Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_acetone.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-31615.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= 31617. 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 12-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=acetone) ---------------------------------------------------------------------- 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=19,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.00990 SCF Done: E(RM06L) = -1795.28921676 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58388 -24.54614 -24.53842 -18.99399 -14.29187 Alpha occ. eigenvalues -- -14.23036 -14.20025 -14.19644 -14.19535 -10.16441 Alpha occ. eigenvalues -- -10.16145 -10.15253 -10.13828 -10.13744 -10.12252 Alpha occ. eigenvalues -- -10.12048 -10.11420 -10.11287 -10.11250 -10.10365 Alpha occ. eigenvalues -- -10.09909 -10.09660 -10.09217 -10.09135 -10.08581 Alpha occ. eigenvalues -- -10.08497 -10.08385 -10.08251 -10.08061 -10.07724 Alpha occ. eigenvalues -- -10.05920 -7.93785 -5.84923 -5.84519 -5.84131 Alpha occ. eigenvalues -- -1.21642 -1.21374 -1.05756 -1.01482 -0.94214 Alpha occ. eigenvalues -- -0.88656 -0.87243 -0.84561 -0.84342 -0.82154 Alpha occ. eigenvalues -- -0.79446 -0.77589 -0.76740 -0.74088 -0.73348 Alpha occ. eigenvalues -- -0.73254 -0.71200 -0.69668 -0.64152 -0.62746 Alpha occ. eigenvalues -- -0.60677 -0.60355 -0.60044 -0.59349 -0.57623 Alpha occ. eigenvalues -- -0.56650 -0.55536 -0.53062 -0.52600 -0.51183 Alpha occ. eigenvalues -- -0.50962 -0.50478 -0.48528 -0.48254 -0.46557 Alpha occ. eigenvalues -- -0.46279 -0.44861 -0.44330 -0.43879 -0.43220 Alpha occ. eigenvalues -- -0.42665 -0.42309 -0.41775 -0.41160 -0.40858 Alpha occ. eigenvalues -- -0.40369 -0.40139 -0.39968 -0.39563 -0.39058 Alpha occ. eigenvalues -- -0.38106 -0.37518 -0.37258 -0.36108 -0.35640 Alpha occ. eigenvalues -- -0.34649 -0.34268 -0.33942 -0.33422 -0.33300 Alpha occ. eigenvalues -- -0.33049 -0.32803 -0.32759 -0.32606 -0.31818 Alpha occ. eigenvalues -- -0.30731 -0.29982 -0.28217 -0.27919 -0.26371 Alpha occ. eigenvalues -- -0.26232 -0.26075 -0.25410 -0.25189 -0.24645 Alpha occ. eigenvalues -- -0.24271 -0.22905 -0.21202 Alpha virt. eigenvalues -- -0.08864 -0.05740 -0.04230 -0.04108 -0.03485 Alpha virt. eigenvalues -- -0.03046 -0.01097 0.00179 0.00608 0.01063 Alpha virt. eigenvalues -- 0.05887 0.06783 0.07647 0.08091 0.09011 Alpha virt. eigenvalues -- 0.10319 0.10855 0.10893 0.11531 0.11849 Alpha virt. eigenvalues -- 0.12649 0.12805 0.13497 0.13818 0.14607 Alpha virt. eigenvalues -- 0.14840 0.15106 0.15357 0.15657 0.16538 Alpha virt. eigenvalues -- 0.17047 0.17433 0.18102 0.18687 0.19303 Alpha virt. eigenvalues -- 0.19775 0.20011 0.20242 0.21106 0.22081 Alpha virt. eigenvalues -- 0.22908 0.23266 0.23955 0.24873 0.25290 Alpha virt. eigenvalues -- 0.27290 0.28475 0.28819 0.29443 0.30638 Alpha virt. eigenvalues -- 0.31583 0.31910 0.32445 0.33822 0.34900 Alpha virt. eigenvalues -- 0.36343 0.37233 0.37700 0.38418 0.39047 Alpha virt. eigenvalues -- 0.40610 0.41807 0.42933 0.44027 0.46701 Alpha virt. eigenvalues -- 0.47422 0.48661 0.49189 0.49785 0.50351 Alpha virt. eigenvalues -- 0.50543 0.50957 0.51185 0.52033 0.52739 Alpha virt. eigenvalues -- 0.52901 0.53534 0.54181 0.54436 0.55062 Alpha virt. eigenvalues -- 0.55345 0.55984 0.56563 0.57108 0.57242 Alpha virt. eigenvalues -- 0.57329 0.57692 0.57925 0.58449 0.58936 Alpha virt. eigenvalues -- 0.59458 0.59880 0.60643 0.60716 0.61712 Alpha virt. eigenvalues -- 0.62201 0.62983 0.63354 0.63873 0.64258 Alpha virt. eigenvalues -- 0.64333 0.64423 0.64906 0.65504 0.66322 Alpha virt. eigenvalues -- 0.67347 0.68639 0.69725 0.70301 0.71434 Alpha virt. eigenvalues -- 0.71616 0.71861 0.72909 0.73234 0.73554 Alpha virt. eigenvalues -- 0.74962 0.75657 0.76379 0.76739 0.76975 Alpha virt. eigenvalues -- 0.77103 0.77401 0.78682 0.79030 0.79471 Alpha virt. eigenvalues -- 0.80294 0.80464 0.80686 0.81072 0.81397 Alpha virt. eigenvalues -- 0.82157 0.82266 0.83028 0.83875 0.84525 Alpha virt. eigenvalues -- 0.84728 0.85313 0.85841 0.86113 0.86576 Alpha virt. eigenvalues -- 0.86647 0.87684 0.88002 0.88371 0.89151 Alpha virt. eigenvalues -- 0.90249 0.91801 0.91970 0.93119 0.93546 Alpha virt. eigenvalues -- 0.93952 0.95493 0.95743 0.95900 0.97601 Alpha virt. eigenvalues -- 0.98128 0.99295 0.99946 1.00762 1.01480 Alpha virt. eigenvalues -- 1.02645 1.03134 1.04765 1.06234 1.08292 Alpha virt. eigenvalues -- 1.08725 1.10504 1.10768 1.11947 1.12830 Alpha virt. eigenvalues -- 1.14079 1.14656 1.15711 1.16273 1.17010 Alpha virt. eigenvalues -- 1.17540 1.18422 1.19370 1.20002 1.20762 Alpha virt. eigenvalues -- 1.21346 1.22283 1.23017 1.23745 1.25254 Alpha virt. eigenvalues -- 1.26332 1.26997 1.28201 1.28821 1.30241 Alpha virt. eigenvalues -- 1.30560 1.30909 1.31484 1.32708 1.33224 Alpha virt. eigenvalues -- 1.33488 1.33895 1.34502 1.35427 1.35983 Alpha virt. eigenvalues -- 1.36398 1.36761 1.37383 1.38518 1.39721 Alpha virt. eigenvalues -- 1.40786 1.41292 1.41848 1.43002 1.44415 Alpha virt. eigenvalues -- 1.44870 1.45910 1.47520 1.48160 1.48543 Alpha virt. eigenvalues -- 1.49975 1.51224 1.51880 1.52958 1.54033 Alpha virt. eigenvalues -- 1.57198 1.58185 1.59220 1.60500 1.61718 Alpha virt. eigenvalues -- 1.63070 1.63918 1.65037 1.67786 1.69150 Alpha virt. eigenvalues -- 1.70773 1.71995 1.72902 1.73446 1.74352 Alpha virt. eigenvalues -- 1.74768 1.75223 1.75548 1.77040 1.78269 Alpha virt. eigenvalues -- 1.78620 1.78821 1.79103 1.79937 1.80918 Alpha virt. eigenvalues -- 1.81059 1.81333 1.83081 1.84100 1.84462 Alpha virt. eigenvalues -- 1.85570 1.85996 1.86409 1.87595 1.88524 Alpha virt. eigenvalues -- 1.89684 1.90171 1.90726 1.91378 1.91883 Alpha virt. eigenvalues -- 1.91934 1.92233 1.92816 1.93270 1.94911 Alpha virt. eigenvalues -- 1.95189 1.96296 1.96949 1.97069 1.97829 Alpha virt. eigenvalues -- 1.98957 1.99946 2.01342 2.02459 2.03484 Alpha virt. eigenvalues -- 2.04244 2.04381 2.05011 2.05220 2.06619 Alpha virt. eigenvalues -- 2.08125 2.08148 2.08913 2.09472 2.10426 Alpha virt. eigenvalues -- 2.11053 2.11462 2.13385 2.13881 2.14675 Alpha virt. eigenvalues -- 2.17869 2.18821 2.20643 2.21402 2.22561 Alpha virt. eigenvalues -- 2.23862 2.24173 2.24748 2.25800 2.26347 Alpha virt. eigenvalues -- 2.26891 2.27233 2.27984 2.29029 2.30376 Alpha virt. eigenvalues -- 2.30558 2.31146 2.31788 2.32923 2.33185 Alpha virt. eigenvalues -- 2.35213 2.35821 2.36589 2.37864 2.38510 Alpha virt. eigenvalues -- 2.39757 2.40335 2.41345 2.41743 2.42458 Alpha virt. eigenvalues -- 2.43144 2.45490 2.46680 2.47252 2.48261 Alpha virt. eigenvalues -- 2.49010 2.49369 2.49524 2.50498 2.51383 Alpha virt. eigenvalues -- 2.52292 2.53862 2.55226 2.55835 2.57348 Alpha virt. eigenvalues -- 2.57917 2.58210 2.59591 2.60108 2.60314 Alpha virt. eigenvalues -- 2.61144 2.61836 2.62126 2.62612 2.63139 Alpha virt. eigenvalues -- 2.63794 2.66095 2.66512 2.67667 2.68212 Alpha virt. eigenvalues -- 2.69971 2.71050 2.71242 2.72071 2.72774 Alpha virt. eigenvalues -- 2.74658 2.75990 2.77842 2.78563 2.79020 Alpha virt. eigenvalues -- 2.81035 2.81955 2.82229 2.83109 2.85185 Alpha virt. eigenvalues -- 2.85947 2.86235 2.87336 2.89928 2.92949 Alpha virt. eigenvalues -- 2.93293 2.95344 2.96159 2.97234 2.98262 Alpha virt. eigenvalues -- 3.00980 3.02067 3.05729 3.08705 3.09727 Alpha virt. eigenvalues -- 3.10915 3.11594 3.13371 3.15185 3.17113 Alpha virt. eigenvalues -- 3.17767 3.22915 3.23467 3.25128 3.25538 Alpha virt. eigenvalues -- 3.30824 3.31220 3.32398 3.35828 3.37066 Alpha virt. eigenvalues -- 3.40978 3.42279 3.44277 3.46845 3.47711 Alpha virt. eigenvalues -- 3.50766 3.51249 3.51806 3.52885 3.54993 Alpha virt. eigenvalues -- 3.57687 3.59141 3.62577 3.80793 3.86389 Alpha virt. eigenvalues -- 3.89751 4.03567 4.11519 4.14255 4.16286 Alpha virt. eigenvalues -- 4.17104 4.17692 4.22001 4.23064 4.23297 Alpha virt. eigenvalues -- 4.25113 4.27053 4.31367 4.36429 4.41114 Alpha virt. eigenvalues -- 4.43779 4.45013 4.49829 4.51340 4.52289 Alpha virt. eigenvalues -- 4.52818 4.57200 4.60818 4.68769 4.72966 Alpha virt. eigenvalues -- 4.73023 4.85178 4.95664 5.00410 5.36151 Alpha virt. eigenvalues -- 5.74651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.391710 -0.000057 -0.000000 0.000057 0.000078 -0.080503 2 F -0.000057 9.162987 -0.000001 0.000015 -0.001310 -0.000000 3 F -0.000000 -0.000001 9.135127 0.000000 -0.000000 -0.000000 4 O 0.000057 0.000015 0.000000 8.275042 -0.003619 0.002375 5 N 0.000078 -0.001310 -0.000000 -0.003619 6.766441 0.000006 6 N -0.080503 -0.000000 -0.000000 0.002375 0.000006 6.926870 7 N -0.000003 -0.000005 0.000000 -0.011793 0.253091 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.082138 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002938 -0.000611 0.000000 0.208992 -0.040633 -0.002713 11 C -0.064489 -0.004483 -0.000000 -0.065481 0.003449 -0.062321 12 C 0.002623 -0.000007 -0.000000 -0.044924 0.230358 -0.002139 13 C -0.000266 -0.053057 0.000065 -0.052855 -0.011581 -0.000006 14 C 0.004049 0.000079 -0.000000 -0.002484 -0.000083 -0.004797 15 C 0.271208 -0.000036 0.000000 -0.000511 0.000419 0.436449 16 C -0.000034 0.240963 0.002947 0.002605 0.000704 -0.000001 17 C 0.000003 0.003022 0.003027 -0.006106 0.000486 0.000002 18 C -0.088474 -0.000000 -0.000000 0.000250 -0.000004 0.422154 19 C -0.000001 -0.034713 -0.032386 -0.000065 -0.000009 0.000000 20 C -0.000000 -0.000027 -0.036838 0.000835 0.000005 0.000000 21 C 0.000001 0.000541 0.000000 -0.000170 0.374375 -0.000000 22 C 0.310439 0.000000 0.000000 -0.000010 -0.000001 -0.114977 23 C -0.000000 0.002390 0.257723 -0.000011 0.000023 0.000000 24 C 0.002547 0.000000 -0.000000 0.000009 -0.000000 -0.062681 25 C 0.000000 -0.000001 0.000000 0.000230 -0.113897 -0.000000 26 C 0.000240 0.000000 0.000000 0.000000 0.000000 0.004404 27 C 0.000112 -0.000000 0.000000 -0.000033 0.000000 -0.008300 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 -0.003911 0.010115 0.000000 0.003110 -0.000026 0.003296 33 H -0.003695 0.000191 0.000000 -0.000472 -0.035648 0.000935 34 H -0.000178 0.008100 0.000000 0.003530 -0.032109 0.000137 35 H 0.000166 -0.000002 -0.000000 0.006149 -0.000002 0.005974 36 H -0.000143 0.000008 0.000000 -0.000325 -0.000001 0.000234 37 H 0.000495 0.000000 0.000000 0.000174 0.000001 0.000049 38 H 0.000007 0.000002 0.000000 0.284313 -0.006346 -0.000026 39 H 0.000000 -0.000022 -0.000024 0.018016 0.000034 -0.000000 40 H 0.000000 -0.000695 -0.001440 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000836 0.000004 -0.000001 0.000000 42 H 0.000000 0.001632 -0.000000 0.000001 -0.041677 0.000000 43 H -0.029780 0.000000 -0.000000 -0.000000 0.000000 0.003643 44 H -0.000000 -0.000000 0.000000 0.000003 0.004616 0.000000 45 H -0.000027 0.000000 0.000000 0.000000 -0.000000 -0.000012 46 H 0.000092 -0.000000 -0.000000 0.000136 -0.000000 0.015179 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 -0.002938 -0.064489 0.002623 2 F -0.000005 0.000018 0.000000 -0.000611 -0.004483 -0.000007 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011793 -0.000011 -0.000000 0.208992 -0.065481 -0.044924 5 N 0.253091 -0.082138 0.000000 -0.040633 0.003449 0.230358 6 N 0.000002 0.000000 -0.000000 -0.002713 -0.062321 -0.002139 7 N 6.873607 -0.065064 0.000000 -0.000798 0.000044 -0.053750 8 N -0.065064 6.778569 0.000000 -0.000116 0.000000 0.005445 9 N 0.000000 0.000000 6.740583 -0.000000 0.000000 0.000000 10 C -0.000798 -0.000116 -0.000000 4.896035 0.345497 0.328137 11 C 0.000044 0.000000 0.000000 0.345497 5.112975 -0.051714 12 C -0.053750 0.005445 0.000000 0.328137 -0.051714 5.043900 13 C -0.000702 -0.000619 0.000000 0.298097 -0.065221 -0.069476 14 C -0.000001 -0.000000 -0.000000 -0.047149 0.345139 0.004987 15 C -0.000016 -0.000000 0.000000 -0.042510 0.333752 -0.005702 16 C 0.000036 -0.000217 0.000000 -0.049214 0.000269 -0.004098 17 C 0.000447 -0.000112 -0.000000 -0.042894 -0.002956 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-0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000173 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 0.460439 -0.000000 0.000410 -0.000007 0.000001 0.000000 44 H -0.000000 0.487184 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000410 -0.000000 0.534682 -0.000147 -0.003782 0.000017 46 H -0.000007 -0.000000 -0.000147 0.514498 0.000016 -0.003634 47 H 0.000001 -0.000000 -0.003782 0.000016 0.503920 -0.000142 48 H 0.000000 0.000000 0.000017 -0.003634 -0.000142 0.505856 Mulliken charges: 1 1 S 0.290650 2 F -0.335034 3 F -0.327365 4 O -0.616975 5 N -0.265002 6 N -0.483779 7 N -0.338649 8 N -0.517683 9 N -0.532295 10 C 0.294230 11 C -0.121785 12 C -0.109651 13 C -0.021275 14 C -0.378128 15 C 0.060935 16 C 0.383066 17 C -0.154782 18 C 0.290201 19 C -0.284973 20 C -0.220050 21 C 0.252130 22 C -0.407992 23 C 0.424365 24 C 0.066654 25 C 0.205901 26 C -0.164585 27 C -0.154353 28 C -0.139245 29 C -0.133827 30 C 0.057203 31 C 0.271558 32 H 0.142704 33 H 0.181498 34 H 0.169695 35 H 0.155209 36 H 0.132330 37 H 0.143269 38 H 0.359782 39 H 0.163873 40 H 0.197091 41 H 0.178318 42 H 0.205811 43 H 0.207305 44 H 0.182212 45 H 0.157181 46 H 0.169546 47 H 0.183131 48 H 0.181581 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.290650 2 F -0.335034 3 F -0.327365 4 O -0.257193 5 N -0.265002 6 N -0.483779 7 N -0.338649 8 N -0.517683 9 N -0.532295 10 C 0.294230 11 C 0.020919 12 C 0.241542 13 C -0.021275 14 C 0.052680 15 C 0.060935 16 C 0.383066 17 C 0.009091 18 C 0.290201 19 C -0.087882 20 C -0.041732 21 C 0.457941 22 C -0.200687 23 C 0.424365 24 C 0.066654 25 C 0.388112 26 C -0.007404 27 C 0.015194 28 C 0.043886 29 C 0.047754 30 C 0.057203 31 C 0.271558 Electronic spatial extent (au): = 17466.2862 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3937 Y= -2.9949 Z= 5.1972 Tot= 8.0667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -257.2470 YY= -188.5931 ZZ= -166.6237 XY= -1.1783 XZ= 27.6442 YZ= -4.9854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0924 YY= 15.5615 ZZ= 37.5309 XY= -1.1783 XZ= 27.6442 YZ= -4.9854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -665.5770 YYY= 21.4250 ZZZ= -37.7386 XYY= 10.4763 XXY= -118.5978 XXZ= 230.3497 XZZ= -28.1545 YZZ= 14.0743 YYZ= -37.7286 XYZ= 29.3290 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26630.6882 YYYY= -2591.9548 ZZZZ= -1991.2326 XXXY= -212.0285 XXXZ= 1900.8899 YYYX= 498.6069 YYYZ= -15.0844 ZZZX= 104.6949 ZZZY= 75.7627 XXYY= -3826.0471 XXZZ= -3494.7511 YYZZ= -786.2427 XXYZ= 36.7803 YYXZ= 72.5406 ZZXY= 38.4184 N-N= 3.104925864908D+03 E-N=-1.041216114703D+04 KE= 1.783702925295D+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 0.001218869 0.000412624 -0.001319304 2 9 -0.000310926 0.000089326 -0.001535502 3 9 -0.002294200 -0.000260911 -0.000645604 4 8 0.001220793 0.001383049 -0.001584832 5 7 -0.001904973 0.000604379 0.000724423 6 7 0.000726134 0.000428332 -0.002021487 7 7 -0.001079922 0.001196865 0.000469912 8 7 -0.000446456 0.001063268 -0.000937086 9 7 0.001283720 0.000334311 -0.000607425 10 6 -0.001276390 -0.000937665 0.001944056 11 6 -0.000484031 -0.000095446 0.000597925 12 6 0.000350618 -0.001190097 0.000897296 13 6 0.000265359 0.000171627 -0.000491990 14 6 -0.000245636 -0.000083159 0.000407023 15 6 -0.001645340 -0.000541077 0.002331319 16 6 0.000341522 -0.000374826 0.001812268 17 6 0.000535372 -0.000002270 0.000217661 18 6 0.000337568 0.000008524 0.000787842 19 6 -0.000786783 -0.000033572 -0.000039528 20 6 -0.000947664 0.000107938 -0.000836850 21 6 0.001965022 -0.003999398 0.002457433 22 6 -0.000076963 -0.000261508 0.000194251 23 6 0.003438969 0.000299777 0.001115712 24 6 -0.000669228 -0.000109357 0.000247226 25 6 0.001133585 0.001581584 -0.002805243 26 6 0.000505858 -0.000182547 0.001310795 27 6 0.000506098 0.000153006 -0.000203013 28 6 0.001126974 0.000040709 0.000969644 29 6 -0.000219826 0.000325871 -0.002179652 30 6 0.000015228 -0.000004077 0.000054379 31 6 -0.002529747 -0.000630883 0.001021291 32 1 0.000407550 0.000005759 -0.000545221 33 1 -0.000389019 0.000305857 0.000364651 34 1 0.000263678 0.000324262 -0.000369597 35 1 -0.000032766 -0.000341760 -0.000380007 36 1 0.000126732 -0.000054571 -0.000031044 37 1 -0.000151845 0.000092470 0.000024023 38 1 -0.000549084 -0.000230972 -0.000455923 39 1 -0.000564290 0.000151575 -0.000317541 40 1 0.000138749 -0.000035611 0.000171370 41 1 0.000290598 0.000050581 -0.000168812 42 1 0.000320059 0.000102579 -0.000076401 43 1 -0.000133956 -0.000027135 0.000175096 44 1 0.000079899 0.000061570 -0.000217739 45 1 0.000278430 0.000173262 -0.000457643 46 1 0.000739318 0.000156655 -0.000473460 47 1 -0.000456685 -0.000146057 0.000363773 48 1 -0.000420971 -0.000082864 0.000041531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003999398 RMS 0.000958287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003364194 RMS 0.000591305 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=-4.91033549D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06596222 RMS(Int)= 0.00098480 Iteration 2 RMS(Cart)= 0.00189065 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00092 0.00000 -0.00305 -0.00305 3.32187 R2 3.23696 -0.00104 0.00000 -0.00345 -0.00345 3.23351 R3 2.56933 -0.00156 0.00000 -0.00293 -0.00293 2.56640 R4 2.53326 0.00239 0.00000 0.00419 0.00419 2.53746 R5 2.66157 0.00236 0.00000 0.00533 0.00533 2.66690 R6 1.84062 -0.00007 0.00000 -0.00014 -0.00014 1.84048 R7 2.57044 0.00159 0.00000 0.00266 0.00266 2.57310 R8 2.73482 0.00053 0.00000 0.00136 0.00136 2.73618 R9 2.54752 -0.00201 0.00000 -0.00376 -0.00376 2.54375 R10 2.45366 0.00233 0.00000 0.00365 0.00365 2.45731 R11 2.60112 0.00152 0.00000 0.00323 0.00323 2.60435 R12 2.51063 -0.00089 0.00000 -0.00153 -0.00153 2.50910 R13 2.49812 0.00336 0.00000 0.00568 0.00568 2.50380 R14 2.55908 0.00141 0.00000 0.00288 0.00288 2.56196 R15 2.20861 0.00146 0.00000 0.00119 0.00119 2.20980 R16 2.94636 0.00054 0.00000 0.00201 0.00201 2.94838 R17 2.92101 0.00043 0.00000 0.00154 0.00154 2.92255 R18 2.89062 0.00004 0.00000 0.00013 0.00013 2.89075 R19 2.88133 0.00019 0.00000 0.00062 0.00062 2.88195 R20 2.83537 0.00063 0.00000 0.00194 0.00194 2.83731 R21 2.07301 -0.00062 0.00000 -0.00181 -0.00181 2.07120 R22 2.06789 -0.00026 0.00000 -0.00075 -0.00075 2.06713 R23 2.06222 -0.00053 0.00000 -0.00153 -0.00153 2.06069 R24 2.63472 0.00029 0.00000 0.00063 0.00063 2.63535 R25 2.63883 0.00054 0.00000 0.00119 0.00119 2.64002 R26 2.06107 0.00010 0.00000 0.00027 0.00027 2.06134 R27 2.06581 -0.00009 0.00000 -0.00028 -0.00028 2.06554 R28 2.06417 -0.00013 0.00000 -0.00038 -0.00038 2.06379 R29 2.61679 0.00006 0.00000 0.00011 0.00011 2.61690 R30 2.62763 0.00018 0.00000 0.00039 0.00039 2.62803 R31 2.05035 -0.00012 0.00000 -0.00033 -0.00033 2.05001 R32 2.60143 -0.00014 0.00000 -0.00042 -0.00042 2.60101 R33 2.76647 0.00012 0.00000 0.00032 0.00032 2.76679 R34 2.62262 -0.00003 0.00000 -0.00009 -0.00009 2.62253 R35 2.04614 0.00004 0.00000 0.00012 0.00012 2.04626 R36 2.62102 0.00008 0.00000 0.00016 0.00016 2.62118 R37 2.04798 0.00007 0.00000 0.00020 0.00020 2.04818 R38 2.04432 -0.00022 0.00000 -0.00062 -0.00062 2.04370 R39 2.04242 0.00005 0.00000 0.00015 0.00015 2.04257 R40 2.65166 0.00100 0.00000 0.00221 0.00221 2.65387 R41 2.65154 0.00132 0.00000 0.00291 0.00291 2.65445 R42 2.04258 0.00019 0.00000 0.00052 0.00052 2.04310 R43 2.61468 -0.00041 0.00000 -0.00083 -0.00083 2.61384 R44 2.05293 -0.00050 0.00000 -0.00141 -0.00141 2.05152 R45 2.61685 -0.00055 0.00000 -0.00115 -0.00115 2.61570 R46 2.05003 -0.00035 0.00000 -0.00099 -0.00099 2.04904 R47 2.65306 0.00099 0.00000 0.00221 0.00221 2.65527 R48 2.05059 -0.00017 0.00000 -0.00049 -0.00049 2.05010 R49 2.65105 0.00067 0.00000 0.00148 0.00148 2.65253 R50 2.05085 -0.00009 0.00000 -0.00024 -0.00024 2.05061 R51 2.69286 -0.00134 0.00000 -0.00320 -0.00320 2.68966 A1 1.55446 0.00099 0.00000 0.00289 0.00289 1.55735 A2 1.86644 0.00004 0.00000 0.00023 0.00023 1.86667 A3 2.08936 0.00008 0.00000 0.00096 0.00095 2.09031 A4 1.91009 0.00049 0.00000 0.00161 0.00160 1.91169 A5 2.27120 -0.00056 0.00000 -0.00158 -0.00159 2.26962 A6 1.95438 -0.00083 0.00000 -0.00198 -0.00198 1.95240 A7 1.77775 0.00150 0.00000 0.00507 0.00507 1.78282 A8 1.78303 0.00119 0.00000 0.00669 0.00668 1.78972 A9 1.86407 0.00054 0.00000 0.00533 0.00533 1.86940 A10 1.89874 0.00010 0.00000 0.00158 0.00158 1.90032 A11 1.93457 -0.00049 0.00000 -0.00427 -0.00426 1.93031 A12 1.92265 -0.00040 0.00000 -0.00145 -0.00146 1.92119 A13 1.91144 -0.00002 0.00000 -0.00097 -0.00096 1.91048 A14 1.93125 0.00027 0.00000 -0.00007 -0.00007 1.93118 A15 1.93435 0.00029 0.00000 0.00357 0.00355 1.93790 A16 1.95511 0.00012 0.00000 0.00404 0.00402 1.95913 A17 1.85004 -0.00009 0.00000 -0.00215 -0.00215 1.84789 A18 1.92763 0.00000 0.00000 0.00247 0.00245 1.93007 A19 1.91384 -0.00036 0.00000 -0.00709 -0.00709 1.90675 A20 1.88025 0.00001 0.00000 -0.00151 -0.00151 1.87875 A21 1.93493 -0.00020 0.00000 -0.00074 -0.00074 1.93419 A22 1.90249 -0.00037 0.00000 -0.00411 -0.00411 1.89839 A23 1.87705 0.00016 0.00000 0.00081 0.00081 1.87786 A24 1.89147 0.00055 0.00000 0.00444 0.00444 1.89591 A25 1.95675 0.00003 0.00000 0.00095 0.00095 1.95770 A26 1.90036 -0.00019 0.00000 -0.00161 -0.00162 1.89874 A27 2.14449 -0.00050 0.00000 -0.00208 -0.00208 2.14241 A28 2.10963 0.00044 0.00000 0.00170 0.00170 2.11133 A29 2.02905 0.00006 0.00000 0.00038 0.00038 2.02943 A30 1.91858 0.00076 0.00000 0.00548 0.00547 1.92406 A31 1.93313 0.00002 0.00000 -0.00023 -0.00023 1.93290 A32 1.92900 -0.00022 0.00000 -0.00176 -0.00176 1.92724 A33 1.89695 -0.00033 0.00000 -0.00130 -0.00130 1.89565 A34 1.89319 -0.00020 0.00000 -0.00059 -0.00059 1.89261 A35 1.89210 -0.00005 0.00000 -0.00171 -0.00171 1.89038 A36 1.98677 -0.00040 0.00000 -0.00095 -0.00096 1.98581 A37 2.11238 -0.00011 0.00000 -0.00070 -0.00072 2.11166 A38 2.18395 0.00051 0.00000 0.00176 0.00175 2.18570 A39 2.07782 -0.00012 0.00000 -0.00050 -0.00050 2.07731 A40 2.04442 0.00015 0.00000 0.00059 0.00059 2.04501 A41 2.16089 -0.00002 0.00000 -0.00006 -0.00006 2.16083 A42 2.13331 0.00001 0.00000 0.00023 0.00023 2.13354 A43 2.05037 0.00064 0.00000 0.00390 0.00390 2.05426 A44 2.09949 -0.00065 0.00000 -0.00410 -0.00411 2.09538 A45 1.99978 0.00024 0.00000 0.00102 0.00102 2.00081 A46 2.07754 0.00119 0.00000 0.00470 0.00470 2.08224 A47 2.20586 -0.00142 0.00000 -0.00572 -0.00572 2.20013 A48 2.04720 -0.00029 0.00000 -0.00135 -0.00135 2.04585 A49 2.11374 -0.00008 0.00000 -0.00073 -0.00073 2.11301 A50 2.12225 0.00037 0.00000 0.00208 0.00208 2.12433 A51 2.06881 -0.00045 0.00000 -0.00194 -0.00194 2.06687 A52 2.12407 -0.00011 0.00000 -0.00112 -0.00112 2.12295 A53 2.09030 0.00056 0.00000 0.00306 0.00306 2.09336 A54 1.93424 -0.00127 0.00000 -0.00524 -0.00525 1.92899 A55 2.13482 0.00045 0.00000 0.00147 0.00148 2.13630 A56 2.21410 0.00082 0.00000 0.00376 0.00377 2.21787 A57 1.92935 -0.00000 0.00000 -0.00096 -0.00096 1.92838 A58 2.10619 -0.00022 0.00000 -0.00088 -0.00088 2.10532 A59 2.24762 0.00022 0.00000 0.00184 0.00185 2.24946 A60 2.06979 -0.00022 0.00000 -0.00088 -0.00088 2.06890 A61 2.08630 -0.00047 0.00000 -0.00185 -0.00185 2.08444 A62 2.12710 0.00069 0.00000 0.00274 0.00274 2.12984 A63 2.12517 -0.00118 0.00000 -0.00475 -0.00475 2.12042 A64 2.08778 0.00108 0.00000 0.00426 0.00426 2.09204 A65 2.07024 0.00010 0.00000 0.00049 0.00049 2.07073 A66 2.01936 -0.00191 0.00000 -0.00797 -0.00797 2.01139 A67 2.11424 0.00080 0.00000 0.00302 0.00302 2.11726 A68 2.14954 0.00111 0.00000 0.00495 0.00495 2.15449 A69 2.11170 -0.00014 0.00000 -0.00051 -0.00051 2.11119 A70 2.09509 0.00034 0.00000 0.00195 0.00195 2.09704 A71 2.07639 -0.00020 0.00000 -0.00144 -0.00144 2.07495 A72 2.10872 0.00036 0.00000 0.00172 0.00172 2.11044 A73 2.06811 0.00066 0.00000 0.00436 0.00436 2.07247 A74 2.10635 -0.00102 0.00000 -0.00607 -0.00607 2.10027 A75 2.09453 -0.00052 0.00000 -0.00218 -0.00218 2.09234 A76 2.10318 -0.00033 0.00000 -0.00258 -0.00258 2.10059 A77 2.08548 0.00085 0.00000 0.00476 0.00476 2.09024 A78 2.09701 -0.00096 0.00000 -0.00426 -0.00426 2.09275 A79 2.10167 0.00005 0.00000 -0.00058 -0.00058 2.10109 A80 2.08451 0.00092 0.00000 0.00484 0.00484 2.08935 A81 2.08418 0.00116 0.00000 0.00474 0.00474 2.08892 A82 2.09782 -0.00036 0.00000 -0.00148 -0.00149 2.09634 A83 2.10118 -0.00080 0.00000 -0.00325 -0.00326 2.09793 A84 3.14085 0.00004 0.00000 0.00248 0.00248 3.14332 A85 3.14167 0.00002 0.00000 0.00104 0.00104 3.14271 D1 0.00732 -0.00004 0.00000 -0.00094 -0.00094 0.00638 D2 -3.12159 -0.00015 0.00000 -0.00947 -0.00946 -3.13105 D3 -0.00706 0.00002 0.00000 0.00121 0.00121 -0.00585 D4 -3.14120 0.00001 0.00000 0.00064 0.00064 -3.14056 D5 -2.84751 -0.00039 0.00000 -0.02776 -0.02777 -2.87527 D6 -0.77262 -0.00051 0.00000 -0.02567 -0.02567 -0.79828 D7 1.35462 -0.00042 0.00000 -0.02743 -0.02743 1.32719 D8 3.00670 -0.00005 0.00000 0.00011 0.00010 3.00679 D9 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0.00000 -0.00499 -0.00500 -3.13425 D28 -0.00835 0.00002 0.00000 0.00024 0.00025 -0.00810 D29 -3.14047 0.00001 0.00000 0.00057 0.00057 -3.13990 D30 -0.91401 -0.00019 0.00000 -0.05333 -0.05333 -0.96734 D31 1.24757 0.00012 0.00000 -0.04451 -0.04450 1.20306 D32 -2.98942 0.00015 0.00000 -0.04548 -0.04548 -3.03489 D33 -2.97329 -0.00040 0.00000 -0.05751 -0.05752 -3.03080 D34 -0.81171 -0.00010 0.00000 -0.04869 -0.04869 -0.86040 D35 1.23449 -0.00007 0.00000 -0.04966 -0.04966 1.18483 D36 1.18198 -0.00047 0.00000 -0.05586 -0.05586 1.12611 D37 -2.93964 -0.00016 0.00000 -0.04704 -0.04703 -2.98667 D38 -0.89343 -0.00013 0.00000 -0.04800 -0.04801 -0.94144 D39 1.28574 -0.00046 0.00000 -0.03094 -0.03094 1.25480 D40 -0.80151 -0.00023 0.00000 -0.02825 -0.02824 -0.82976 D41 -2.89943 -0.00038 0.00000 -0.02977 -0.02978 -2.92921 D42 -2.95966 0.00002 0.00000 -0.02441 -0.02441 -2.98407 D43 1.23627 0.00026 0.00000 -0.02171 -0.02171 1.21456 D44 -0.86165 0.00011 0.00000 -0.02324 -0.02324 -0.88489 D45 -0.84352 -0.00010 0.00000 -0.02663 -0.02663 -0.87015 D46 -2.93077 0.00014 0.00000 -0.02393 -0.02393 -2.95470 D47 1.25449 -0.00001 0.00000 -0.02546 -0.02546 1.22903 D48 -3.03950 -0.00010 0.00000 -0.05189 -0.05189 -3.09139 D49 0.09834 -0.00011 0.00000 -0.05277 -0.05278 0.04556 D50 1.19135 -0.00045 0.00000 -0.05528 -0.05528 1.13607 D51 -1.95399 -0.00046 0.00000 -0.05616 -0.05617 -2.01016 D52 -0.93140 -0.00011 0.00000 -0.05278 -0.05278 -0.98418 D53 2.20643 -0.00013 0.00000 -0.05367 -0.05366 2.15277 D54 1.11959 0.00019 0.00000 0.00863 0.00864 1.12823 D55 -0.97699 0.00009 0.00000 0.00684 0.00684 -0.97014 D56 -3.07430 0.00029 0.00000 0.01029 0.01029 -3.06401 D57 -1.05764 -0.00017 0.00000 -0.00092 -0.00092 -1.05856 D58 3.12897 -0.00027 0.00000 -0.00272 -0.00272 3.12625 D59 1.03165 -0.00007 0.00000 0.00073 0.00073 1.03238 D60 -3.12712 0.00004 0.00000 0.00382 0.00382 -3.12330 D61 1.05949 -0.00006 0.00000 0.00203 0.00202 1.06152 D62 -1.03782 0.00013 0.00000 0.00547 0.00547 -1.03235 D63 1.79260 -0.00012 0.00000 -0.00082 -0.00082 1.79179 D64 -1.33480 -0.00024 0.00000 -0.01034 -0.01035 -1.34515 D65 -2.32525 0.00034 0.00000 0.00858 0.00859 -2.31666 D66 0.83053 0.00022 0.00000 -0.00094 -0.00094 0.82959 D67 -0.23540 -0.00009 0.00000 0.00047 0.00047 -0.23493 D68 2.92038 -0.00021 0.00000 -0.00905 -0.00906 2.91133 D69 0.00340 -0.00010 0.00000 -0.00481 -0.00481 -0.00141 D70 3.13311 -0.00003 0.00000 -0.00135 -0.00136 3.13175 D71 -3.13460 -0.00009 0.00000 -0.00397 -0.00397 -3.13857 D72 -0.00489 -0.00001 0.00000 -0.00051 -0.00052 -0.00541 D73 -3.13650 0.00003 0.00000 0.00165 0.00166 -3.13484 D74 0.01285 -0.00007 0.00000 -0.00314 -0.00315 0.00971 D75 0.00158 0.00002 0.00000 0.00082 0.00082 0.00240 D76 -3.13226 -0.00008 0.00000 -0.00397 -0.00398 -3.13624 D77 3.13445 0.00009 0.00000 0.00384 0.00384 3.13829 D78 -0.00463 0.00006 0.00000 0.00245 0.00245 -0.00218 D79 0.00453 0.00001 0.00000 0.00045 0.00045 0.00498 D80 -3.13454 -0.00002 0.00000 -0.00094 -0.00094 -3.13548 D81 0.00182 -0.00003 0.00000 -0.00107 -0.00107 0.00075 D82 -3.14084 -0.00002 0.00000 -0.00089 -0.00088 3.14146 D83 3.13544 0.00009 0.00000 0.00389 0.00388 3.13932 D84 -0.00722 0.00009 0.00000 0.00407 0.00406 -0.00316 D85 0.00583 -0.00001 0.00000 -0.00131 -0.00132 0.00451 D86 3.13919 -0.00000 0.00000 -0.00070 -0.00070 3.13850 D87 -3.13707 0.00004 0.00000 0.00208 0.00207 -3.13500 D88 -0.00370 0.00005 0.00000 0.00269 0.00269 -0.00101 D89 -3.08497 -0.00003 0.00000 -0.00303 -0.00303 -3.08800 D90 0.05736 -0.00006 0.00000 -0.00470 -0.00470 0.05266 D91 0.05798 -0.00008 0.00000 -0.00656 -0.00656 0.05142 D92 -3.08288 -0.00012 0.00000 -0.00823 -0.00823 -3.09111 D93 3.14042 0.00003 0.00000 0.00120 0.00120 -3.14156 D94 -0.00078 -0.00002 0.00000 -0.00068 -0.00068 -0.00146 D95 -0.00370 0.00006 0.00000 0.00259 0.00259 -0.00111 D96 3.13828 0.00002 0.00000 0.00071 0.00071 3.13899 D97 3.13974 -0.00002 0.00000 -0.00091 -0.00091 3.13883 D98 -0.00224 0.00002 0.00000 0.00099 0.00099 -0.00126 D99 -0.00081 -0.00003 0.00000 -0.00109 -0.00109 -0.00190 D100 3.14039 0.00002 0.00000 0.00081 0.00081 3.14120 D101 -3.13976 -0.00002 0.00000 -0.00119 -0.00118 -3.14094 D102 0.00718 -0.00004 0.00000 -0.00205 -0.00205 0.00513 D103 0.00110 0.00001 0.00000 0.00047 0.00047 0.00157 D104 -3.13514 -0.00001 0.00000 -0.00040 -0.00040 -3.13554 D105 3.14024 0.00003 0.00000 0.00145 0.00145 -3.14149 D106 0.00098 -0.00001 0.00000 -0.00026 -0.00026 0.00071 D107 -0.00064 -0.00000 0.00000 -0.00017 -0.00017 -0.00081 D108 -3.13990 -0.00004 0.00000 -0.00188 -0.00189 3.14140 D109 -0.00087 -0.00001 0.00000 -0.00043 -0.00043 -0.00130 D110 -3.14016 -0.00001 0.00000 -0.00029 -0.00029 -3.14045 D111 3.13543 0.00001 0.00000 0.00044 0.00044 3.13587 D112 -0.00386 0.00001 0.00000 0.00058 0.00058 -0.00328 D113 -0.00005 -0.00000 0.00000 -0.00016 -0.00016 -0.00021 D114 -3.14095 -0.00001 0.00000 -0.00062 -0.00062 -3.14157 D115 3.13916 0.00004 0.00000 0.00160 0.00160 3.14076 D116 -0.00174 0.00003 0.00000 0.00114 0.00114 -0.00060 D117 0.00016 0.00000 0.00000 0.00009 0.00009 0.00025 D118 -3.14064 0.00001 0.00000 0.00062 0.00062 -3.14002 D119 3.13947 -0.00000 0.00000 -0.00006 -0.00006 3.13941 D120 -0.00133 0.00001 0.00000 0.00047 0.00047 -0.00086 D121 0.00030 0.00000 0.00000 0.00020 0.00020 0.00050 D122 3.14110 -0.00001 0.00000 -0.00032 -0.00032 3.14077 D123 3.14121 0.00001 0.00000 0.00065 0.00065 -3.14132 D124 -0.00118 0.00000 0.00000 0.00013 0.00013 -0.00105 Item Value Threshold Converged? Maximum Force 0.003364 0.000002 NO RMS Force 0.000591 0.000001 NO Maximum Displacement 0.332005 0.000006 NO RMS Displacement 0.066000 0.000004 NO Predicted change in Energy=-2.580807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.771658 -1.444786 2.617276 2 9 0 -3.563783 -1.130076 1.701816 3 9 0 -6.928010 -1.044877 -1.561479 4 8 0 -0.808840 0.397030 -1.172672 5 7 0 -2.252316 2.014898 0.859587 6 7 0 1.593349 -1.019551 0.215548 7 7 0 -1.985037 2.802208 -0.218710 8 7 0 -3.904004 3.459002 0.792484 9 7 0 8.769401 0.600522 -1.770999 10 6 0 -1.528972 -0.144292 -0.086378 11 6 0 -0.848753 -1.498071 0.286249 12 6 0 -1.447740 0.836685 1.106473 13 6 0 -2.985760 -0.396888 -0.478814 14 6 0 -0.777122 -2.425550 -0.922246 15 6 0 0.514763 -1.303633 0.884028 16 6 0 -3.937702 -0.874452 0.421494 17 6 0 -3.433240 -0.149876 -1.778990 18 6 0 2.689536 -0.890346 1.040780 19 6 0 -5.263916 -1.100120 0.092992 20 6 0 -4.753007 -0.362575 -2.162395 21 6 0 -3.401645 2.414815 1.434989 22 6 0 2.427158 -1.084364 2.377931 23 6 0 -5.648005 -0.835389 -1.214038 24 6 0 3.993516 -0.572674 0.455655 25 6 0 -3.007650 3.649000 -0.206745 26 6 0 5.152150 -0.493183 1.245271 27 6 0 4.102697 -0.340969 -0.925468 28 6 0 6.378479 -0.191487 0.681089 29 6 0 5.324536 -0.039140 -1.501601 30 6 0 6.475313 0.038678 -0.701655 31 6 0 7.735085 0.347603 -1.287607 32 1 0 -1.486049 -1.952691 1.053357 33 1 0 -0.405718 1.142991 1.236616 34 1 0 -1.799832 0.385707 2.034794 35 1 0 -0.130988 -1.996653 -1.689344 36 1 0 -1.770753 -2.581337 -1.350211 37 1 0 -0.371807 -3.397580 -0.633137 38 1 0 -1.067252 1.333163 -1.246420 39 1 0 -2.710499 0.217423 -2.499803 40 1 0 -5.967493 -1.466897 0.829868 41 1 0 -5.089623 -0.167476 -3.174008 42 1 0 -3.814981 1.924519 2.305825 43 1 0 3.108121 -1.041379 3.216230 44 1 0 -3.096024 4.433680 -0.945241 45 1 0 5.096828 -0.673313 2.314410 46 1 0 3.209169 -0.402110 -1.536686 47 1 0 7.267457 -0.133662 1.300210 48 1 0 5.398903 0.138291 -2.569545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442202 0.000000 3 F 8.769653 4.687683 0.000000 4 O 4.500441 4.264323 6.298771 0.000000 5 N 4.919685 3.510008 6.089819 2.971734 0.000000 6 N 2.573771 5.368167 8.704713 3.115183 4.940830 7 N 5.803373 4.652281 6.405941 2.842246 1.361624 8 N 7.017037 4.690658 5.913602 4.776772 2.194997 9 N 9.349018 12.929147 15.784802 9.599068 11.419225 10 C 3.780730 2.882684 5.668915 1.411260 2.465802 11 C 2.839411 3.083932 6.369996 2.391956 3.826180 12 C 3.523260 2.949614 6.378997 2.407487 1.447923 13 C 4.980166 2.372092 4.139250 2.418828 2.854115 14 C 3.986079 4.040969 6.336269 2.833845 5.006866 15 C 1.757859 4.163345 7.838516 2.978959 4.320877 16 C 5.227314 1.358081 3.592098 3.734677 3.373543 17 C 6.219736 3.618541 3.614105 2.748492 3.611498 18 C 2.543816 6.292729 9.964579 4.335359 5.735432 19 C 6.551255 2.340867 2.347241 4.867347 4.400083 20 C 7.385009 4.115269 2.357388 4.136787 4.586743 21 C 5.806098 3.558615 5.777850 4.194519 1.346097 22 C 1.711102 6.029146 10.150846 5.027225 5.814488 23 C 7.500826 3.596251 1.342764 4.993805 4.894360 24 C 3.976625 7.679608 11.116273 5.162789 6.772674 25 C 6.942976 5.176047 6.263946 4.042659 2.092339 26 C 4.687927 8.751089 12.414205 6.494023 7.827218 27 C 4.986508 8.142495 11.071427 4.972820 7.008761 28 C 6.062674 10.038496 13.521096 7.445826 8.910141 29 C 6.298388 9.510744 12.293901 6.157657 8.197742 30 C 6.763701 10.388749 13.474512 7.308157 9.083746 31 C 8.182303 11.780688 14.731612 8.544841 10.350773 32 H 2.793036 2.326837 6.105443 3.306813 4.045550 33 H 3.160542 3.918753 7.426736 2.554140 2.076608 34 H 3.209759 2.349467 6.424792 3.357087 2.059154 35 H 4.434670 4.902550 6.864527 2.540895 5.204769 36 H 4.847324 3.825700 5.385410 3.134880 5.122547 37 H 3.960568 4.558759 7.027149 3.857611 5.921102 38 H 5.101640 4.581737 6.332680 0.973940 2.510858 39 H 6.408810 4.494157 4.501251 2.325907 3.837493 40 H 6.972193 2.579062 2.611366 5.839186 5.091789 41 H 8.338171 5.198888 2.598028 4.759109 5.392861 42 H 5.699691 3.123857 5.784834 4.844590 2.131125 43 H 2.445515 6.842194 11.115325 6.055911 6.605216 44 H 7.887132 6.179085 6.714050 4.645157 3.133649 45 H 4.403861 8.694256 12.639514 6.941346 7.959454 46 H 4.927883 7.542593 10.157567 4.112849 6.435206 47 H 6.756412 10.884387 14.509681 8.463057 9.769162 48 H 7.128859 10.009147 12.424528 6.368223 8.591959 6 7 8 9 10 6 N 0.000000 7 N 5.253500 0.000000 8 N 7.114153 2.266347 0.000000 9 N 7.620153 11.086702 13.242264 0.000000 10 C 3.256704 2.984521 4.404192 10.461796 0.000000 11 C 2.489546 4.476441 5.844947 10.057100 1.560213 12 C 3.672544 2.430654 3.606711 10.617231 1.546547 13 C 4.673123 3.362041 4.162603 11.867956 1.529720 14 C 2.981701 5.411421 6.880817 10.050552 2.543245 15 C 1.300352 4.931832 6.497429 8.877726 2.542166 16 C 5.536785 4.211958 4.349436 12.978946 2.567693 17 C 5.477327 3.639583 4.456243 12.225695 2.547785 18 C 1.378161 6.088752 7.902736 6.862474 4.429773 19 C 6.858832 5.106503 4.808767 14.258353 3.859480 20 C 6.808998 4.631999 4.904750 13.562310 3.840820 21 C 6.183192 2.211690 1.324954 12.716303 3.517171 22 C 2.318477 6.427709 7.952322 7.763794 4.754735 23 C 7.383416 5.257387 5.050689 14.499436 4.326161 24 C 2.453192 6.898383 8.873482 5.398468 5.565534 25 C 6.568325 1.327757 1.355732 12.265359 4.073088 26 C 3.741986 7.996392 9.891345 4.835140 6.821466 27 C 2.838876 6.887639 9.027646 4.835231 5.697231 28 C 4.878513 8.928619 10.911825 3.515185 7.944747 29 C 4.222744 7.946630 10.132412 3.514091 6.998892 30 C 5.078847 8.913352 11.030017 2.592683 8.029982 31 C 6.469120 10.082083 12.226037 1.169378 9.354553 32 H 3.324961 4.947344 5.933042 10.939385 2.138024 33 H 3.116958 2.713895 4.218906 9.670720 2.160812 34 H 4.098546 3.309389 3.926323 11.235608 2.203096 35 H 2.748941 5.350637 7.082322 9.271942 2.820478 36 H 4.025911 5.505340 6.754821 11.017992 2.755889 37 H 3.199551 6.419628 7.843566 10.041974 3.495977 38 H 3.840756 2.014103 4.089436 9.877838 1.934362 39 H 5.237016 3.522895 4.771944 11.509388 2.711359 40 H 7.598936 5.931672 5.340774 15.106779 4.721151 41 H 7.541699 5.214524 5.503644 13.951015 4.712986 42 H 6.502833 3.239184 2.157027 13.294365 3.902365 43 H 3.361414 7.246532 8.677434 7.721294 5.763212 44 H 7.285285 2.103293 2.150004 12.496531 4.914380 45 H 4.098716 8.285454 10.020342 5.639239 7.067168 46 H 2.462201 6.243756 8.422022 5.654764 4.961839 47 H 5.844381 9.825227 11.745916 3.496739 8.905048 48 H 4.855882 8.194232 10.434292 3.494508 7.364878 11 12 13 14 15 11 C 0.000000 12 C 2.546103 0.000000 13 C 2.522840 2.529890 0.000000 14 C 1.525060 3.899694 3.031532 0.000000 15 C 1.501440 2.912364 3.864348 2.488029 0.000000 16 C 3.154171 3.097918 1.394566 3.768396 4.496952 17 C 3.572452 3.638875 1.397036 3.601065 4.899954 18 C 3.668533 4.483749 5.895901 4.269431 2.219238 19 C 4.437271 4.397903 2.451834 4.787357 5.836119 20 C 4.746410 4.800887 2.441062 4.647741 6.157571 21 C 4.811189 2.533014 3.426555 5.989475 5.428505 22 C 3.908693 4.507978 6.159001 4.791383 2.436612 23 C 5.071767 5.081616 2.796495 5.132178 6.526932 24 C 4.932811 5.658367 7.043750 5.300070 3.580436 25 C 5.603233 3.473755 4.055085 6.510558 6.174606 26 C 6.159575 6.733971 8.319094 6.602154 4.721513 27 C 5.227236 6.026857 7.102735 5.306422 4.132102 28 C 7.354994 7.904922 9.438036 7.665790 5.971701 29 C 6.590477 7.309778 8.380639 6.577298 5.515804 30 C 7.548476 8.165838 9.473715 7.662826 6.312238 31 C 8.919967 9.502373 10.777056 8.959997 7.718525 32 H 1.096030 2.790145 2.649001 2.151553 2.110260 33 H 2.841599 1.093879 3.459848 4.187256 2.637721 34 H 2.740544 1.090472 2.887405 4.206327 3.087958 35 H 2.160263 4.192640 3.489176 1.090817 2.742172 36 H 2.168306 4.221672 2.647148 1.093036 3.442083 37 H 2.163534 4.702433 3.982551 1.092110 2.733570 38 H 3.226872 2.434619 2.694990 3.783806 3.740892 39 H 3.764453 3.870823 2.130151 3.634824 4.915917 40 H 5.147620 5.080469 3.427579 5.561373 6.484538 41 H 5.632836 5.709130 3.426797 5.363488 7.011965 42 H 4.958964 2.868041 3.718973 6.210647 5.584726 43 H 4.944715 5.360417 7.155704 5.842775 3.497635 44 H 6.461615 4.456988 4.854287 7.240641 7.021451 45 H 6.335898 6.824264 8.556094 6.931780 4.841345 46 H 4.581589 5.496154 6.284606 4.512468 3.732617 47 H 8.292321 8.771189 10.409739 8.654901 6.865924 48 H 7.061618 7.802396 8.657953 6.886956 6.153140 16 17 18 19 20 16 C 0.000000 17 C 2.370995 0.000000 18 C 6.656129 6.781430 0.000000 19 C 1.384804 2.785436 8.012471 0.000000 20 C 2.757394 1.390692 8.119749 2.427298 0.000000 21 C 3.483362 4.111971 6.941323 4.198068 4.741440 22 C 6.662068 7.245518 1.376393 8.023329 8.525861 23 C 2.366775 2.386269 8.637234 1.387781 1.387067 24 C 7.937030 7.767181 1.464121 9.279534 9.132359 25 C 4.660612 4.133346 7.390528 5.266377 4.792032 26 C 9.135063 9.108949 2.502803 10.497168 10.475752 27 C 8.169879 7.586525 2.482936 9.452354 8.941697 28 C 10.342021 10.115510 3.771747 11.692597 11.490198 29 C 9.496583 8.762868 3.759186 10.760285 10.104362 30 C 10.513142 9.968733 4.269810 11.821075 11.330046 31 C 11.860371 11.190194 5.693107 13.152033 12.538822 32 H 2.751809 3.881222 4.308625 3.990169 4.852066 33 H 4.148423 4.464446 3.708558 5.471883 5.720046 34 H 2.959937 4.183278 4.771876 4.240065 5.186286 35 H 4.495112 3.784639 4.078339 5.507035 4.925144 36 H 3.278423 2.976528 5.335773 4.059436 3.804785 37 H 4.493776 4.607921 4.296515 5.453284 5.544799 38 H 3.986851 2.842699 4.928359 5.032582 4.159246 39 H 3.351446 1.084821 6.551584 3.870200 2.149902 40 H 2.153558 3.868219 8.678770 1.082835 3.412938 41 H 3.841141 2.165638 8.877066 3.401984 1.083851 42 H 3.376389 4.597234 7.199482 4.018019 5.106436 43 H 7.581691 8.278672 2.220497 8.935830 9.549226 44 H 5.545507 4.670958 8.109392 6.033293 5.218345 45 H 9.232893 9.475863 2.732086 10.604804 10.823936 46 H 7.425318 6.651612 2.674271 8.656572 7.986822 47 H 11.263946 11.134929 4.647282 12.626429 12.511338 48 H 9.856173 8.872135 4.629602 11.059768 10.172409 21 22 23 24 25 21 C 0.000000 22 C 6.863551 0.000000 23 C 4.756817 8.841520 0.000000 24 C 8.035707 2.531886 9.788555 0.000000 25 C 2.091348 7.656528 5.300553 8.202294 0.000000 26 C 9.036584 3.009650 11.081906 1.404367 9.265440 27 C 8.335541 3.777897 9.767492 1.404674 8.184953 28 C 10.149482 4.391974 12.191900 2.425732 10.180226 29 C 9.528467 4.953591 11.005152 2.426341 9.203497 30 C 10.381019 5.208899 12.165581 2.805786 10.159033 31 C 11.649577 6.607631 13.435474 4.229092 11.290432 32 H 4.784377 4.221573 4.869427 5.682194 5.939872 33 H 3.260747 3.780065 6.115657 4.786090 3.890170 34 H 2.653836 4.488463 5.182124 6.080711 4.139130 35 H 6.318204 4.890716 5.657908 4.862126 6.507433 36 H 5.947998 5.810544 4.254404 6.365742 6.454033 37 H 6.873208 4.717171 5.894110 5.312401 7.535501 38 H 3.716089 5.584913 5.068231 5.669271 3.195180 39 H 4.559474 7.202947 3.374988 7.369043 4.137891 40 H 4.692275 8.544764 2.162967 10.008065 6.000637 41 H 5.546201 9.389712 2.144616 9.789895 5.263531 42 H 1.081478 6.929854 4.833891 8.404268 3.152559 43 H 7.582555 1.080881 9.815266 2.936729 8.433212 44 H 3.136035 8.485152 5.860712 8.791340 1.081161 45 H 9.084820 2.701876 11.310510 2.163885 9.524766 46 H 7.776168 4.049844 8.873633 2.147956 7.538507 47 H 10.970078 5.049139 13.176608 3.409501 11.052477 48 H 9.933202 5.899463 11.172270 3.410634 9.411591 26 27 28 29 30 26 C 0.000000 27 C 2.415912 0.000000 28 C 1.383186 2.789723 0.000000 29 C 2.789477 1.384169 2.428609 0.000000 30 C 2.413329 2.413200 1.405110 1.403658 0.000000 31 C 3.714020 3.714771 2.450870 2.450736 1.423306 32 H 6.799462 6.143898 8.067913 7.521540 8.392193 33 H 5.793706 5.215606 6.936480 6.459959 7.233601 34 H 7.051656 6.643121 8.309659 7.965125 8.722764 35 H 6.227675 4.609651 7.158962 5.799125 6.982930 36 H 7.682676 6.300561 8.731984 7.538489 8.676561 37 H 6.517518 5.426740 7.587660 6.669459 7.661307 38 H 6.944424 5.443720 7.840838 6.542422 7.672206 39 H 8.737951 7.014981 9.638195 8.100866 9.361860 40 H 11.169921 10.283853 12.412567 11.618269 12.626787 41 H 11.159302 9.464923 12.098748 10.548371 11.828050 42 H 9.347701 8.846656 10.536787 10.093723 10.885380 43 H 2.891929 4.316644 4.224274 5.308004 5.277720 44 H 9.854172 8.638243 10.667864 9.550994 10.534983 45 H 1.085618 3.405226 2.131319 3.875045 3.391726 46 H 3.394518 1.084305 3.873940 2.146569 3.399892 47 H 2.146345 3.874574 1.084867 3.410868 2.159781 48 H 3.874592 2.147750 3.411003 1.085134 2.158146 31 32 33 34 35 31 C 0.000000 32 H 9.787788 0.000000 33 H 8.560199 3.283892 0.000000 34 H 10.097249 2.555344 1.775985 0.000000 35 H 8.217788 3.059498 4.300474 4.725450 0.000000 36 H 9.947038 2.500678 4.735569 4.501383 1.773611 37 H 8.954129 2.484653 4.910591 4.844623 1.770921 38 H 8.857435 4.032518 2.576676 3.492952 3.487182 39 H 10.516491 4.339772 4.486593 4.628196 3.494689 40 H 13.983446 4.513234 6.157135 4.717349 6.379017 41 H 12.972932 5.834668 6.565812 6.185495 5.489825 42 H 12.198502 4.693118 3.657469 2.549946 6.701400 43 H 6.604742 5.158964 4.586655 5.245986 5.955588 44 H 11.581285 6.882743 4.777749 5.191031 7.119994 45 H 4.580087 6.823587 5.893947 6.983096 6.716497 46 H 4.594347 5.581909 4.811024 6.202114 3.704392 47 H 2.673404 8.943918 7.778913 9.111810 8.194214 48 H 2.672999 8.056066 7.013551 8.548856 5.992699 36 37 38 39 40 36 H 0.000000 37 H 1.771298 0.000000 38 H 3.978567 4.820755 0.000000 39 H 3.168240 4.692778 2.348639 0.000000 40 H 4.858739 6.097509 6.013624 4.952944 0.000000 41 H 4.490864 6.256787 4.706058 2.502585 4.300020 42 H 6.152090 6.986965 4.529699 5.218057 4.279423 43 H 6.857643 5.699053 6.556480 8.253118 9.393751 44 H 7.150582 8.297433 3.717504 4.510224 6.798026 45 H 8.014592 6.783483 7.396035 9.215444 11.191642 46 H 5.439065 4.755274 4.624197 6.029418 9.536534 47 H 9.731653 8.529322 8.837661 10.682834 13.310245 48 H 7.764479 7.039400 6.707424 8.110088 11.971950 41 42 43 44 45 41 H 0.000000 42 H 6.002476 0.000000 43 H 10.430812 7.586484 0.000000 44 H 5.487484 4.169199 9.262047 0.000000 45 H 11.581986 9.282734 2.214431 10.189677 0.000000 46 H 8.462023 8.337673 4.796779 7.968070 4.297412 47 H 13.142191 11.316705 4.668528 11.545752 2.455902 48 H 10.510379 10.576177 6.333600 9.656734 4.960138 46 47 48 46 H 0.000000 47 H 4.958804 0.000000 48 H 2.480678 4.305862 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): 0.2888173 0.0608392 0.0594785 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 3099.5742470273 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= 0.009117 -0.006756 -0.010252 Rot= 1.000000 0.000758 0.000143 -0.000472 Ang= 0.10 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 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2443 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2902 1154. Error on total polarization charges = 0.00988 SCF Done: E(RM06L) = -1795.28929654 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000131199 0.000056714 -0.000500073 2 9 -0.000356061 0.000767522 -0.000448890 3 9 -0.000839672 -0.000183454 -0.000224119 4 8 0.000845861 -0.001032996 0.000198511 5 7 -0.000371233 0.000704219 -0.000404753 6 7 0.000739775 0.000227443 -0.000595239 7 7 0.000332261 -0.000280335 -0.000542346 8 7 -0.001231862 0.001133520 0.000315631 9 7 0.000197194 0.000067977 -0.000025876 10 6 -0.000400637 -0.000814184 0.000255617 11 6 -0.000155586 0.000541282 -0.000001877 12 6 0.000750889 -0.000512804 -0.000582033 13 6 -0.000067134 0.000377595 -0.000181390 14 6 0.000159615 0.000296591 0.000159518 15 6 -0.000504600 0.000129725 0.000906312 16 6 0.000259857 -0.000185631 0.001081946 17 6 0.000286625 0.000481050 0.000562977 18 6 -0.000113473 -0.000106938 -0.000306562 19 6 -0.000410531 -0.000077684 -0.000283040 20 6 -0.000558342 -0.000017317 -0.000136788 21 6 0.000616939 -0.000119414 -0.001296050 22 6 -0.000198470 -0.000128160 0.000214602 23 6 0.001327992 0.000294860 0.000436320 24 6 -0.000333472 -0.000038881 -0.000293582 25 6 -0.000090792 -0.001251261 0.001592934 26 6 -0.000112858 0.000007503 0.000057307 27 6 -0.000184890 -0.000210983 0.000850351 28 6 0.000216149 0.000068826 -0.000248849 29 6 0.000266259 0.000096347 -0.000297345 30 6 0.000072653 -0.000005342 0.000293063 31 6 -0.000185443 -0.000060138 -0.000098029 32 1 0.000449660 -0.000004830 -0.000414452 33 1 -0.000010297 0.000021636 0.000109182 34 1 -0.000508210 -0.000383207 0.000155757 35 1 0.000050807 -0.000056468 -0.000353878 36 1 0.000129613 -0.000051848 0.000029947 37 1 0.000097780 -0.000006484 -0.000060139 38 1 0.000242712 0.000387560 0.000288165 39 1 -0.000383616 -0.000333423 -0.000322557 40 1 0.000060009 -0.000022581 -0.000022279 41 1 0.000114720 0.000007021 0.000055383 42 1 -0.000071957 0.000311027 -0.000009555 43 1 -0.000151796 0.000027353 0.000020911 44 1 -0.000028453 -0.000149804 0.000174447 45 1 0.000056745 0.000041843 -0.000078356 46 1 -0.000041895 0.000011637 -0.000128136 47 1 -0.000065559 -0.000009352 -0.000032019 48 1 -0.000028472 -0.000015729 0.000129331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592934 RMS 0.000433202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001728085 RMS 0.000368504 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= -7.98D-05 DEPred=-2.58D-04 R= 3.09D-01 Trust test= 3.09D-01 RLast= 2.26D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00258 0.00438 0.00583 0.00760 Eigenvalues --- 0.01076 0.01228 0.01254 0.01395 0.01624 Eigenvalues --- 0.01673 0.01697 0.01758 0.01762 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02160 0.02171 0.02173 0.02186 Eigenvalues --- 0.02200 0.02208 0.02215 0.02229 0.02236 Eigenvalues --- 0.02254 0.02258 0.02271 0.02324 0.02344 Eigenvalues --- 0.02448 0.02492 0.02523 0.03808 0.04463 Eigenvalues --- 0.04877 0.04952 0.05389 0.05627 0.05690 Eigenvalues --- 0.05769 0.06420 0.06987 0.09266 0.12577 Eigenvalues --- 0.14591 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 0.16804 Eigenvalues --- 0.16898 0.17741 0.18304 0.21885 0.21981 Eigenvalues --- 0.22335 0.22523 0.23308 0.23627 0.23859 Eigenvalues --- 0.23883 0.24071 0.24568 0.24671 0.24762 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26307 0.27351 0.28546 0.29068 Eigenvalues --- 0.29482 0.29910 0.32353 0.33226 0.33986 Eigenvalues --- 0.34321 0.34446 0.34547 0.34711 0.34789 Eigenvalues --- 0.35207 0.35364 0.35377 0.35394 0.35429 Eigenvalues --- 0.35549 0.35662 0.35769 0.35896 0.35912 Eigenvalues --- 0.36487 0.38525 0.41381 0.41536 0.42243 Eigenvalues --- 0.42749 0.43029 0.43835 0.44985 0.45143 Eigenvalues --- 0.46655 0.46700 0.46852 0.47048 0.47178 Eigenvalues --- 0.47587 0.48001 0.48399 0.48539 0.50586 Eigenvalues --- 0.52446 0.52587 0.54369 0.55670 0.57586 Eigenvalues --- 0.60203 0.64258 1.21998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.14604120D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42598 0.57402 Iteration 1 RMS(Cart)= 0.04753240 RMS(Int)= 0.00058902 Iteration 2 RMS(Cart)= 0.00105355 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32187 -0.00052 0.00175 -0.00390 -0.00215 3.31972 R2 3.23351 -0.00034 0.00198 -0.00390 -0.00192 3.23159 R3 2.56640 -0.00067 0.00168 -0.00352 -0.00184 2.56456 R4 2.53746 0.00089 -0.00241 0.00489 0.00249 2.53994 R5 2.66690 -0.00007 -0.00306 0.00498 0.00193 2.66882 R6 1.84048 0.00028 0.00008 0.00019 0.00026 1.84074 R7 2.57310 -0.00070 -0.00153 0.00178 0.00025 2.57335 R8 2.73618 0.00079 -0.00078 0.00249 0.00171 2.73789 R9 2.54375 0.00014 0.00216 -0.00343 -0.00127 2.54249 R10 2.45731 0.00067 -0.00209 0.00407 0.00198 2.45929 R11 2.60435 -0.00019 -0.00186 0.00287 0.00102 2.60536 R12 2.50910 0.00031 0.00088 -0.00116 -0.00028 2.50882 R13 2.50380 -0.00025 -0.00326 0.00516 0.00190 2.50570 R14 2.56196 -0.00042 -0.00165 0.00228 0.00062 2.56258 R15 2.20980 0.00020 -0.00068 0.00123 0.00055 2.21035 R16 2.94838 -0.00073 -0.00116 0.00034 -0.00082 2.94756 R17 2.92255 -0.00077 -0.00088 -0.00013 -0.00101 2.92154 R18 2.89075 0.00022 -0.00007 0.00057 0.00049 2.89124 R19 2.88195 0.00008 -0.00036 0.00075 0.00039 2.88234 R20 2.83731 -0.00024 -0.00112 0.00142 0.00030 2.83761 R21 2.07120 -0.00055 0.00104 -0.00266 -0.00162 2.06957 R22 2.06713 0.00001 0.00043 -0.00070 -0.00027 2.06686 R23 2.06069 0.00045 0.00088 -0.00069 0.00018 2.06088 R24 2.63535 0.00037 -0.00036 0.00110 0.00074 2.63609 R25 2.64002 0.00005 -0.00068 0.00123 0.00055 2.64056 R26 2.06134 0.00025 -0.00016 0.00069 0.00053 2.06187 R27 2.06554 -0.00012 0.00016 -0.00047 -0.00031 2.06523 R28 2.06379 0.00003 0.00022 -0.00031 -0.00010 2.06369 R29 2.61690 0.00013 -0.00006 0.00026 0.00020 2.61710 R30 2.62803 0.00021 -0.00023 0.00063 0.00041 2.62843 R31 2.05001 -0.00015 0.00019 -0.00057 -0.00038 2.04963 R32 2.60101 0.00024 0.00024 -0.00015 0.00010 2.60110 R33 2.76679 -0.00019 -0.00018 -0.00001 -0.00019 2.76660 R34 2.62253 -0.00033 0.00005 -0.00052 -0.00047 2.62206 R35 2.04626 -0.00005 -0.00007 0.00004 -0.00003 2.04623 R36 2.62118 -0.00025 -0.00009 -0.00018 -0.00027 2.62091 R37 2.04818 -0.00009 -0.00011 0.00005 -0.00007 2.04812 R38 2.04370 -0.00013 0.00036 -0.00080 -0.00044 2.04326 R39 2.04257 -0.00008 -0.00009 0.00002 -0.00007 2.04250 R40 2.65387 0.00011 -0.00127 0.00224 0.00097 2.65484 R41 2.65445 -0.00052 -0.00167 0.00209 0.00042 2.65487 R42 2.04310 -0.00022 -0.00030 0.00014 -0.00016 2.04294 R43 2.61384 0.00024 0.00048 -0.00050 -0.00002 2.61383 R44 2.05152 -0.00009 0.00081 -0.00148 -0.00067 2.05085 R45 2.61570 0.00032 0.00066 -0.00071 -0.00006 2.61564 R46 2.04904 0.00011 0.00057 -0.00077 -0.00020 2.04884 R47 2.65527 -0.00021 -0.00127 0.00184 0.00057 2.65584 R48 2.05010 -0.00007 0.00028 -0.00059 -0.00030 2.04980 R49 2.65253 -0.00003 -0.00085 0.00138 0.00053 2.65306 R50 2.05061 -0.00013 0.00014 -0.00045 -0.00031 2.05030 R51 2.68966 0.00006 0.00184 -0.00296 -0.00112 2.68854 A1 1.55735 0.00004 -0.00166 0.00276 0.00110 1.55845 A2 1.86667 -0.00006 -0.00013 0.00000 -0.00013 1.86654 A3 2.09031 0.00064 -0.00055 0.00239 0.00185 2.09216 A4 1.91169 -0.00014 -0.00092 0.00108 0.00016 1.91186 A5 2.26962 -0.00051 0.00091 -0.00274 -0.00182 2.26779 A6 1.95240 -0.00038 0.00114 -0.00264 -0.00150 1.95089 A7 1.78282 -0.00078 -0.00291 0.00288 -0.00003 1.78280 A8 1.78972 -0.00146 -0.00384 0.00269 -0.00114 1.78857 A9 1.86940 -0.00143 -0.00306 -0.00030 -0.00336 1.86604 A10 1.90032 0.00064 -0.00091 0.00238 0.00147 1.90179 A11 1.93031 0.00085 0.00245 0.00112 0.00357 1.93388 A12 1.92119 0.00040 0.00084 -0.00159 -0.00074 1.92045 A13 1.91048 0.00129 0.00055 0.00457 0.00512 1.91559 A14 1.93118 -0.00173 0.00004 -0.00601 -0.00597 1.92521 A15 1.93790 0.00013 -0.00204 0.00354 0.00151 1.93942 A16 1.95913 -0.00031 -0.00231 0.00198 -0.00032 1.95881 A17 1.84789 0.00021 0.00123 0.00019 0.00142 1.84931 A18 1.93007 0.00003 -0.00140 0.00150 0.00011 1.93018 A19 1.90675 -0.00001 0.00407 -0.00564 -0.00158 1.90517 A20 1.87875 -0.00003 0.00086 -0.00211 -0.00125 1.87750 A21 1.93419 0.00002 0.00043 -0.00093 -0.00051 1.93368 A22 1.89839 0.00025 0.00236 -0.00079 0.00157 1.89995 A23 1.87786 -0.00023 -0.00047 -0.00241 -0.00289 1.87498 A24 1.89591 0.00012 -0.00255 0.00641 0.00386 1.89976 A25 1.95770 -0.00025 -0.00054 -0.00193 -0.00248 1.95523 A26 1.89874 0.00012 0.00093 -0.00042 0.00051 1.89925 A27 2.14241 -0.00088 0.00119 -0.00411 -0.00294 2.13947 A28 2.11133 0.00102 -0.00097 0.00391 0.00291 2.11424 A29 2.02943 -0.00014 -0.00022 0.00016 -0.00007 2.02937 A30 1.92406 0.00033 -0.00314 0.00649 0.00335 1.92740 A31 1.93290 0.00002 0.00013 -0.00018 -0.00005 1.93286 A32 1.92724 -0.00000 0.00101 -0.00173 -0.00072 1.92652 A33 1.89565 -0.00017 0.00075 -0.00177 -0.00102 1.89463 A34 1.89261 -0.00016 0.00034 -0.00108 -0.00074 1.89187 A35 1.89038 -0.00003 0.00098 -0.00190 -0.00091 1.88947 A36 1.98581 0.00020 0.00055 -0.00038 0.00018 1.98599 A37 2.11166 -0.00030 0.00041 -0.00143 -0.00101 2.11065 A38 2.18570 0.00010 -0.00100 0.00184 0.00085 2.18655 A39 2.07731 0.00002 0.00029 -0.00050 -0.00022 2.07709 A40 2.04501 -0.00003 -0.00034 0.00043 0.00008 2.04510 A41 2.16083 0.00001 0.00003 0.00003 0.00006 2.16089 A42 2.13354 -0.00004 -0.00013 0.00018 0.00005 2.13359 A43 2.05426 0.00052 -0.00224 0.00555 0.00331 2.05757 A44 2.09538 -0.00049 0.00236 -0.00574 -0.00338 2.09200 A45 2.00081 0.00010 -0.00059 0.00118 0.00059 2.00140 A46 2.08224 -0.00017 -0.00270 0.00409 0.00139 2.08364 A47 2.20013 0.00007 0.00329 -0.00527 -0.00199 2.19815 A48 2.04585 -0.00005 0.00077 -0.00145 -0.00068 2.04517 A49 2.11301 -0.00001 0.00042 -0.00072 -0.00030 2.11271 A50 2.12433 0.00005 -0.00119 0.00217 0.00097 2.12530 A51 2.06687 0.00002 0.00111 -0.00187 -0.00076 2.06611 A52 2.12295 -0.00010 0.00064 -0.00140 -0.00076 2.12220 A53 2.09336 0.00009 -0.00176 0.00327 0.00152 2.09488 A54 1.92899 0.00098 0.00301 -0.00256 0.00045 1.92944 A55 2.13630 -0.00023 -0.00085 0.00112 0.00027 2.13656 A56 2.21787 -0.00075 -0.00216 0.00139 -0.00078 2.21709 A57 1.92838 0.00004 0.00055 -0.00092 -0.00037 1.92801 A58 2.10532 -0.00015 0.00050 -0.00128 -0.00078 2.10454 A59 2.24946 0.00010 -0.00106 0.00221 0.00115 2.25062 A60 2.06890 -0.00012 0.00051 -0.00108 -0.00057 2.06833 A61 2.08444 -0.00008 0.00106 -0.00189 -0.00083 2.08362 A62 2.12984 0.00020 -0.00157 0.00296 0.00139 2.13123 A63 2.12042 0.00029 0.00273 -0.00383 -0.00110 2.11931 A64 2.09204 -0.00015 -0.00245 0.00373 0.00129 2.09332 A65 2.07073 -0.00014 -0.00028 0.00010 -0.00018 2.07055 A66 2.01139 0.00140 0.00458 -0.00407 0.00051 2.01190 A67 2.11726 -0.00065 -0.00173 0.00130 -0.00043 2.11683 A68 2.15449 -0.00075 -0.00284 0.00277 -0.00007 2.15442 A69 2.11119 0.00007 0.00029 -0.00030 -0.00001 2.11118 A70 2.09704 0.00002 -0.00112 0.00198 0.00086 2.09790 A71 2.07495 -0.00009 0.00083 -0.00167 -0.00084 2.07410 A72 2.11044 0.00014 -0.00099 0.00196 0.00097 2.11142 A73 2.07247 0.00001 -0.00250 0.00429 0.00179 2.07426 A74 2.10027 -0.00016 0.00349 -0.00625 -0.00276 2.09751 A75 2.09234 0.00002 0.00125 -0.00199 -0.00074 2.09160 A76 2.10059 -0.00002 0.00148 -0.00254 -0.00106 2.09953 A77 2.09024 0.00000 -0.00273 0.00454 0.00180 2.09205 A78 2.09275 0.00002 0.00245 -0.00402 -0.00157 2.09118 A79 2.10109 -0.00003 0.00033 -0.00063 -0.00030 2.10079 A80 2.08935 0.00001 -0.00278 0.00465 0.00188 2.09122 A81 2.08892 -0.00012 -0.00272 0.00425 0.00153 2.09045 A82 2.09634 0.00013 0.00085 -0.00111 -0.00025 2.09608 A83 2.09793 -0.00002 0.00187 -0.00315 -0.00128 2.09665 A84 3.14332 -0.00013 -0.00142 -0.00189 -0.00331 3.14001 A85 3.14271 -0.00005 -0.00059 -0.00059 -0.00119 3.14152 D1 0.00638 0.00003 0.00054 0.00032 0.00086 0.00724 D2 -3.13105 0.00000 0.00543 -0.00899 -0.00356 -3.13461 D3 -0.00585 -0.00004 -0.00070 -0.00020 -0.00090 -0.00675 D4 -3.14056 -0.00005 -0.00037 -0.00098 -0.00135 3.14128 D5 -2.87527 0.00065 0.01594 -0.01360 0.00234 -2.87294 D6 -0.79828 0.00067 0.01473 -0.01437 0.00036 -0.79792 D7 1.32719 -0.00052 0.01575 -0.01957 -0.00382 1.32337 D8 3.00679 0.00004 -0.00006 0.00274 0.00270 3.00949 D9 0.01208 0.00014 0.00328 -0.00160 0.00170 0.01377 D10 -1.04076 -0.00014 0.00492 -0.00590 -0.00098 -1.04174 D11 1.04231 0.00018 0.00352 0.00091 0.00444 1.04674 D12 3.09633 0.00032 0.00564 -0.00134 0.00429 3.10062 D13 1.91969 -0.00019 0.00058 -0.00004 0.00054 1.92023 D14 -2.28043 0.00012 -0.00082 0.00678 0.00596 -2.27447 D15 -0.22640 0.00027 0.00130 0.00452 0.00582 -0.22059 D16 -0.01830 -0.00020 -0.00377 0.00133 -0.00243 -0.02073 D17 3.13104 0.00006 -0.00428 0.00801 0.00373 3.13478 D18 -2.99318 -0.00021 0.00022 -0.00423 -0.00400 -2.99719 D19 0.15616 0.00004 -0.00030 0.00246 0.00216 0.15832 D20 -0.00496 -0.00001 -0.00022 -0.00033 -0.00054 -0.00551 D21 3.13226 0.00002 -0.00534 0.00943 0.00409 3.13635 D22 0.00031 -0.00002 -0.00035 0.00017 -0.00018 0.00013 D23 3.13996 0.00003 0.00145 -0.00131 0.00014 3.14011 D24 -0.00238 -0.00007 -0.00198 0.00150 -0.00047 -0.00285 D25 3.12965 -0.00004 -0.00180 0.00190 0.00010 3.12975 D26 0.01554 0.00013 0.00232 -0.00035 0.00197 0.01751 D27 -3.13425 -0.00014 0.00287 -0.00742 -0.00454 -3.13880 D28 -0.00810 -0.00004 -0.00014 -0.00076 -0.00091 -0.00901 D29 -3.13990 -0.00006 -0.00033 -0.00116 -0.00149 -3.14139 D30 -0.96734 -0.00001 0.03062 -0.01765 0.01297 -0.95437 D31 1.20306 -0.00011 0.02555 -0.01152 0.01403 1.21709 D32 -3.03489 -0.00019 0.02611 -0.01290 0.01321 -3.02168 D33 -3.03080 -0.00016 0.03302 -0.01946 0.01356 -3.01724 D34 -0.86040 -0.00026 0.02795 -0.01333 0.01461 -0.84579 D35 1.18483 -0.00034 0.02851 -0.01470 0.01380 1.19863 D36 1.12611 0.00089 0.03207 -0.01392 0.01815 1.14426 D37 -2.98667 0.00079 0.02700 -0.00779 0.01920 -2.96747 D38 -0.94144 0.00071 0.02756 -0.00917 0.01839 -0.92305 D39 1.25480 0.00095 0.01776 0.01524 0.03300 1.28780 D40 -0.82976 0.00056 0.01621 0.01275 0.02896 -0.80080 D41 -2.92921 0.00049 0.01709 0.01021 0.02730 -2.90191 D42 -2.98407 -0.00018 0.01401 0.01537 0.02938 -2.95470 D43 1.21456 -0.00057 0.01246 0.01288 0.02533 1.23989 D44 -0.88489 -0.00064 0.01334 0.01033 0.02368 -0.86122 D45 -0.87015 0.00057 0.01529 0.01611 0.03139 -0.83876 D46 -2.95470 0.00018 0.01374 0.01362 0.02735 -2.92735 D47 1.22903 0.00011 0.01462 0.01107 0.02569 1.25472 D48 -3.09139 0.00038 0.02979 0.02505 0.05484 -3.03655 D49 0.04556 0.00011 0.03029 0.01322 0.04353 0.08909 D50 1.13607 0.00084 0.03173 0.02195 0.05367 1.18974 D51 -2.01016 0.00057 0.03224 0.01012 0.04236 -1.96780 D52 -0.98418 0.00060 0.03030 0.02480 0.05510 -0.92909 D53 2.15277 0.00033 0.03080 0.01298 0.04378 2.19655 D54 1.12823 -0.00025 -0.00496 0.00026 -0.00470 1.12353 D55 -0.97014 -0.00027 -0.00393 -0.00165 -0.00558 -0.97572 D56 -3.06401 -0.00023 -0.00591 0.00197 -0.00394 -3.06795 D57 -1.05856 0.00004 0.00053 -0.00600 -0.00547 -1.06403 D58 3.12625 0.00002 0.00156 -0.00791 -0.00635 3.11990 D59 1.03238 0.00006 -0.00042 -0.00429 -0.00471 1.02767 D60 -3.12330 0.00007 -0.00219 -0.00085 -0.00304 -3.12634 D61 1.06152 0.00005 -0.00116 -0.00276 -0.00392 1.05759 D62 -1.03235 0.00009 -0.00314 0.00086 -0.00228 -1.03464 D63 1.79179 0.00001 0.00047 -0.00203 -0.00156 1.79022 D64 -1.34515 -0.00002 0.00594 -0.01245 -0.00651 -1.35165 D65 -2.31666 -0.00003 -0.00493 0.00520 0.00027 -2.31640 D66 0.82959 -0.00007 0.00054 -0.00522 -0.00468 0.82491 D67 -0.23493 -0.00005 -0.00027 -0.00207 -0.00234 -0.23727 D68 2.91133 -0.00008 0.00520 -0.01249 -0.00729 2.90404 D69 -0.00141 0.00028 0.00276 0.00027 0.00305 0.00164 D70 3.13175 -0.00009 0.00078 -0.00559 -0.00479 3.12696 D71 -3.13857 0.00053 0.00228 0.01157 0.01384 -3.12472 D72 -0.00541 0.00017 0.00030 0.00570 0.00600 0.00059 D73 -3.13484 0.00009 -0.00095 0.00563 0.00469 -3.13015 D74 0.00971 0.00029 0.00181 0.00676 0.00859 0.01830 D75 0.00240 -0.00017 -0.00047 -0.00548 -0.00595 -0.00355 D76 -3.13624 0.00003 0.00228 -0.00434 -0.00205 -3.13828 D77 3.13829 -0.00042 -0.00220 -0.00767 -0.00986 3.12842 D78 -0.00218 -0.00033 -0.00141 -0.00651 -0.00792 -0.01009 D79 0.00498 -0.00006 -0.00026 -0.00189 -0.00215 0.00283 D80 -3.13548 0.00002 0.00054 -0.00074 -0.00020 -3.13568 D81 0.00075 0.00007 0.00061 0.00156 0.00218 0.00293 D82 3.14146 0.00011 0.00051 0.00248 0.00298 -3.13875 D83 3.13932 -0.00014 -0.00223 0.00042 -0.00179 3.13753 D84 -0.00316 -0.00010 -0.00233 0.00133 -0.00099 -0.00414 D85 0.00451 0.00004 0.00076 0.00006 0.00081 0.00533 D86 3.13850 0.00005 0.00040 0.00090 0.00130 3.13979 D87 -3.13500 -0.00001 -0.00119 0.00165 0.00047 -3.13453 D88 -0.00101 0.00000 -0.00154 0.00249 0.00095 -0.00006 D89 -3.08800 -0.00010 0.00174 -0.00690 -0.00516 -3.09316 D90 0.05266 -0.00008 0.00270 -0.00796 -0.00526 0.04740 D91 0.05142 -0.00005 0.00377 -0.00856 -0.00479 0.04662 D92 -3.09111 -0.00003 0.00472 -0.00962 -0.00490 -3.09600 D93 -3.14156 -0.00001 -0.00069 0.00086 0.00017 -3.14139 D94 -0.00146 -0.00005 0.00039 -0.00245 -0.00206 -0.00352 D95 -0.00111 -0.00010 -0.00149 -0.00030 -0.00179 -0.00290 D96 3.13899 -0.00014 -0.00041 -0.00361 -0.00402 3.13497 D97 3.13883 0.00001 0.00052 -0.00074 -0.00022 3.13861 D98 -0.00126 0.00005 -0.00057 0.00260 0.00203 0.00078 D99 -0.00190 -0.00003 0.00063 -0.00163 -0.00100 -0.00290 D100 3.14120 0.00001 -0.00046 0.00171 0.00125 -3.14073 D101 -3.14094 0.00002 0.00068 -0.00065 0.00003 -3.14092 D102 0.00513 0.00000 0.00118 -0.00185 -0.00067 0.00446 D103 0.00157 -0.00000 -0.00027 0.00039 0.00013 0.00170 D104 -3.13554 -0.00001 0.00023 -0.00080 -0.00057 -3.13611 D105 -3.14149 -0.00002 -0.00083 0.00084 0.00001 -3.14149 D106 0.00071 -0.00001 0.00015 -0.00063 -0.00048 0.00023 D107 -0.00081 -0.00000 0.00010 -0.00019 -0.00009 -0.00090 D108 3.14140 0.00000 0.00108 -0.00167 -0.00058 3.14082 D109 -0.00130 0.00000 0.00025 -0.00030 -0.00005 -0.00135 D110 -3.14045 -0.00000 0.00017 -0.00039 -0.00023 -3.14067 D111 3.13587 0.00002 -0.00025 0.00089 0.00064 3.13651 D112 -0.00328 0.00001 -0.00033 0.00080 0.00047 -0.00281 D113 -0.00021 0.00000 0.00009 -0.00010 -0.00001 -0.00022 D114 -3.14157 0.00001 0.00035 -0.00041 -0.00006 3.14155 D115 3.14076 -0.00000 -0.00092 0.00140 0.00049 3.14124 D116 -0.00060 0.00000 -0.00066 0.00109 0.00043 -0.00017 D117 0.00025 -0.00000 -0.00005 0.00000 -0.00005 0.00020 D118 -3.14002 -0.00001 -0.00035 0.00036 0.00001 -3.14001 D119 3.13941 0.00000 0.00003 0.00008 0.00012 3.13953 D120 -0.00086 0.00000 -0.00027 0.00044 0.00018 -0.00069 D121 0.00050 0.00000 -0.00012 0.00020 0.00008 0.00059 D122 3.14077 0.00001 0.00019 -0.00016 0.00002 3.14080 D123 -3.14132 -0.00000 -0.00037 0.00051 0.00013 -3.14119 D124 -0.00105 0.00000 -0.00007 0.00015 0.00008 -0.00098 Item Value Threshold Converged? Maximum Force 0.001728 0.000002 NO RMS Force 0.000369 0.000001 NO Maximum Displacement 0.269072 0.000006 NO RMS Displacement 0.047703 0.000004 NO Predicted change in Energy=-1.611370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.768344 -1.449446 2.592094 2 9 0 -3.564567 -0.989229 1.731466 3 9 0 -6.951232 -0.998987 -1.509351 4 8 0 -0.807433 0.391338 -1.207140 5 7 0 -2.267417 1.997079 0.853185 6 7 0 1.603714 -1.018188 0.196218 7 7 0 -2.048135 2.792631 -0.230049 8 7 0 -3.951184 3.406121 0.837993 9 7 0 8.801857 0.596150 -1.722631 10 6 0 -1.522479 -0.145213 -0.113818 11 6 0 -0.839991 -1.498482 0.254675 12 6 0 -1.430083 0.836139 1.077218 13 6 0 -2.985669 -0.389121 -0.488551 14 6 0 -0.760858 -2.421900 -0.956720 15 6 0 0.520532 -1.302569 0.859153 16 6 0 -3.941012 -0.799192 0.441536 17 6 0 -3.439652 -0.190703 -1.795091 18 6 0 2.695230 -0.893189 1.029151 19 6 0 -5.274617 -1.011149 0.134047 20 6 0 -4.767077 -0.392510 -2.158186 21 6 0 -3.408273 2.369431 1.461441 22 6 0 2.424691 -1.090278 2.364277 23 6 0 -5.662844 -0.801304 -1.181434 24 6 0 4.004171 -0.575932 0.455238 25 6 0 -3.087489 3.617453 -0.185857 26 6 0 5.155306 -0.495362 1.256542 27 6 0 4.127352 -0.345830 -0.925202 28 6 0 6.387132 -0.194121 0.704239 29 6 0 5.354332 -0.044446 -1.490472 30 6 0 6.496681 0.034331 -0.678147 31 6 0 7.761351 0.342686 -1.252287 32 1 0 -1.477214 -1.959335 1.016884 33 1 0 -0.392303 1.164233 1.185040 34 1 0 -1.752591 0.376287 2.012027 35 1 0 -0.117332 -1.989074 -1.724202 36 1 0 -1.752972 -2.583792 -1.385516 37 1 0 -0.349900 -3.391993 -0.669271 38 1 0 -1.062454 1.328559 -1.280707 39 1 0 -2.717932 0.125385 -2.540482 40 1 0 -5.979910 -1.324511 0.893562 41 1 0 -5.107239 -0.237904 -3.175557 42 1 0 -3.784217 1.870389 2.343889 43 1 0 3.099642 -1.049894 3.207507 44 1 0 -3.213415 4.401680 -0.919243 45 1 0 5.090199 -0.673457 2.325110 46 1 0 3.241313 -0.407847 -1.546953 47 1 0 7.269099 -0.135530 1.332959 48 1 0 5.438144 0.131415 -2.557809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441464 0.000000 3 F 8.753092 4.687482 0.000000 4 O 4.506189 4.259479 6.306394 0.000000 5 N 4.911027 3.372241 6.041201 2.992474 0.000000 6 N 2.573722 5.391563 8.723327 3.125669 4.950666 7 N 5.821706 4.522120 6.328771 2.874066 1.361758 8 N 6.994809 4.501874 5.823683 4.811929 2.195610 9 N 9.345514 12.937259 15.835080 9.625286 11.451038 10 C 3.777679 2.878812 5.669903 1.412279 2.465652 11 C 2.837724 3.140631 6.380325 2.389432 3.822918 12 C 3.514517 2.883753 6.367191 2.409115 1.448827 13 C 4.970642 2.371440 4.140008 2.422849 2.830210 14 C 3.984747 4.140009 6.375799 2.824746 5.007279 15 C 1.756721 4.188932 7.844058 2.983686 4.319765 16 C 5.217831 1.357108 3.592674 3.735615 3.284738 17 C 6.207984 3.617990 3.614715 2.759174 3.629586 18 C 2.542656 6.299804 9.975441 4.349673 5.745648 19 C 6.538461 2.340191 2.347754 4.870471 4.313912 20 C 7.370425 4.114790 2.357824 4.147010 4.585498 21 C 5.771164 3.373120 5.720525 4.218833 1.345427 22 C 1.710084 6.023444 10.145012 5.039527 5.816446 23 C 7.484637 3.594866 1.344080 4.999808 4.847633 24 C 3.974890 7.686701 11.138198 5.181760 6.790550 25 C 6.946793 5.012510 6.163738 4.080379 2.092306 26 C 4.683952 8.746751 12.428680 6.512313 7.840394 27 C 4.987211 8.163177 11.113185 4.997500 7.038817 28 C 6.058928 10.036120 13.544731 7.467120 8.928872 29 C 6.298623 9.529966 12.342545 6.183650 8.231137 30 C 6.760911 10.396280 13.513143 7.331942 9.110806 31 C 8.178823 11.787841 14.775868 8.569041 10.380088 32 H 2.789948 2.410140 6.104834 3.304627 4.037874 33 H 3.187196 3.872885 7.413422 2.547985 2.078416 34 H 3.166211 2.286177 6.427858 3.355084 2.057893 35 H 4.439148 4.982445 6.908590 2.531789 5.211066 36 H 4.844085 3.942091 5.435885 3.126862 5.124531 37 H 3.957330 4.676633 7.071761 3.848667 5.919193 38 H 5.105656 4.550373 6.336202 0.974080 2.540148 39 H 6.401371 4.495408 4.499808 2.344897 3.901689 40 H 6.959854 2.578445 2.612168 5.840515 4.981686 41 H 8.322026 5.198384 2.599192 4.770634 5.412070 42 H 5.639923 2.932699 5.754196 4.864016 2.130476 43 H 2.444038 6.825984 11.102766 6.068896 6.605467 44 H 7.900606 6.017596 6.594446 4.685561 3.133452 45 H 4.399076 8.680847 12.641405 6.956482 7.964473 46 H 4.932769 7.576677 10.209742 4.140834 6.472282 47 H 6.750674 10.874554 14.527288 8.482927 9.783830 48 H 7.129352 10.035065 12.484940 6.395240 8.630832 6 7 8 9 10 6 N 0.000000 7 N 5.295284 0.000000 8 N 7.130446 2.266865 0.000000 9 N 7.622423 11.170257 13.307621 0.000000 10 C 3.260566 2.986763 4.406419 10.475200 0.000000 11 C 2.491143 4.484218 5.837372 10.062925 1.559780 12 C 3.663142 2.432857 3.608045 10.610813 1.546013 13 C 4.682634 3.327061 4.134706 11.892833 1.529980 14 C 2.981757 5.420006 6.882223 10.056877 2.544377 15 C 1.301398 4.955308 6.493724 8.879813 2.541661 16 C 5.554469 4.115240 4.223972 13.000435 2.566205 17 C 5.485033 3.644991 4.486863 12.266986 2.550353 18 C 1.378698 6.137618 7.918044 6.861583 4.433386 19 C 6.878615 5.001149 4.664685 14.289079 3.858733 20 C 6.820679 4.610367 4.906360 13.611874 3.842917 21 C 6.180353 2.211383 1.325958 12.742453 3.515835 22 C 2.319414 6.466349 7.949775 7.759839 4.755445 23 C 7.399177 5.185328 4.970944 14.542123 4.325839 24 C 2.454562 6.960405 8.904545 5.397655 5.572540 25 C 6.606249 1.327608 1.356060 12.363110 4.075795 26 C 3.743186 8.056700 9.915892 4.833653 6.825929 27 C 2.842252 6.962026 9.080128 4.834689 5.711320 28 C 4.880395 8.997071 10.948077 3.513563 7.951953 29 C 4.226137 8.027090 10.194154 3.514213 7.013976 30 C 5.080693 8.990155 11.082668 2.592378 8.040997 31 C 6.470444 10.162343 12.285657 1.169667 9.366091 32 H 3.324360 4.945905 5.911061 10.940510 2.138124 33 H 3.118463 2.719547 4.220443 9.659702 2.163095 34 H 4.062819 3.309527 3.923272 11.197874 2.200938 35 H 2.755474 5.368910 7.097281 9.286298 2.822693 36 H 4.027448 5.507100 6.756862 11.028604 2.759893 37 H 3.193842 6.428568 7.839352 10.038401 3.496434 38 H 3.846684 2.054009 4.141245 9.901331 1.935267 39 H 5.241556 3.591787 4.868083 11.558375 2.718645 40 H 7.621776 5.802777 5.147591 15.133871 4.719561 41 H 7.550801 5.217114 5.542920 14.009625 4.715224 42 H 6.479673 3.238776 2.157330 13.287947 3.901082 43 H 3.362539 7.285698 8.670917 7.715633 5.763129 44 H 7.336481 2.102833 2.150190 12.629104 4.917541 45 H 4.099585 8.336570 10.030009 5.636711 7.067879 46 H 2.468379 6.321040 8.483297 5.653187 4.981623 47 H 5.845327 9.890802 11.776376 3.495902 8.909831 48 H 4.858921 8.279186 10.507838 3.496865 7.382404 11 12 13 14 15 11 C 0.000000 12 C 2.544649 0.000000 13 C 2.527251 2.524429 0.000000 14 C 1.525267 3.898664 3.049779 0.000000 15 C 1.501599 2.902848 3.865765 2.488425 0.000000 16 C 3.184376 3.063195 1.394956 3.834277 4.509232 17 C 3.559503 3.652798 1.397325 3.585672 4.895337 18 C 3.669330 4.473376 5.901704 4.269097 2.219414 19 C 4.462953 4.368350 2.452311 4.853247 5.847603 20 C 4.739944 4.807593 2.441538 4.648842 6.155595 21 C 4.797198 2.532163 3.404508 5.984410 5.411271 22 C 3.908351 4.497431 6.156480 4.790612 2.436450 23 C 5.080194 5.069417 2.795935 5.167813 6.530651 24 C 4.935305 5.649064 7.055742 5.301578 3.581464 25 C 5.605186 3.475351 4.019282 6.517762 6.190031 26 C 6.160648 6.721042 8.326590 6.603869 4.721295 27 C 5.234044 6.024269 7.126542 5.310900 4.136232 28 C 7.357634 7.893630 9.450405 7.669129 5.972407 29 C 6.597681 7.307308 8.407036 6.582760 5.519894 30 C 7.552909 8.158296 9.493694 7.666978 6.313870 31 C 8.924344 9.494870 10.798947 8.964281 7.719747 32 H 1.095172 2.796522 2.647139 2.149940 2.108842 33 H 2.855881 1.093736 3.455338 4.193247 2.650393 34 H 2.726881 1.090569 2.891231 4.198433 3.052010 35 H 2.163070 4.189642 3.509136 1.091097 2.748069 36 H 2.168331 4.226730 2.672203 1.092870 3.442223 37 H 2.163158 4.700438 3.999648 1.092060 2.731195 38 H 3.224756 2.436686 2.697534 3.776489 3.742684 39 H 3.738517 3.905315 2.132327 3.581494 4.907568 40 H 5.182394 5.040145 3.427926 5.645026 6.500571 41 H 5.618269 5.723735 3.426941 5.346410 7.006012 42 H 4.937872 2.866370 3.710227 6.201489 5.550043 43 H 4.943800 5.349174 7.150418 5.841802 3.497201 44 H 6.467081 4.458611 4.815510 7.251047 7.045815 45 H 6.335181 6.808097 8.556703 6.932700 4.840110 46 H 4.592645 5.500520 6.316317 4.519088 3.740658 47 H 8.293231 8.757015 10.418371 8.657385 6.865101 48 H 7.069768 7.802731 8.689845 6.892789 6.157503 16 17 18 19 20 16 C 0.000000 17 C 2.371523 0.000000 18 C 6.662870 6.790185 0.000000 19 C 1.384910 2.786001 8.020821 0.000000 20 C 2.757957 1.390906 8.129933 2.427889 0.000000 21 C 3.371082 4.142497 6.934285 4.083324 4.751460 22 C 6.656113 7.245696 1.376444 8.016204 8.524147 23 C 2.366166 2.385789 8.645955 1.387532 1.386923 24 C 7.948331 7.786070 1.464020 9.294540 9.154147 25 C 4.541903 4.149182 7.433840 5.129310 4.773982 26 C 9.137809 9.125711 2.502389 10.502824 10.494028 27 C 8.195853 7.618420 2.483962 9.484813 8.979604 28 C 10.349187 10.139642 3.771525 11.704231 11.517344 29 C 9.523955 8.800474 3.760277 10.795745 10.149380 30 C 10.530617 10.001447 4.269214 11.845512 11.368595 31 C 11.879319 11.226826 5.691918 13.179197 12.582634 32 H 2.783389 3.858293 4.306520 4.012321 4.833136 33 H 4.123248 4.472513 3.713509 5.447372 5.721823 34 H 2.938942 4.202594 4.728712 4.225689 5.202773 35 H 4.552666 3.778488 4.085636 5.568394 4.935330 36 H 3.363099 2.956268 5.336221 4.145390 3.805728 37 H 4.566465 4.589368 4.289694 5.528705 5.543034 38 H 3.972347 2.867720 4.938805 5.021760 4.178071 39 H 3.353089 1.084620 6.563695 3.870588 2.147874 40 H 2.153461 3.868758 8.686914 1.082819 3.413613 41 H 3.841678 2.165354 8.887490 3.402852 1.083816 42 H 3.281798 4.636592 7.165831 3.925297 5.133752 43 H 7.568636 8.278078 2.221113 8.920530 9.545055 44 H 5.424960 4.680628 8.169698 5.886993 5.189712 45 H 9.226398 9.485118 2.731971 10.599254 10.832578 46 H 7.462776 6.689097 2.677699 8.701195 8.031696 47 H 11.265064 11.156392 4.646140 12.631266 12.534897 48 H 9.890939 8.916321 4.630299 11.104719 10.226472 21 22 23 24 25 21 C 0.000000 22 C 6.841650 0.000000 23 C 4.703343 8.835372 0.000000 24 C 8.039399 2.530561 9.807174 0.000000 25 C 2.091424 7.684403 5.210474 8.263602 0.000000 26 C 9.032381 3.006203 11.093679 1.404882 9.324132 27 C 8.357892 3.778085 9.804134 1.404897 8.264876 28 C 10.153576 4.388594 12.211730 2.426166 10.251283 29 C 9.556351 4.953347 11.047466 2.427179 9.293862 30 C 10.398974 5.205976 12.198592 2.805279 10.243898 31 C 11.671869 6.604003 13.473038 4.227990 11.382386 32 H 4.760760 4.218483 4.867559 5.681095 5.927912 33 H 3.259597 3.795902 6.102634 4.784325 3.893800 34 H 2.648972 4.441236 5.184109 6.039091 4.137367 35 H 6.322593 4.897487 5.697201 4.871727 6.528513 36 H 5.948076 5.808994 4.301862 6.369033 6.455661 37 H 6.862040 4.711546 5.933074 5.305907 7.540585 38 H 3.755750 5.594360 5.070479 5.684301 3.246305 39 H 4.639796 7.209790 3.373170 7.392757 4.227928 40 H 4.536630 8.535526 2.163304 10.021695 5.827028 41 H 5.584482 9.388625 2.145377 9.814007 5.280291 42 H 1.081245 6.878700 4.805735 8.379169 3.152345 43 H 7.556023 1.080845 9.803354 2.935609 8.460475 44 H 3.136186 8.528267 5.756691 8.874648 1.081075 45 H 9.068027 2.698185 11.311062 2.164576 9.570342 46 H 7.809014 4.053431 8.920338 2.149180 7.622949 47 H 10.968027 5.044149 13.190928 3.409413 11.119829 48 H 9.971068 5.899183 11.224808 3.411022 9.511311 26 27 28 29 30 26 C 0.000000 27 C 2.416414 0.000000 28 C 1.383177 2.790107 0.000000 29 C 2.790882 1.384139 2.430192 0.000000 30 C 2.413065 2.412319 1.405412 1.403937 0.000000 31 C 3.713222 3.713083 2.450436 2.449560 1.422712 32 H 6.796395 6.147053 8.066081 7.524869 8.392309 33 H 5.790970 5.211592 6.930875 6.453145 7.225389 34 H 7.003540 6.612298 8.263822 7.934284 8.683574 35 H 6.238328 4.621255 7.171279 5.811654 6.995254 36 H 7.685462 6.308611 8.737213 7.548050 8.683993 37 H 6.512029 5.421291 7.582909 6.664735 7.656073 38 H 6.958798 5.464801 7.858428 6.565386 7.692765 39 H 8.763025 7.049049 9.671219 8.142039 9.401366 40 H 11.171942 10.316127 12.420038 11.652778 12.648402 41 H 11.181665 9.505441 12.131583 10.598179 11.872748 42 H 9.310971 8.842596 10.507473 10.093661 10.872014 43 H 2.887824 4.316385 4.219750 5.307124 5.273873 44 H 9.937331 8.742182 10.766967 9.669572 10.649781 45 H 1.085262 3.405721 2.130497 3.876091 3.390974 46 H 3.395676 1.084198 3.874238 2.144784 3.398201 47 H 2.145562 3.874802 1.084706 3.412681 2.161024 48 H 3.875838 2.147404 3.412845 1.084970 2.159411 31 32 33 34 35 31 C 0.000000 32 H 9.787723 0.000000 33 H 8.549712 3.310890 0.000000 34 H 10.058427 2.553678 1.776274 0.000000 35 H 8.230034 3.060019 4.299145 4.714701 0.000000 36 H 9.955118 2.497501 4.744141 4.506147 1.773053 37 H 8.948749 2.483237 4.919295 4.832891 1.770635 38 H 8.878755 4.032518 2.560472 3.496456 3.478022 39 H 10.560399 4.305844 4.513012 4.660491 3.449691 40 H 14.007372 4.548899 6.123738 4.691898 6.454778 41 H 13.024464 5.806631 6.573539 6.208214 5.483812 42 H 12.188786 4.663689 3.653309 2.543616 6.700065 43 H 6.600044 5.154952 4.602870 5.196857 5.962612 44 H 11.706060 6.872081 4.782023 5.189426 7.146708 45 H 4.578795 6.818787 5.893614 6.929917 6.726526 46 H 4.591391 5.589711 4.810238 6.182255 3.716476 47 H 2.674789 8.940031 7.772280 9.061676 8.206170 48 H 2.673259 8.060512 7.004981 8.523499 6.004556 36 37 38 39 40 36 H 0.000000 37 H 1.770539 0.000000 38 H 3.974204 4.813024 0.000000 39 H 3.099151 4.634756 2.403179 0.000000 40 H 4.964574 6.197899 5.995632 4.953318 0.000000 41 H 4.467499 6.233941 4.733344 2.498817 4.301162 42 H 6.154198 6.968956 4.565005 5.295195 4.139071 43 H 6.855404 5.693344 6.566898 8.262253 9.373795 44 H 7.151722 8.306838 3.768470 4.600068 6.612792 45 H 8.015430 6.778748 7.407099 9.234665 11.181258 46 H 5.450109 4.751027 4.648484 6.064984 9.582659 47 H 9.735597 8.524236 8.853789 10.715055 13.309507 48 H 7.775524 7.034375 6.732156 8.156097 12.016807 41 42 43 44 45 41 H 0.000000 42 H 6.054715 0.000000 43 H 10.428601 7.527377 0.000000 44 H 5.495750 4.169086 9.306149 0.000000 45 H 11.594601 9.231834 2.209672 10.258306 0.000000 46 H 8.507617 8.347879 4.799707 8.073976 4.299046 47 H 13.172355 11.279250 4.662013 11.642241 2.453840 48 H 10.569916 10.587853 6.332690 9.786192 4.961026 46 47 48 46 H 0.000000 47 H 4.958942 0.000000 48 H 2.477640 4.308332 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): 0.2944134 0.0604669 0.0592947 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 3101.2338188221 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.003964 0.008320 0.005349 Rot= 1.000000 -0.000360 -0.000089 0.000526 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2968 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2741 1901. Error on total polarization charges = 0.00988 SCF Done: E(RM06L) = -1795.28935494 A.U. after 11 cycles NFock= 11 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 -0.000349503 -0.000001398 -0.000126552 2 9 -0.000154907 -0.000658141 0.000074308 3 9 0.000006657 -0.000056957 0.000027330 4 8 -0.000056187 0.000106903 0.000202810 5 7 0.000419221 0.000961163 -0.000568391 6 7 0.000364069 0.000095201 0.000132684 7 7 0.001096150 -0.001115592 -0.000563435 8 7 -0.000784125 0.000190646 0.000465929 9 7 -0.000392322 -0.000097715 0.000083487 10 6 -0.000263813 -0.000168019 0.000379076 11 6 0.000014799 0.000658923 -0.000812318 12 6 0.000401758 0.000248600 -0.000056486 13 6 0.000010001 0.000233498 -0.000584821 14 6 0.000106390 0.000244357 0.000077182 15 6 0.000358762 0.000040472 0.000341300 16 6 0.000051622 -0.000032045 -0.000168578 17 6 0.000427336 -0.000350337 0.000487037 18 6 -0.000249746 0.000042609 -0.000527680 19 6 -0.000183491 0.000001476 -0.000230307 20 6 -0.000225095 -0.000085200 0.000166883 21 6 -0.000033015 0.001253238 -0.001036371 22 6 -0.000107047 -0.000096393 0.000114380 23 6 0.000061328 0.000125288 -0.000037821 24 6 -0.000012274 0.000017239 -0.000378910 25 6 -0.000081942 -0.001403743 0.001701322 26 6 -0.000279561 0.000085874 -0.000462606 27 6 -0.000350917 -0.000246780 0.000799589 28 6 -0.000232884 0.000029602 -0.000566208 29 6 0.000314887 -0.000029849 0.000568818 30 6 -0.000022894 -0.000036336 0.000084581 31 6 0.000941743 0.000238734 -0.000186512 32 1 -0.000488480 -0.000126081 0.000372197 33 1 0.000088688 -0.000040059 -0.000145723 34 1 0.000197951 0.000189565 -0.000068963 35 1 -0.000018433 0.000055727 0.000051685 36 1 -0.000090996 0.000027931 0.000009623 37 1 0.000091580 -0.000053961 -0.000017085 38 1 -0.000302319 -0.000350077 0.000199005 39 1 0.000207045 0.000073524 0.000002382 40 1 0.000007867 0.000024452 -0.000057417 41 1 0.000013282 0.000010825 0.000111257 42 1 -0.000250136 0.000056795 -0.000054712 43 1 -0.000080229 0.000006467 -0.000053250 44 1 -0.000041236 -0.000066732 0.000142537 45 1 -0.000050430 -0.000018304 0.000126721 46 1 -0.000308001 -0.000040269 0.000048474 47 1 0.000112273 0.000042023 -0.000152159 48 1 0.000116572 0.000012856 0.000085705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701322 RMS 0.000383452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001481816 RMS 0.000358944 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= -5.84D-05 DEPred=-1.61D-04 R= 3.62D-01 Trust test= 3.62D-01 RLast= 1.59D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00242 0.00262 0.00437 0.00706 0.00755 Eigenvalues --- 0.01056 0.01194 0.01261 0.01439 0.01595 Eigenvalues --- 0.01672 0.01708 0.01758 0.01768 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 0.02419 Eigenvalues --- 0.02467 0.02521 0.02552 0.03820 0.04601 Eigenvalues --- 0.04873 0.05279 0.05371 0.05642 0.05678 Eigenvalues --- 0.05833 0.06447 0.07034 0.09224 0.12554 Eigenvalues --- 0.13906 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 0.16149 0.16878 Eigenvalues --- 0.16946 0.18273 0.19544 0.21512 0.22034 Eigenvalues --- 0.22270 0.22555 0.23306 0.23628 0.23853 Eigenvalues --- 0.23897 0.24448 0.24648 0.24758 0.24847 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26246 0.26812 0.28413 0.28691 0.29472 Eigenvalues --- 0.29797 0.30712 0.32465 0.33113 0.34232 Eigenvalues --- 0.34321 0.34448 0.34553 0.34716 0.34877 Eigenvalues --- 0.35202 0.35357 0.35378 0.35416 0.35472 Eigenvalues --- 0.35567 0.35665 0.35760 0.35896 0.35932 Eigenvalues --- 0.36502 0.38491 0.41404 0.41571 0.42224 Eigenvalues --- 0.42575 0.43004 0.43816 0.45018 0.45450 Eigenvalues --- 0.46675 0.46717 0.46879 0.47076 0.47279 Eigenvalues --- 0.47586 0.47988 0.48398 0.49201 0.50969 Eigenvalues --- 0.51927 0.52640 0.54585 0.55318 0.58689 Eigenvalues --- 0.60776 0.63976 1.21968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.49117630D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.46114 0.37615 0.16271 Iteration 1 RMS(Cart)= 0.02291868 RMS(Int)= 0.00011906 Iteration 2 RMS(Cart)= 0.00021445 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31972 -0.00030 0.00165 -0.00250 -0.00085 3.31887 R2 3.23159 0.00014 0.00160 -0.00168 -0.00008 3.23151 R3 2.56456 0.00012 0.00147 -0.00168 -0.00021 2.56435 R4 2.53994 -0.00000 -0.00202 0.00243 0.00041 2.54035 R5 2.66882 -0.00058 -0.00190 0.00147 -0.00043 2.66839 R6 1.84074 -0.00027 -0.00012 -0.00002 -0.00014 1.84060 R7 2.57335 -0.00127 -0.00057 -0.00060 -0.00117 2.57218 R8 2.73789 -0.00029 -0.00114 0.00120 0.00006 2.73795 R9 2.54249 0.00057 0.00129 -0.00090 0.00039 2.54288 R10 2.45929 -0.00022 -0.00166 0.00180 0.00014 2.45942 R11 2.60536 -0.00075 -0.00107 0.00043 -0.00065 2.60472 R12 2.50882 0.00034 0.00040 -0.00011 0.00029 2.50911 R13 2.50570 -0.00116 -0.00195 0.00121 -0.00074 2.50496 R14 2.56258 -0.00033 -0.00080 0.00046 -0.00034 2.56224 R15 2.21035 -0.00040 -0.00049 0.00041 -0.00008 2.21027 R16 2.94756 -0.00110 0.00011 -0.00233 -0.00222 2.94534 R17 2.92154 0.00008 0.00029 -0.00058 -0.00029 2.92125 R18 2.89124 -0.00005 -0.00029 0.00035 0.00006 2.89131 R19 2.88234 -0.00026 -0.00031 -0.00002 -0.00033 2.88201 R20 2.83761 -0.00023 -0.00048 0.00010 -0.00038 2.83723 R21 2.06957 0.00060 0.00117 -0.00072 0.00044 2.07002 R22 2.06686 0.00006 0.00027 -0.00021 0.00005 2.06692 R23 2.06088 -0.00020 0.00015 -0.00023 -0.00008 2.06079 R24 2.63609 0.00035 -0.00050 0.00102 0.00052 2.63660 R25 2.64056 -0.00066 -0.00049 -0.00008 -0.00057 2.63999 R26 2.06187 -0.00003 -0.00033 0.00043 0.00010 2.06197 R27 2.06523 0.00007 0.00021 -0.00019 0.00002 2.06525 R28 2.06369 0.00008 0.00011 -0.00001 0.00010 2.06380 R29 2.61710 0.00019 -0.00013 0.00037 0.00025 2.61735 R30 2.62843 0.00011 -0.00028 0.00046 0.00018 2.62861 R31 2.04963 0.00016 0.00026 -0.00015 0.00011 2.04974 R32 2.60110 0.00027 0.00002 0.00030 0.00032 2.60142 R33 2.76660 -0.00017 0.00005 -0.00034 -0.00029 2.76630 R34 2.62206 -0.00026 0.00027 -0.00064 -0.00037 2.62168 R35 2.04623 -0.00005 -0.00000 -0.00008 -0.00008 2.04615 R36 2.62091 -0.00029 0.00012 -0.00050 -0.00038 2.62053 R37 2.04812 -0.00011 0.00000 -0.00018 -0.00017 2.04794 R38 2.04326 0.00001 0.00034 -0.00040 -0.00007 2.04319 R39 2.04250 -0.00009 0.00001 -0.00016 -0.00014 2.04236 R40 2.65484 -0.00029 -0.00088 0.00071 -0.00017 2.65467 R41 2.65487 -0.00091 -0.00070 -0.00031 -0.00101 2.65386 R42 2.04294 -0.00014 0.00000 -0.00026 -0.00026 2.04268 R43 2.61383 0.00033 0.00014 0.00022 0.00036 2.61419 R44 2.05085 0.00013 0.00059 -0.00052 0.00007 2.05092 R45 2.61564 0.00048 0.00022 0.00030 0.00052 2.61617 R46 2.04884 0.00023 0.00027 0.00003 0.00030 2.04914 R47 2.65584 -0.00055 -0.00067 0.00012 -0.00055 2.65530 R48 2.04980 0.00000 0.00024 -0.00029 -0.00005 2.04975 R49 2.65306 -0.00026 -0.00053 0.00031 -0.00021 2.65284 R50 2.05030 -0.00007 0.00021 -0.00037 -0.00016 2.05013 R51 2.68854 0.00056 0.00113 -0.00061 0.00052 2.68905 A1 1.55845 -0.00032 -0.00106 0.00070 -0.00036 1.55809 A2 1.86654 -0.00069 0.00003 -0.00202 -0.00199 1.86456 A3 2.09216 -0.00099 -0.00115 -0.00029 -0.00144 2.09072 A4 1.91186 0.00038 -0.00035 0.00086 0.00051 1.91236 A5 2.26779 0.00059 0.00124 -0.00073 0.00052 2.26831 A6 1.95089 -0.00002 0.00113 -0.00159 -0.00046 1.95043 A7 1.78280 -0.00123 -0.00081 -0.00178 -0.00259 1.78021 A8 1.78857 -0.00121 -0.00047 -0.00279 -0.00326 1.78531 A9 1.86604 0.00045 0.00094 -0.00294 -0.00199 1.86405 A10 1.90179 -0.00076 -0.00105 -0.00180 -0.00285 1.89894 A11 1.93388 -0.00036 -0.00123 0.00045 -0.00078 1.93310 A12 1.92045 -0.00006 0.00064 0.00019 0.00082 1.92126 A13 1.91559 -0.00060 -0.00260 0.00377 0.00116 1.91675 A14 1.92521 0.00129 0.00323 0.00022 0.00344 1.92865 A15 1.93942 0.00001 -0.00139 0.00117 -0.00022 1.93920 A16 1.95881 -0.00017 -0.00048 -0.00085 -0.00133 1.95748 A17 1.84931 -0.00003 -0.00041 0.00087 0.00045 1.84976 A18 1.93018 0.00003 -0.00046 0.00011 -0.00034 1.92984 A19 1.90517 0.00006 0.00200 -0.00103 0.00097 1.90614 A20 1.87750 0.00010 0.00092 -0.00031 0.00061 1.87811 A21 1.93368 -0.00044 0.00040 -0.00140 -0.00100 1.93267 A22 1.89995 0.00000 -0.00018 -0.00077 -0.00095 1.89900 A23 1.87498 0.00028 0.00142 -0.00009 0.00134 1.87631 A24 1.89976 -0.00019 -0.00280 0.00151 -0.00130 1.89847 A25 1.95523 0.00041 0.00118 0.00046 0.00164 1.95687 A26 1.89925 -0.00007 -0.00001 0.00026 0.00025 1.89950 A27 2.13947 0.00128 0.00192 -0.00034 0.00160 2.14107 A28 2.11424 -0.00119 -0.00185 0.00047 -0.00137 2.11288 A29 2.02937 -0.00009 -0.00003 -0.00016 -0.00019 2.02918 A30 1.92740 -0.00011 -0.00269 0.00289 0.00020 1.92760 A31 1.93286 -0.00007 0.00006 -0.00024 -0.00018 1.93268 A32 1.92652 0.00007 0.00068 -0.00050 0.00017 1.92669 A33 1.89463 0.00007 0.00076 -0.00089 -0.00013 1.89450 A34 1.89187 0.00001 0.00049 -0.00067 -0.00018 1.89169 A35 1.88947 0.00004 0.00077 -0.00066 0.00011 1.88958 A36 1.98599 0.00035 0.00006 0.00064 0.00070 1.98669 A37 2.11065 0.00005 0.00066 -0.00079 -0.00012 2.11053 A38 2.18655 -0.00041 -0.00074 0.00015 -0.00058 2.18597 A39 2.07709 0.00050 0.00020 0.00065 0.00086 2.07795 A40 2.04510 -0.00035 -0.00014 -0.00050 -0.00064 2.04446 A41 2.16089 -0.00015 -0.00002 -0.00016 -0.00018 2.16071 A42 2.13359 0.00015 -0.00007 0.00030 0.00023 2.13382 A43 2.05757 -0.00023 -0.00242 0.00255 0.00014 2.05771 A44 2.09200 0.00008 0.00249 -0.00286 -0.00037 2.09163 A45 2.00140 -0.00004 -0.00049 0.00049 0.00000 2.00140 A46 2.08364 -0.00058 -0.00152 0.00054 -0.00098 2.08266 A47 2.19815 0.00063 0.00200 -0.00102 0.00098 2.19913 A48 2.04517 0.00010 0.00058 -0.00046 0.00013 2.04530 A49 2.11271 -0.00002 0.00028 -0.00034 -0.00005 2.11265 A50 2.12530 -0.00008 -0.00086 0.00079 -0.00007 2.12523 A51 2.06611 0.00008 0.00073 -0.00072 0.00001 2.06612 A52 2.12220 -0.00002 0.00059 -0.00072 -0.00013 2.12207 A53 2.09488 -0.00006 -0.00131 0.00144 0.00012 2.09500 A54 1.92944 0.00058 0.00061 0.00102 0.00163 1.93107 A55 2.13656 -0.00005 -0.00038 0.00046 0.00008 2.13664 A56 2.21709 -0.00052 -0.00019 -0.00154 -0.00172 2.21536 A57 1.92801 0.00003 0.00036 -0.00024 0.00012 1.92813 A58 2.10454 -0.00004 0.00056 -0.00087 -0.00031 2.10423 A59 2.25062 0.00001 -0.00092 0.00112 0.00020 2.25081 A60 2.06833 -0.00001 0.00045 -0.00055 -0.00010 2.06824 A61 2.08362 0.00010 0.00075 -0.00065 0.00009 2.08371 A62 2.13123 -0.00009 -0.00119 0.00120 0.00001 2.13124 A63 2.11931 0.00064 0.00137 -0.00016 0.00121 2.12052 A64 2.09332 -0.00048 -0.00139 0.00060 -0.00079 2.09254 A65 2.07055 -0.00016 0.00002 -0.00044 -0.00042 2.07013 A66 2.01190 0.00148 0.00102 0.00262 0.00365 2.01554 A67 2.11683 -0.00066 -0.00026 -0.00132 -0.00158 2.11525 A68 2.15442 -0.00082 -0.00077 -0.00129 -0.00206 2.15236 A69 2.11118 0.00012 0.00009 0.00016 0.00025 2.11143 A70 2.09790 -0.00010 -0.00078 0.00066 -0.00012 2.09778 A71 2.07410 -0.00002 0.00069 -0.00082 -0.00013 2.07398 A72 2.11142 -0.00002 -0.00081 0.00088 0.00008 2.11150 A73 2.07426 -0.00021 -0.00167 0.00128 -0.00039 2.07387 A74 2.09751 0.00023 0.00248 -0.00217 0.00031 2.09782 A75 2.09160 0.00022 0.00075 -0.00038 0.00037 2.09197 A76 2.09953 0.00009 0.00099 -0.00076 0.00023 2.09976 A77 2.09205 -0.00031 -0.00175 0.00114 -0.00060 2.09144 A78 2.09118 0.00037 0.00154 -0.00096 0.00058 2.09176 A79 2.10079 -0.00006 0.00026 -0.00031 -0.00005 2.10074 A80 2.09122 -0.00031 -0.00180 0.00126 -0.00053 2.09069 A81 2.09045 -0.00053 -0.00160 0.00073 -0.00087 2.08958 A82 2.09608 0.00019 0.00038 0.00000 0.00038 2.09647 A83 2.09665 0.00034 0.00122 -0.00074 0.00048 2.09713 A84 3.14001 0.00019 0.00138 0.00229 0.00367 3.14369 A85 3.14152 0.00003 0.00047 -0.00007 0.00041 3.14192 D1 0.00724 0.00000 -0.00031 0.00049 0.00018 0.00742 D2 -3.13461 0.00006 0.00346 -0.00194 0.00151 -3.13309 D3 -0.00675 -0.00000 0.00029 -0.00062 -0.00034 -0.00708 D4 3.14128 -0.00001 0.00062 -0.00132 -0.00070 3.14058 D5 -2.87294 -0.00026 0.00326 -0.00412 -0.00086 -2.87380 D6 -0.79792 -0.00048 0.00398 -0.00651 -0.00253 -0.80045 D7 1.32337 0.00040 0.00652 -0.00714 -0.00062 1.32275 D8 3.00949 0.00006 -0.00147 0.00176 0.00029 3.00978 D9 0.01377 0.00008 0.00001 0.00284 0.00285 0.01662 D10 -1.04174 0.00044 0.00192 0.00643 0.00835 -1.03339 D11 1.04674 -0.00005 -0.00139 0.00694 0.00555 1.05229 D12 3.10062 0.00002 -0.00072 0.00678 0.00607 3.10669 D13 1.92023 0.00035 -0.00013 0.00527 0.00514 1.92537 D14 -2.27447 -0.00014 -0.00344 0.00578 0.00234 -2.27213 D15 -0.22059 -0.00007 -0.00277 0.00562 0.00286 -0.21773 D16 -0.02073 -0.00009 0.00024 -0.00313 -0.00289 -0.02361 D17 3.13478 -0.00016 -0.00322 0.00117 -0.00206 3.13272 D18 -2.99719 0.00011 0.00222 -0.00198 0.00023 -2.99696 D19 0.15832 0.00004 -0.00125 0.00231 0.00106 0.15937 D20 -0.00551 -0.00001 0.00023 -0.00019 0.00004 -0.00547 D21 3.13635 -0.00007 -0.00372 0.00236 -0.00137 3.13499 D22 0.00013 0.00000 -0.00000 -0.00031 -0.00031 -0.00018 D23 3.14011 0.00001 0.00033 0.00003 0.00036 3.14047 D24 -0.00285 -0.00007 -0.00031 -0.00176 -0.00207 -0.00491 D25 3.12975 -0.00003 -0.00056 -0.00029 -0.00085 3.12890 D26 0.01751 0.00002 -0.00040 0.00185 0.00145 0.01896 D27 -3.13880 0.00010 0.00326 -0.00267 0.00060 -3.13820 D28 -0.00901 0.00003 0.00045 0.00001 0.00046 -0.00855 D29 -3.14139 -0.00001 0.00071 -0.00150 -0.00079 3.14101 D30 -0.95437 0.00000 0.00169 0.00855 0.01024 -0.94414 D31 1.21709 -0.00008 -0.00032 0.00894 0.00862 1.22571 D32 -3.02168 -0.00006 0.00028 0.00864 0.00892 -3.01276 D33 -3.01724 0.00068 0.00205 0.01229 0.01434 -3.00290 D34 -0.84579 0.00061 0.00005 0.01268 0.01273 -0.83306 D35 1.19863 0.00062 0.00064 0.01238 0.01303 1.21166 D36 1.14426 -0.00049 -0.00069 0.00946 0.00877 1.15303 D37 -2.96747 -0.00057 -0.00269 0.00985 0.00716 -2.96031 D38 -0.92305 -0.00056 -0.00210 0.00955 0.00745 -0.91560 D39 1.28780 -0.00043 -0.01275 -0.00058 -0.01333 1.27447 D40 -0.80080 -0.00005 -0.01101 0.00027 -0.01074 -0.81153 D41 -2.90191 -0.00009 -0.00987 -0.00135 -0.01122 -2.91312 D42 -2.95470 -0.00036 -0.01186 -0.00507 -0.01693 -2.97162 D43 1.23989 0.00002 -0.01012 -0.00421 -0.01433 1.22556 D44 -0.86122 -0.00002 -0.00898 -0.00584 -0.01481 -0.87603 D45 -0.83876 -0.00031 -0.01258 -0.00010 -0.01268 -0.85144 D46 -2.92735 0.00007 -0.01084 0.00075 -0.01009 -2.93744 D47 1.25472 0.00003 -0.00970 -0.00087 -0.01057 1.24415 D48 -3.03655 -0.00038 -0.02111 -0.00505 -0.02616 -3.06271 D49 0.08909 -0.00015 -0.01487 -0.00739 -0.02226 0.06683 D50 1.18974 -0.00035 -0.01993 -0.00404 -0.02396 1.16578 D51 -1.96780 -0.00012 -0.01368 -0.00638 -0.02006 -1.98786 D52 -0.92909 -0.00072 -0.02110 -0.00687 -0.02798 -0.95706 D53 2.19655 -0.00049 -0.01486 -0.00921 -0.02408 2.17248 D54 1.12353 -0.00009 0.00113 -0.00563 -0.00451 1.11902 D55 -0.97572 -0.00006 0.00189 -0.00625 -0.00436 -0.98008 D56 -3.06795 -0.00010 0.00045 -0.00494 -0.00449 -3.07244 D57 -1.06403 0.00010 0.00310 -0.00546 -0.00236 -1.06640 D58 3.11990 0.00013 0.00387 -0.00608 -0.00222 3.11768 D59 1.02767 0.00008 0.00242 -0.00477 -0.00235 1.02532 D60 -3.12634 -0.00008 0.00102 -0.00452 -0.00350 -3.12984 D61 1.05759 -0.00005 0.00179 -0.00514 -0.00335 1.05424 D62 -1.03464 -0.00009 0.00034 -0.00383 -0.00348 -1.03812 D63 1.79022 -0.00005 0.00097 -0.00381 -0.00284 1.78739 D64 -1.35165 0.00001 0.00519 -0.00653 -0.00134 -1.35300 D65 -2.31640 -0.00014 -0.00154 -0.00283 -0.00437 -2.32076 D66 0.82491 -0.00008 0.00268 -0.00555 -0.00287 0.82204 D67 -0.23727 0.00001 0.00118 -0.00420 -0.00302 -0.24029 D68 2.90404 0.00008 0.00540 -0.00692 -0.00152 2.90252 D69 0.00164 -0.00026 -0.00086 -0.00145 -0.00231 -0.00067 D70 3.12696 0.00004 0.00280 -0.00177 0.00102 3.12798 D71 -3.12472 -0.00047 -0.00681 0.00078 -0.00603 -3.13075 D72 0.00059 -0.00017 -0.00315 0.00046 -0.00269 -0.00210 D73 -3.13015 -0.00002 -0.00280 0.00257 -0.00024 -3.13039 D74 0.01830 -0.00013 -0.00412 0.00309 -0.00104 0.01726 D75 -0.00355 0.00021 0.00307 0.00036 0.00344 -0.00011 D76 -3.13828 0.00010 0.00175 0.00089 0.00264 -3.13565 D77 3.12842 0.00033 0.00469 -0.00108 0.00361 3.13203 D78 -0.01009 0.00026 0.00387 -0.00109 0.00278 -0.00732 D79 0.00283 0.00002 0.00109 -0.00077 0.00032 0.00315 D80 -3.13568 -0.00004 0.00026 -0.00078 -0.00052 -3.13620 D81 0.00293 -0.00010 -0.00100 -0.00082 -0.00182 0.00110 D82 -3.13875 -0.00009 -0.00146 0.00034 -0.00112 -3.13987 D83 3.13753 0.00000 0.00033 -0.00133 -0.00101 3.13652 D84 -0.00414 0.00002 -0.00013 -0.00017 -0.00030 -0.00445 D85 0.00533 -0.00000 -0.00022 0.00067 0.00044 0.00577 D86 3.13979 0.00001 -0.00059 0.00143 0.00084 3.14064 D87 -3.13453 -0.00001 -0.00059 0.00030 -0.00028 -3.13481 D88 -0.00006 0.00000 -0.00095 0.00107 0.00012 0.00006 D89 -3.09316 -0.00007 0.00327 -0.00695 -0.00368 -3.09684 D90 0.04740 -0.00006 0.00360 -0.00704 -0.00344 0.04396 D91 0.04662 -0.00006 0.00365 -0.00658 -0.00293 0.04370 D92 -3.09600 -0.00005 0.00398 -0.00666 -0.00268 -3.09868 D93 -3.14139 -0.00003 -0.00029 -0.00041 -0.00070 3.14110 D94 -0.00352 0.00009 0.00122 0.00027 0.00149 -0.00203 D95 -0.00290 0.00004 0.00054 -0.00040 0.00014 -0.00276 D96 3.13497 0.00016 0.00205 0.00028 0.00233 3.13730 D97 3.13861 0.00007 0.00026 0.00118 0.00144 3.14005 D98 0.00078 -0.00005 -0.00126 0.00049 -0.00077 0.00001 D99 -0.00290 0.00005 0.00072 0.00004 0.00075 -0.00215 D100 -3.14073 -0.00007 -0.00080 -0.00065 -0.00146 3.14099 D101 -3.14092 -0.00000 0.00018 -0.00010 0.00008 -3.14084 D102 0.00446 -0.00000 0.00070 -0.00080 -0.00011 0.00435 D103 0.00170 -0.00001 -0.00014 -0.00002 -0.00016 0.00153 D104 -3.13611 -0.00001 0.00037 -0.00072 -0.00035 -3.13646 D105 -3.14149 -0.00000 -0.00024 0.00008 -0.00016 3.14154 D106 0.00023 0.00001 0.00030 -0.00030 0.00001 0.00024 D107 -0.00090 0.00000 0.00008 -0.00000 0.00008 -0.00082 D108 3.14082 0.00001 0.00062 -0.00038 0.00025 3.14107 D109 -0.00135 0.00001 0.00010 0.00005 0.00015 -0.00120 D110 -3.14067 -0.00000 0.00017 -0.00022 -0.00005 -3.14072 D111 3.13651 0.00001 -0.00042 0.00075 0.00033 3.13684 D112 -0.00281 0.00000 -0.00035 0.00048 0.00013 -0.00268 D113 -0.00022 0.00000 0.00003 -0.00001 0.00002 -0.00020 D114 3.14155 0.00000 0.00013 -0.00002 0.00012 -3.14152 D115 3.14124 -0.00001 -0.00052 0.00037 -0.00015 3.14109 D116 -0.00017 -0.00001 -0.00042 0.00036 -0.00006 -0.00023 D117 0.00020 -0.00000 0.00001 -0.00006 -0.00005 0.00015 D118 -3.14001 -0.00001 -0.00011 -0.00013 -0.00024 -3.14025 D119 3.13953 0.00001 -0.00005 0.00020 0.00015 3.13968 D120 -0.00069 -0.00000 -0.00017 0.00013 -0.00004 -0.00072 D121 0.00059 -0.00000 -0.00008 0.00004 -0.00003 0.00055 D122 3.14080 0.00001 0.00004 0.00011 0.00015 3.14095 D123 -3.14119 -0.00001 -0.00018 0.00005 -0.00013 -3.14132 D124 -0.00098 0.00000 -0.00006 0.00012 0.00006 -0.00092 Item Value Threshold Converged? Maximum Force 0.001482 0.000002 NO RMS Force 0.000359 0.000001 NO Maximum Displacement 0.123956 0.000006 NO RMS Displacement 0.022921 0.000004 NO Predicted change in Energy=-7.477906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758521 -1.457518 2.591036 2 9 0 -3.555166 -1.054824 1.725632 3 9 0 -6.961569 -1.001951 -1.493340 4 8 0 -0.816401 0.378792 -1.211148 5 7 0 -2.243371 2.001051 0.842315 6 7 0 1.598116 -1.022323 0.197107 7 7 0 -2.015453 2.781568 -0.249265 8 7 0 -3.907414 3.434920 0.820336 9 7 0 8.789311 0.615866 -1.719862 10 6 0 -1.527270 -0.154761 -0.113937 11 6 0 -0.844243 -1.507471 0.250619 12 6 0 -1.422871 0.829502 1.073501 13 6 0 -2.992428 -0.396153 -0.482696 14 6 0 -0.759810 -2.425149 -0.964556 15 6 0 0.514525 -1.310068 0.858059 16 6 0 -3.940250 -0.832425 0.443569 17 6 0 -3.454909 -0.172727 -1.781875 18 6 0 2.687237 -0.895050 1.032262 19 6 0 -5.274849 -1.043375 0.139129 20 6 0 -4.783893 -0.371440 -2.141319 21 6 0 -3.377633 2.395392 1.449499 22 6 0 2.414254 -1.093456 2.366868 23 6 0 -5.672029 -0.805072 -1.168600 24 6 0 3.995750 -0.573463 0.460181 25 6 0 -3.042325 3.622210 -0.206772 26 6 0 5.145796 -0.485452 1.262109 27 6 0 4.119440 -0.346213 -0.920145 28 6 0 6.376959 -0.179923 0.710203 29 6 0 5.345879 -0.040484 -1.484930 30 6 0 6.487333 0.045679 -0.672291 31 6 0 7.751343 0.358721 -1.246023 32 1 0 -1.482271 -1.972533 1.009931 33 1 0 -0.380717 1.144226 1.179271 34 1 0 -1.751325 0.378734 2.010608 35 1 0 -0.118218 -1.985844 -1.730048 36 1 0 -1.750960 -2.590112 -1.394442 37 1 0 -0.343950 -3.394435 -0.681253 38 1 0 -1.071645 1.315949 -1.283748 39 1 0 -2.738991 0.161629 -2.524972 40 1 0 -5.973924 -1.378156 0.895184 41 1 0 -5.130571 -0.196205 -3.153034 42 1 0 -3.759200 1.909594 2.336868 43 1 0 3.086924 -1.051157 3.211728 44 1 0 -3.158763 4.401668 -0.946578 45 1 0 5.080517 -0.660902 2.331144 46 1 0 3.234031 -0.413750 -1.542499 47 1 0 7.258112 -0.115548 1.339455 48 1 0 5.429967 0.133255 -2.552504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418030 0.000000 3 F 8.745826 4.687020 0.000000 4 O 4.506553 4.263891 6.304695 0.000000 5 N 4.902151 3.440846 6.060915 2.980717 0.000000 6 N 2.573948 5.375292 8.725035 3.126692 4.930933 7 N 5.807933 4.581358 6.350339 2.852415 1.361139 8 N 6.988725 4.593630 5.862319 4.798042 2.196703 9 N 9.347531 12.924734 15.835368 9.622094 11.410677 10 C 3.773447 2.882098 5.670281 1.412050 2.464700 11 C 2.837058 3.119240 6.381115 2.386530 3.823269 12 C 3.505973 2.919357 6.373388 2.406359 1.448860 13 C 4.964267 2.372179 4.140347 2.422040 2.839600 14 C 3.985458 4.114476 6.384898 2.815332 5.005694 15 C 1.756271 4.168959 7.843214 2.984164 4.309263 16 C 5.203922 1.356995 3.592872 3.736786 3.326707 17 C 6.206934 3.618114 3.614904 2.755290 3.616560 18 C 2.542851 6.282825 9.974446 4.350983 5.721397 19 C 6.525712 2.339751 2.347700 4.870684 4.353488 20 C 7.368386 4.114620 2.357901 4.143556 4.580942 21 C 5.766784 3.465798 5.748638 4.207805 1.345633 22 C 1.710042 6.003887 10.139805 5.040521 5.796008 23 C 7.477468 3.594449 1.344296 4.998046 4.865573 24 C 3.975142 7.671337 11.138344 5.182368 6.760236 25 C 6.933815 5.086436 6.196660 4.059958 2.089753 26 C 4.686058 8.731883 12.427694 6.512428 7.807607 27 C 4.985897 8.148733 11.115184 4.997284 7.007230 28 C 6.061074 10.022158 13.544285 7.466470 8.892929 29 C 6.298042 9.516575 12.344949 6.182593 8.196381 30 C 6.762262 10.383300 13.514608 7.331157 9.074288 31 C 8.180544 11.775653 14.777767 8.567839 10.341795 32 H 2.790391 2.377249 6.101730 3.302318 4.049288 33 H 3.171753 3.900187 7.420009 2.547512 2.077779 34 H 3.163550 2.321668 6.428887 3.354668 2.058866 35 H 4.440672 4.961968 6.917769 2.519567 5.198909 36 H 4.843997 3.917542 5.448164 3.117914 5.130724 37 H 3.959162 4.645297 7.083527 3.839432 5.919487 38 H 5.104467 4.565612 6.333072 0.974003 2.522390 39 H 6.405292 4.495947 4.499817 2.338727 3.868815 40 H 6.943200 2.577708 2.611899 5.841536 5.033771 41 H 8.322659 5.198126 2.599302 4.765879 5.396913 42 H 5.640200 3.033647 5.779511 4.857143 2.130678 43 H 2.443736 6.806310 11.095598 6.069805 6.583474 44 H 7.886057 6.088608 6.630187 4.662637 3.130662 45 H 4.402476 8.665844 12.639416 6.957187 7.933596 46 H 4.929880 7.562067 10.212672 4.140522 6.443643 47 H 6.753667 10.860864 14.526176 8.482200 9.747068 48 H 7.128041 10.022305 12.488422 6.393484 8.596137 6 7 8 9 10 6 N 0.000000 7 N 5.265616 0.000000 8 N 7.110998 2.269457 0.000000 9 N 7.620480 11.117366 13.251660 0.000000 10 C 3.258443 2.979709 4.407240 10.469226 0.000000 11 C 2.490652 4.474089 5.842501 10.059657 1.558605 12 C 3.650162 2.431342 3.609051 10.589484 1.545860 13 C 4.682662 3.332699 4.148760 11.889665 1.530014 14 C 2.979462 5.403534 6.887210 10.050073 2.543070 15 C 1.301470 4.936440 6.486130 8.878455 2.539378 16 C 5.547098 4.152807 4.284071 12.993063 2.567589 17 C 5.492836 3.626126 4.471173 12.269745 2.549143 18 C 1.378357 6.105336 7.891957 6.862387 4.429884 19 C 6.873242 5.040308 4.731706 14.283190 3.859796 20 C 6.828025 4.602780 4.901836 13.615589 3.842241 21 C 6.165009 2.211440 1.325568 12.698271 3.517309 22 C 2.319268 6.440673 7.928520 7.763021 4.750911 23 C 7.400497 5.203817 5.004724 14.541434 4.325996 24 C 2.453433 6.920557 8.868870 5.398640 5.568544 25 C 6.577879 1.327761 1.355879 12.301022 4.070567 26 C 3.742792 8.015058 9.875479 4.835313 6.821486 27 C 2.839446 6.918815 9.041937 4.834546 5.707185 28 C 4.879574 8.951177 10.901722 3.515386 7.947117 29 C 4.223622 7.979978 10.149686 3.513290 7.009483 30 C 5.079461 8.942114 11.034747 2.592609 8.036529 31 C 6.469321 10.112073 12.233538 1.169625 9.361514 32 H 3.324510 4.946851 5.929402 10.938782 2.137615 33 H 3.094247 2.719184 4.220628 9.631903 2.162022 34 H 4.058387 3.309139 3.925014 11.183812 2.201934 35 H 2.754651 5.340452 7.088522 9.279713 2.819592 36 H 4.025829 5.498758 6.771746 11.021865 2.760555 37 H 3.189052 6.412764 7.848129 10.028842 3.495365 38 H 3.845526 2.027059 4.118106 9.895391 1.933660 39 H 5.255659 3.544916 4.823975 11.565304 2.716884 40 H 7.612471 5.855131 5.238488 15.125068 4.720990 41 H 7.561821 5.196438 5.519860 14.017009 4.713979 42 H 6.471132 3.238684 2.156027 13.251261 3.905064 43 H 3.362338 7.259649 8.646641 7.721189 5.757982 44 H 7.304491 2.101934 2.148736 12.557338 4.910815 45 H 4.100226 8.298307 9.992057 5.638788 7.063813 46 H 2.464307 6.280095 8.449585 5.652672 4.977736 47 H 5.844891 9.844609 11.727928 3.498422 8.904877 48 H 4.855801 8.231206 10.462491 3.494481 7.377852 11 12 13 14 15 11 C 0.000000 12 C 2.544285 0.000000 13 C 2.527346 2.527348 0.000000 14 C 1.525094 3.896931 3.055094 0.000000 15 C 1.501400 2.894422 3.864141 2.487822 0.000000 16 C 3.174614 3.081560 1.395230 3.825543 4.499441 17 C 3.567654 3.645108 1.397023 3.606241 4.900939 18 C 3.668430 4.457440 5.899373 4.267390 2.218843 19 C 4.456241 4.383886 2.452551 4.849020 5.839935 20 C 4.746871 4.803519 2.441513 4.668591 6.160400 21 C 4.804968 2.532683 3.416794 5.993185 5.406398 22 C 3.907393 4.482644 6.151298 4.790248 2.435651 23 C 5.080853 5.074859 2.796058 5.176503 6.529611 24 C 4.933743 5.630802 7.053729 5.298487 3.580478 25 C 5.599499 3.472887 4.028134 6.508045 6.173525 26 C 6.160211 6.701647 8.323642 6.602776 4.721432 27 C 5.230426 6.006175 7.125484 5.303869 4.133574 28 C 7.356585 7.873263 9.447496 7.666767 5.972203 29 C 6.594072 7.288238 8.405852 6.575474 5.517556 30 C 7.550896 8.138396 9.491946 7.662342 6.313038 31 C 8.922259 9.474599 10.797274 8.959290 7.719038 32 H 1.095407 2.803385 2.644520 2.150676 2.109293 33 H 2.847586 1.093765 3.457736 4.180926 2.632147 34 H 2.734617 1.090525 2.890909 4.206716 3.051967 35 H 2.163098 4.181886 3.513415 1.091149 2.748697 36 H 2.168058 4.229911 2.680668 1.092883 3.441613 37 H 2.163172 4.699454 4.005441 1.092115 2.729660 38 H 3.221443 2.432409 2.694881 3.767617 3.741556 39 H 3.752316 3.889374 2.132192 3.611575 4.918959 40 H 5.171636 5.061386 3.428148 5.633987 6.488913 41 H 5.628222 5.715130 3.426709 5.372260 7.014034 42 H 4.952347 2.867252 3.722143 6.219786 5.551381 43 H 4.942717 5.333586 7.143971 5.841794 3.496287 44 H 6.458189 4.455829 4.823063 7.236071 7.026641 45 H 6.336248 6.789479 8.553376 6.934235 4.841454 46 H 4.587354 5.484147 6.316035 4.508937 3.736546 47 H 8.292838 8.736322 10.415016 8.656200 6.865463 48 H 7.065068 7.784218 8.689138 6.883338 6.154404 16 17 18 19 20 16 C 0.000000 17 C 2.371363 0.000000 18 C 6.653876 6.794636 0.000000 19 C 1.385041 2.785761 8.013396 0.000000 20 C 2.757878 1.391001 8.134100 2.427545 0.000000 21 C 3.427424 4.128315 6.912579 4.140243 4.746251 22 C 6.644316 7.246164 1.376611 8.005476 8.523989 23 C 2.366199 2.385705 8.644607 1.387334 1.386724 24 C 7.940242 7.791003 1.463865 9.288052 9.159189 25 C 4.590532 4.129494 7.400589 5.183772 4.767050 26 C 9.129438 9.128843 2.503021 10.495819 10.497383 27 C 8.188694 7.625184 2.482805 9.479492 8.986726 28 C 10.341259 10.142787 3.772157 11.697705 11.520958 29 C 9.517272 8.806789 3.759643 10.790886 10.156410 30 C 10.523815 10.006350 4.269801 11.840328 11.374206 31 C 11.872948 11.231637 5.692776 13.174453 12.588361 32 H 2.768081 3.863261 4.306538 4.000660 4.836795 33 H 4.137473 4.466924 3.686815 5.460771 5.719399 34 H 2.951933 4.193953 4.720225 4.235570 5.195934 35 H 4.545647 3.797839 4.085434 5.565331 4.954187 36 H 3.355703 2.982834 5.334766 4.142708 3.831320 37 H 4.556588 4.611815 4.286158 5.523973 5.566272 38 H 3.978446 2.853810 4.937775 5.025725 4.166952 39 H 3.353119 1.084678 6.573769 3.870406 2.147784 40 H 2.153511 3.868480 8.675707 1.082776 3.413210 41 H 3.841510 2.165288 8.895123 3.402477 1.083725 42 H 3.337069 4.625224 7.150146 3.980863 5.129061 43 H 7.555906 8.276671 2.221304 8.908432 9.542897 44 H 5.471651 4.659455 8.133065 5.941807 5.181796 45 H 9.217733 9.487294 2.733077 10.591734 10.834819 46 H 7.455875 6.697560 2.675823 8.696283 8.040366 47 H 11.256991 11.158620 4.647030 12.624451 12.537590 48 H 9.884835 8.923481 4.629312 11.100560 10.234585 21 22 23 24 25 21 C 0.000000 22 C 6.823459 0.000000 23 C 4.728812 8.830101 0.000000 24 C 8.009971 2.531202 9.806759 0.000000 25 C 2.088240 7.657374 5.238442 8.220888 0.000000 26 C 8.999068 3.008569 11.092153 1.404792 9.277706 27 C 8.326927 3.777630 9.805363 1.404365 8.218768 28 C 10.115872 4.391140 12.210602 2.426425 10.199017 29 C 9.520716 4.953739 11.048935 2.427008 9.241806 30 C 10.360536 5.208079 12.199187 2.806031 10.189340 31 C 11.630477 6.606536 13.473950 4.229016 11.324031 32 H 4.781672 4.218644 4.864467 5.680523 5.934246 33 H 3.258825 3.772198 6.108211 4.756156 3.891744 34 H 2.650779 4.432417 5.184658 6.028216 4.135648 35 H 6.318903 4.898417 5.705634 4.869975 6.505462 36 H 5.965678 5.808308 4.314181 6.366410 6.455318 37 H 6.874986 4.710969 5.943966 5.300353 7.532573 38 H 3.735428 5.593186 5.067102 5.682400 3.219052 39 H 4.603692 7.215350 3.372976 7.403258 4.176324 40 H 4.613854 8.521059 2.163047 10.011551 5.900189 41 H 5.565292 9.391420 2.145198 9.822799 5.255618 42 H 1.081210 6.865184 4.828730 8.356243 3.149137 43 H 7.534895 1.080769 9.796279 2.936864 8.431737 44 H 3.132768 8.499049 5.785840 8.827115 1.080938 45 H 9.036512 2.701359 11.308680 2.164456 9.527152 46 H 7.781866 4.051813 8.922491 2.148592 7.580619 47 H 10.928679 5.047261 13.189175 3.409665 11.066194 48 H 9.935146 5.899116 11.227197 3.410674 9.458065 26 27 28 29 30 26 C 0.000000 27 C 2.415580 0.000000 28 C 1.383369 2.789637 0.000000 29 C 2.790028 1.384415 2.429234 0.000000 30 C 2.413239 2.412867 1.405122 1.403824 0.000000 31 C 3.713789 3.714007 2.450692 2.450041 1.422985 32 H 6.797520 6.144044 8.066646 7.522019 8.391521 33 H 5.762384 5.184629 6.902143 6.426151 7.197583 34 H 6.991234 6.601571 8.250585 7.922426 8.670891 35 H 6.238111 4.615418 7.169623 5.805245 6.991369 36 H 7.684537 6.302510 8.735079 7.541480 8.679768 37 H 6.509697 5.410229 7.578908 6.653498 7.648587 38 H 6.955790 5.462816 7.854627 6.562393 7.689318 39 H 8.771007 7.061972 9.679026 8.153996 9.411212 40 H 11.161529 10.307100 12.410249 11.644408 12.639905 41 H 11.188426 9.516879 12.138702 10.609563 11.882267 42 H 9.283874 8.818717 10.476347 10.065357 10.840694 43 H 2.891365 4.316875 4.223862 5.308760 5.277446 44 H 9.885745 8.689955 10.708216 9.609968 10.587589 45 H 1.085301 3.404934 2.130622 3.875275 3.391019 46 H 3.394969 1.084359 3.873930 2.145354 3.398868 47 H 2.145854 3.874308 1.084682 3.411660 2.160374 48 H 3.874897 2.147549 3.411764 1.084883 2.158911 31 32 33 34 35 31 C 0.000000 32 H 9.786915 0.000000 33 H 8.522293 3.310028 0.000000 34 H 10.045236 2.569475 1.776419 0.000000 35 H 8.225647 3.060768 4.281400 4.717073 0.000000 36 H 9.950448 2.496920 4.737811 4.517568 1.773025 37 H 8.940856 2.485494 4.905339 4.843927 1.770608 38 H 8.874843 4.030346 2.563852 3.491865 3.465551 39 H 10.569847 4.316194 4.499819 4.646946 3.480229 40 H 13.999445 4.532262 6.142237 4.707565 6.445961 41 H 13.034122 5.813408 6.567095 6.197827 5.509208 42 H 12.154626 4.692130 3.652392 2.545887 6.706041 43 H 6.604250 5.155034 4.579861 5.186129 5.963868 44 H 11.638965 6.875245 4.779927 5.187468 7.117517 45 H 4.579199 6.821742 5.866037 6.917923 6.728714 46 H 4.592463 5.584640 4.785576 6.173037 3.707321 47 H 2.674492 8.941547 7.743669 9.047913 8.205492 48 H 2.673297 8.056322 6.979417 8.511945 5.995780 36 37 38 39 40 36 H 0.000000 37 H 1.770664 0.000000 38 H 3.966237 4.804191 0.000000 39 H 3.134706 4.667024 2.377632 0.000000 40 H 4.954256 6.184427 6.003189 4.953100 0.000000 41 H 4.499467 6.264991 4.717596 2.498432 4.300735 42 H 6.180863 6.993262 4.547992 5.266279 4.218146 43 H 6.854947 5.693605 6.565531 8.265704 9.358005 44 H 7.146152 8.292936 3.740509 4.543728 6.687569 45 H 8.016915 6.780234 7.404356 9.241381 11.170367 46 H 5.441379 4.735839 4.647329 6.080568 9.573861 47 H 9.734528 8.522072 8.849590 10.721599 13.299561 48 H 7.766824 7.020277 6.729002 8.169053 12.009148 41 42 43 44 45 41 H 0.000000 42 H 6.037721 0.000000 43 H 10.429207 7.510050 0.000000 44 H 5.467807 4.165570 9.275420 0.000000 45 H 11.599934 9.205873 2.214079 10.210721 0.000000 46 H 8.521016 8.327827 4.799021 8.025659 4.298337 47 H 13.178332 11.246209 4.666860 11.581990 2.454135 48 H 10.582728 10.559457 6.333961 9.724435 4.960123 46 47 48 46 H 0.000000 47 H 4.958610 0.000000 48 H 2.478197 4.307130 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): 0.2932240 0.0606879 0.0593594 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 3101.3454782191 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.000279 -0.003968 0.000234 Rot= 1.000000 0.000001 -0.000008 -0.000143 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3426 3129. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1636 1472. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28941142 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000247708 -0.000029197 -0.000101983 2 9 0.000187958 0.000000277 0.000034502 3 9 0.000128914 0.000015550 0.000056480 4 8 0.000030081 -0.000148662 0.000033923 5 7 -0.000093962 -0.000173918 -0.000011713 6 7 0.000066390 -0.000019892 0.000225618 7 7 -0.000012645 0.000118833 0.000218459 8 7 0.000171203 -0.000189957 -0.000133266 9 7 -0.000273939 -0.000078975 0.000197667 10 6 0.000103230 -0.000182781 -0.000057198 11 6 0.000043936 0.000208210 -0.000310511 12 6 -0.000091031 0.000133781 -0.000188137 13 6 0.000067600 0.000030906 -0.000207345 14 6 0.000034096 0.000139427 -0.000030143 15 6 0.000287675 -0.000171783 0.000109712 16 6 0.000065045 0.000054844 0.000072902 17 6 0.000165830 -0.000054506 0.000246929 18 6 -0.000132819 0.000104655 -0.000203580 19 6 -0.000014316 0.000030309 -0.000145976 20 6 -0.000087947 -0.000068884 0.000092070 21 6 0.000212724 0.000438281 -0.000139044 22 6 0.000078710 -0.000042667 0.000031168 23 6 -0.000170975 0.000012496 -0.000123987 24 6 0.000098174 0.000008445 -0.000128060 25 6 -0.000308247 -0.000022773 0.000131822 26 6 -0.000122844 0.000070704 -0.000309247 27 6 -0.000139992 -0.000118177 0.000253261 28 6 -0.000282425 -0.000018399 -0.000283694 29 6 0.000140560 -0.000030559 0.000411674 30 6 0.000034390 -0.000017458 0.000125425 31 6 0.000547982 0.000166216 -0.000383580 32 1 -0.000126002 -0.000130956 0.000161295 33 1 0.000014828 -0.000057659 -0.000021010 34 1 -0.000129245 -0.000076629 0.000116142 35 1 -0.000064942 0.000033170 0.000152186 36 1 -0.000137500 0.000029336 -0.000028792 37 1 0.000016969 -0.000040845 0.000009835 38 1 0.000012491 0.000091117 -0.000032133 39 1 0.000097294 -0.000011851 0.000009156 40 1 0.000004746 0.000004089 -0.000030251 41 1 -0.000010108 0.000008174 0.000050270 42 1 -0.000098150 -0.000054970 0.000048779 43 1 0.000007458 -0.000013591 -0.000032797 44 1 -0.000030116 0.000049801 -0.000000722 45 1 -0.000052919 -0.000015968 0.000124767 46 1 -0.000154523 -0.000017594 0.000051395 47 1 0.000087676 0.000025246 -0.000068093 48 1 0.000076394 0.000014781 0.000005819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547982 RMS 0.000142870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432487 RMS 0.000117152 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= -5.65D-05 DEPred=-7.48D-05 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 8.16D-02 DXNew= 5.0454D-01 2.4491D-01 Trust test= 7.55D-01 RLast= 8.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00248 0.00285 0.00441 0.00729 0.00754 Eigenvalues --- 0.01034 0.01177 0.01264 0.01448 0.01608 Eigenvalues --- 0.01674 0.01710 0.01758 0.01800 0.01802 Eigenvalues --- 0.01954 0.02044 0.02045 0.02121 0.02128 Eigenvalues --- 0.02145 0.02155 0.02171 0.02173 0.02188 Eigenvalues --- 0.02208 0.02215 0.02229 0.02235 0.02251 Eigenvalues --- 0.02258 0.02267 0.02274 0.02346 0.02430 Eigenvalues --- 0.02465 0.02522 0.02549 0.03854 0.04582 Eigenvalues --- 0.04886 0.05368 0.05531 0.05638 0.05679 Eigenvalues --- 0.05921 0.06581 0.07139 0.09253 0.12644 Eigenvalues --- 0.14877 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16022 0.16089 0.16911 Eigenvalues --- 0.17048 0.18458 0.19607 0.21934 0.22147 Eigenvalues --- 0.22343 0.22692 0.23282 0.23634 0.23888 Eigenvalues --- 0.24072 0.24211 0.24734 0.24808 0.24870 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25181 Eigenvalues --- 0.25841 0.26448 0.28193 0.28753 0.29332 Eigenvalues --- 0.29949 0.31818 0.32596 0.33404 0.34166 Eigenvalues --- 0.34325 0.34487 0.34548 0.34804 0.35045 Eigenvalues --- 0.35245 0.35354 0.35379 0.35419 0.35431 Eigenvalues --- 0.35542 0.35661 0.35790 0.35896 0.35959 Eigenvalues --- 0.36465 0.38663 0.41397 0.41768 0.42227 Eigenvalues --- 0.42876 0.42972 0.44013 0.45130 0.45274 Eigenvalues --- 0.46495 0.46678 0.46921 0.47057 0.47241 Eigenvalues --- 0.47596 0.47980 0.48340 0.48808 0.50904 Eigenvalues --- 0.52165 0.52694 0.54326 0.55648 0.58243 Eigenvalues --- 0.60732 0.64058 1.22208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.10730630D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57962 0.32000 0.15372 -0.05335 Iteration 1 RMS(Cart)= 0.01612230 RMS(Int)= 0.00002528 Iteration 2 RMS(Cart)= 0.00007844 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31887 -0.00014 0.00041 -0.00099 -0.00058 3.31829 R2 3.23151 0.00021 0.00004 0.00040 0.00044 3.23195 R3 2.56435 0.00009 0.00012 -0.00007 0.00005 2.56440 R4 2.54035 -0.00014 -0.00020 0.00014 -0.00006 2.54030 R5 2.66839 -0.00000 0.00027 -0.00036 -0.00008 2.66830 R6 1.84060 0.00009 0.00003 0.00005 0.00008 1.84068 R7 2.57218 -0.00001 0.00061 -0.00088 -0.00027 2.57191 R8 2.73795 0.00022 -0.00012 0.00055 0.00042 2.73837 R9 2.54288 -0.00001 -0.00024 0.00030 0.00006 2.54294 R10 2.45942 -0.00021 -0.00006 -0.00014 -0.00020 2.45922 R11 2.60472 -0.00033 0.00034 -0.00099 -0.00065 2.60407 R12 2.50911 0.00012 -0.00018 0.00040 0.00022 2.50933 R13 2.50496 -0.00019 0.00042 -0.00082 -0.00040 2.50456 R14 2.56224 -0.00031 0.00024 -0.00074 -0.00050 2.56174 R15 2.21027 -0.00034 0.00004 -0.00026 -0.00022 2.21006 R16 2.94534 -0.00015 0.00112 -0.00206 -0.00093 2.94440 R17 2.92125 0.00008 0.00031 -0.00017 0.00014 2.92139 R18 2.89131 -0.00043 -0.00007 -0.00098 -0.00104 2.89026 R19 2.88201 -0.00020 0.00013 -0.00068 -0.00055 2.88146 R20 2.83723 0.00001 0.00023 -0.00030 -0.00007 2.83716 R21 2.07002 0.00024 -0.00012 0.00074 0.00062 2.07064 R22 2.06692 -0.00000 -0.00004 0.00004 0.00000 2.06692 R23 2.06079 0.00017 -0.00006 0.00039 0.00032 2.06112 R24 2.63660 -0.00019 -0.00026 0.00008 -0.00017 2.63643 R25 2.63999 -0.00035 0.00025 -0.00094 -0.00069 2.63930 R26 2.06197 -0.00013 -0.00008 -0.00017 -0.00025 2.06172 R27 2.06525 0.00013 0.00001 0.00027 0.00028 2.06553 R28 2.06380 0.00005 -0.00005 0.00018 0.00012 2.06392 R29 2.61735 0.00006 -0.00012 0.00028 0.00016 2.61751 R30 2.62861 0.00010 -0.00010 0.00029 0.00020 2.62881 R31 2.04974 0.00005 -0.00003 0.00016 0.00013 2.04988 R32 2.60142 0.00007 -0.00017 0.00036 0.00020 2.60161 R33 2.76630 -0.00004 0.00016 -0.00030 -0.00014 2.76616 R34 2.62168 -0.00003 0.00020 -0.00032 -0.00012 2.62156 R35 2.04615 -0.00002 0.00004 -0.00011 -0.00007 2.04608 R36 2.62053 -0.00007 0.00019 -0.00038 -0.00019 2.62034 R37 2.04794 -0.00004 0.00009 -0.00022 -0.00013 2.04781 R38 2.04319 0.00010 0.00004 0.00014 0.00017 2.04337 R39 2.04236 -0.00002 0.00008 -0.00015 -0.00008 2.04228 R40 2.65467 -0.00022 0.00009 -0.00048 -0.00038 2.65429 R41 2.65386 -0.00038 0.00054 -0.00138 -0.00085 2.65302 R42 2.04268 0.00004 0.00015 -0.00013 0.00002 2.04270 R43 2.61419 0.00010 -0.00020 0.00043 0.00023 2.61442 R44 2.05092 0.00013 -0.00004 0.00031 0.00027 2.05120 R45 2.61617 0.00020 -0.00027 0.00071 0.00043 2.61660 R46 2.04914 0.00010 -0.00016 0.00043 0.00027 2.04941 R47 2.65530 -0.00026 0.00029 -0.00083 -0.00054 2.65475 R48 2.04975 0.00003 0.00002 0.00003 0.00005 2.04980 R49 2.65284 -0.00017 0.00012 -0.00043 -0.00032 2.65253 R50 2.05013 0.00000 0.00009 -0.00012 -0.00004 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Maximum Force 0.000432 0.000002 NO RMS Force 0.000117 0.000001 NO Maximum Displacement 0.062315 0.000006 NO RMS Displacement 0.016124 0.000004 NO Predicted change in Energy=-1.051347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.449072 2.600597 2 9 0 -3.561694 -1.056296 1.717780 3 9 0 -6.944653 -0.998730 -1.526315 4 8 0 -0.803088 0.385143 -1.195039 5 7 0 -2.256894 2.000827 0.853667 6 7 0 1.599743 -1.023822 0.203560 7 7 0 -2.032516 2.784687 -0.236072 8 7 0 -3.932859 3.421436 0.829492 9 7 0 8.786820 0.600888 -1.739944 10 6 0 -1.522641 -0.149191 -0.103943 11 6 0 -0.843193 -1.502367 0.263445 12 6 0 -1.428817 0.834381 1.085045 13 6 0 -2.984125 -0.391085 -0.484472 14 6 0 -0.763773 -2.421963 -0.950252 15 6 0 0.517309 -1.307806 0.867817 16 6 0 -3.938230 -0.830292 0.433781 17 6 0 -3.436351 -0.166552 -1.786673 18 6 0 2.690454 -0.894166 1.035703 19 6 0 -5.270341 -1.041840 0.118664 20 6 0 -4.762539 -0.365530 -2.156552 21 6 0 -3.394911 2.386771 1.459295 22 6 0 2.419999 -1.087501 2.371674 23 6 0 -5.657831 -0.801192 -1.191472 24 6 0 3.997403 -0.575847 0.458437 25 6 0 -3.067081 3.616117 -0.195308 26 6 0 5.149676 -0.480366 1.255946 27 6 0 4.116939 -0.359130 -0.923491 28 6 0 6.379035 -0.178030 0.697988 29 6 0 5.341772 -0.056619 -1.494027 30 6 0 6.485835 0.036977 -0.686183 31 6 0 7.748135 0.346955 -1.266225 32 1 0 -1.481769 -1.964301 1.024674 33 1 0 -0.388987 1.155362 1.194821 34 1 0 -1.757864 0.379955 2.020375 35 1 0 -0.122471 -1.985091 -1.717186 36 1 0 -1.756448 -2.584298 -1.377991 37 1 0 -0.350076 -3.392142 -0.666588 38 1 0 -1.058049 1.322309 -1.269064 39 1 0 -2.714579 0.168963 -2.523664 40 1 0 -5.974814 -1.379056 0.868549 41 1 0 -5.101616 -0.188889 -3.170522 42 1 0 -3.775241 1.896821 2.345022 43 1 0 3.094439 -1.042742 3.214943 44 1 0 -3.188488 4.395281 -0.934644 45 1 0 5.087547 -0.647282 2.326681 46 1 0 3.229322 -0.432176 -1.542315 47 1 0 7.262176 -0.107738 1.323862 48 1 0 5.422802 0.109056 -2.563099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432424 0.000000 3 F 8.755543 4.687417 0.000000 4 O 4.497484 4.262883 6.304257 0.000000 5 N 4.907153 3.434414 6.052829 2.986835 0.000000 6 N 2.573884 5.379066 8.717786 3.116867 4.944167 7 N 5.813142 4.572644 6.333093 2.861629 1.360997 8 N 6.994309 4.580055 5.844535 4.807626 2.197174 9 N 9.349128 12.930117 15.814033 9.607799 11.430235 10 C 3.772737 2.880842 5.669486 1.412006 2.465507 11 C 2.837006 3.115176 6.378456 2.385682 3.823517 12 C 3.509995 2.919620 6.372123 2.406686 1.449084 13 C 4.968541 2.371921 4.140103 2.421643 2.835617 14 C 3.986167 4.100220 6.368729 2.818033 5.004459 15 C 1.755962 4.174202 7.842721 2.977398 4.317807 16 C 5.214419 1.357022 3.592899 3.736235 3.319403 17 C 6.207820 3.617810 3.615036 2.754718 3.613869 18 C 2.543136 6.291333 9.970464 4.337935 5.735013 19 C 6.537633 2.340268 2.347581 4.870158 4.344987 20 C 7.372150 4.114564 2.357914 4.143099 4.575950 21 C 5.771817 3.456782 5.742487 4.215394 1.345667 22 C 1.710276 6.017409 10.143910 5.027764 5.806500 23 C 7.486061 3.594804 1.344266 4.997592 4.858012 24 C 3.975605 7.678329 11.128641 5.167417 6.775816 25 C 6.939121 5.073066 6.172840 4.069929 2.089477 26 C 4.688230 8.742594 12.421049 6.495524 7.821472 27 C 4.984827 8.150077 11.096454 4.983407 7.025200 28 C 6.063220 10.031422 13.532987 7.448732 8.907914 29 C 6.297594 9.517708 12.322534 6.167970 8.214894 30 C 6.763814 10.388798 13.496537 7.314954 9.091928 31 C 8.182565 11.780732 14.756576 8.551605 10.360012 32 H 2.791604 2.372964 6.105978 3.302668 4.043798 33 H 3.176313 3.902690 7.417644 2.544827 2.078526 34 H 3.168982 2.325550 6.432928 3.354178 2.058511 35 H 4.440340 4.948728 6.895760 2.520691 5.201210 36 H 4.844709 3.895831 5.427108 3.124091 5.123877 37 H 3.961246 4.632049 7.067955 3.840880 5.918720 38 H 5.096584 4.565878 6.332891 0.974046 2.530535 39 H 6.401367 4.495410 4.500192 2.337900 3.869311 40 H 6.958322 2.578471 2.611630 5.841022 5.024616 41 H 8.324713 5.198005 2.599239 4.765437 5.392717 42 H 5.645016 3.026538 5.780712 4.863219 2.130806 43 H 2.443946 6.822447 11.102469 6.056196 6.593611 44 H 7.891614 6.074071 6.599561 4.673238 3.130389 45 H 4.405660 8.680289 12.638945 6.940317 7.945002 46 H 4.926964 7.558812 10.189749 4.129036 6.462105 47 H 6.756763 10.872492 14.517277 8.463821 9.761138 48 H 7.127044 10.020237 12.460178 6.380401 8.615731 6 7 8 9 10 6 N 0.000000 7 N 5.281223 0.000000 8 N 7.124731 2.269842 0.000000 9 N 7.620431 11.139508 13.279599 0.000000 10 C 3.257118 2.980783 4.407928 10.465377 0.000000 11 C 2.490086 4.476923 5.840401 10.058548 1.558111 12 C 3.660889 2.431768 3.609486 10.601619 1.545934 13 C 4.678204 3.324573 4.142694 11.879199 1.529461 14 C 2.978639 5.406381 6.881562 10.048635 2.541183 15 C 1.301364 4.946582 6.493935 8.878533 2.539311 16 C 5.546134 4.141078 4.270106 12.988467 2.566733 17 C 5.482534 3.617310 4.468165 12.247329 2.548366 18 C 1.378014 6.120278 7.907921 6.863314 4.427635 19 C 6.870632 5.025103 4.713275 14.274339 3.858967 20 C 6.817779 4.589677 4.893458 13.590168 3.841477 21 C 6.177021 2.211046 1.325356 12.720813 3.518553 22 C 2.318964 6.451284 7.941514 7.764823 4.749054 23 C 7.393785 5.187892 4.989029 14.522899 4.325231 24 C 2.452431 6.937971 8.888476 5.399639 5.564997 25 C 6.592980 1.327880 1.355613 12.328523 4.070773 26 C 3.742310 8.029356 9.894360 4.834593 6.817535 27 C 2.836959 6.940599 9.064484 4.836943 5.702683 28 C 4.878674 8.966847 10.922848 3.513923 7.942318 29 C 4.221382 8.002224 10.174203 3.515842 7.004361 30 C 5.078467 8.961853 11.058979 2.592863 8.031771 31 C 6.468541 10.132368 12.259286 1.169511 9.356514 32 H 3.324823 4.944257 5.920481 10.939251 2.137772 33 H 3.112313 2.720907 4.222272 9.649649 2.161901 34 H 4.067547 3.309036 3.924208 11.197285 2.201829 35 H 2.753057 5.347218 7.087676 9.277029 2.816657 36 H 4.024972 5.496015 6.758593 11.019842 2.758189 37 H 3.188713 6.416319 7.842157 10.028921 3.494024 38 H 3.838855 2.038432 4.132167 9.882491 1.933564 39 H 5.241552 3.541229 4.827675 11.536159 2.716062 40 H 7.611985 5.839406 5.216879 15.120524 4.720186 41 H 7.549156 5.183872 5.513669 13.984240 4.713231 42 H 6.481240 3.238432 2.155487 13.272972 3.906124 43 H 3.361979 7.269414 8.660380 7.723705 5.755942 44 H 7.320474 2.101973 2.148172 12.587849 4.910941 45 H 4.100512 8.309115 10.008185 5.637374 7.060496 46 H 2.460417 6.304078 8.471873 5.656153 4.972941 47 H 5.844436 9.858539 11.748543 3.494796 8.900188 48 H 4.853204 8.255653 10.488562 3.498014 7.372470 11 12 13 14 15 11 C 0.000000 12 C 2.545266 0.000000 13 C 2.525454 2.526685 0.000000 14 C 1.524803 3.897242 3.044894 0.000000 15 C 1.501361 2.902337 3.863820 2.487547 0.000000 16 C 3.171743 3.080981 1.395138 3.811318 4.502026 17 C 3.565369 3.644013 1.396657 3.595713 4.896959 18 C 3.667827 4.467516 5.896174 4.267302 2.218523 19 C 4.453390 4.383082 2.452354 4.832853 5.841991 20 C 4.744477 4.802234 2.441160 4.655557 6.157231 21 C 4.802783 2.532885 3.415181 5.987715 5.413429 22 C 3.907066 4.490259 6.152002 4.790865 2.435231 23 C 5.078304 5.073677 2.795843 5.161094 6.529141 24 C 4.932325 5.641387 7.047336 5.297296 3.579722 25 C 5.599555 3.472934 4.018478 6.506426 6.182484 26 C 6.159872 6.710762 8.318398 6.603483 4.721665 27 C 5.226731 6.017815 7.114694 5.298806 4.131115 28 C 7.355493 7.882724 9.439935 7.666266 5.972024 29 C 6.590348 7.299751 8.393547 6.570253 5.515362 30 C 7.548909 8.149528 9.481775 7.659826 6.312421 31 C 8.920247 9.485911 10.785975 8.956524 7.718628 32 H 1.095733 2.799834 2.647565 2.150652 2.109953 33 H 2.852594 1.093766 3.456337 4.187966 2.644901 34 H 2.732502 1.090696 2.893523 4.202807 3.058323 35 H 2.162258 4.184311 3.499929 1.091014 2.747776 36 H 2.167699 4.226258 2.667536 1.093031 3.441374 37 H 2.163186 4.700574 3.997214 1.092180 2.729690 38 H 3.220799 2.432566 2.694638 3.769325 3.737047 39 H 3.750121 3.888284 2.131809 3.604742 4.912036 40 H 5.168645 5.060857 3.427969 5.616996 6.492514 41 H 5.625969 5.713702 3.426298 5.360327 7.009457 42 H 4.948166 2.867408 3.723763 6.211253 5.556776 43 H 4.942423 5.340402 7.145577 5.842679 3.495834 44 H 6.458954 4.455962 4.811831 7.235627 7.036122 45 H 6.337333 6.797057 8.551029 6.937271 4.842690 46 H 4.581643 5.495948 6.302986 4.500510 3.732356 47 H 8.292555 8.745168 10.408508 8.656967 6.865957 48 H 7.060363 7.796136 8.674517 6.876121 6.151630 16 17 18 19 20 16 C 0.000000 17 C 2.371255 0.000000 18 C 6.656264 6.784760 0.000000 19 C 1.385124 2.785670 8.014800 0.000000 20 C 2.757774 1.391107 8.125088 2.427317 0.000000 21 C 3.419996 4.130071 6.926445 4.131574 4.745515 22 C 6.651967 7.241328 1.376715 8.013705 8.521440 23 C 2.366289 2.385792 8.640765 1.387270 1.386624 24 C 7.939750 7.776165 1.463789 9.285670 9.144342 25 C 4.574408 4.120363 7.416687 5.162315 4.751270 26 C 9.131727 9.114597 2.503499 10.496924 10.483813 27 C 8.182294 7.604891 2.481847 9.469593 8.964687 28 C 10.341239 10.124993 3.772603 11.695715 11.502966 29 C 9.509651 8.783688 3.759057 10.779071 10.130719 30 C 10.519868 9.985103 4.270461 11.832975 11.351208 31 C 11.867901 11.208358 5.693803 13.165386 12.562535 32 H 2.769356 3.867294 4.307291 4.003131 4.841458 33 H 4.137527 4.463540 3.702545 5.460167 5.716010 34 H 2.955668 4.196380 4.730803 4.239752 5.199090 35 H 4.529927 3.780703 4.084245 5.546227 4.934193 36 H 3.334551 2.972304 5.334548 4.119053 3.816501 37 H 4.544088 4.602620 4.287482 5.509042 5.554296 38 H 3.978545 2.853235 4.927067 5.025773 4.166496 39 H 3.352956 1.084749 6.558485 3.870382 2.148160 40 H 2.153564 3.868354 8.680434 1.082740 3.412929 41 H 3.841337 2.165328 8.882911 3.402167 1.083656 42 H 3.334149 4.630686 7.163040 3.978407 5.133922 43 H 7.565609 8.272550 2.221343 8.919444 9.541681 44 H 5.453561 4.647334 8.149999 5.916575 5.161010 45 H 9.223948 9.476688 2.733794 10.597964 10.826032 46 H 7.445620 6.675437 2.673947 8.681866 8.015708 47 H 11.258926 11.141695 4.647810 12.624936 12.520923 48 H 9.873834 8.897381 4.628559 11.084210 10.204493 21 22 23 24 25 21 C 0.000000 22 C 6.834924 0.000000 23 C 4.723397 8.833421 0.000000 24 C 8.026527 2.531891 9.797781 0.000000 25 C 2.087217 7.669516 5.216986 8.240563 0.000000 26 C 9.015087 3.010747 11.085801 1.404589 9.295290 27 C 8.345390 3.777333 9.788430 1.403916 8.242754 28 C 10.133500 4.393442 12.200186 2.426482 10.218740 29 C 9.540540 4.954101 11.028925 2.426734 9.267388 30 C 10.380450 5.210179 12.183040 2.806778 10.213198 31 C 11.651472 6.609161 13.455250 4.230132 11.349150 32 H 4.772927 4.219832 4.868636 5.680647 5.928122 33 H 3.259124 3.782304 6.105998 4.772815 3.893579 34 H 2.649914 4.442002 5.188527 6.039562 4.134737 35 H 6.317600 4.897815 5.684910 4.867511 6.508485 36 H 5.953678 5.808881 4.293605 6.364993 6.446832 37 H 6.869224 4.713356 5.929653 5.300733 7.531263 38 H 3.746725 5.582023 5.066880 5.669643 3.232758 39 H 4.609283 7.204647 3.373227 7.382302 4.174731 40 H 4.602862 8.533304 2.162890 10.012914 5.876943 41 H 5.566154 9.386061 2.144977 9.803634 5.241117 42 H 1.081302 6.876619 4.830135 8.371815 3.148133 43 H 7.546888 1.080729 9.801891 2.937969 8.443880 44 H 3.131719 8.511626 5.759075 8.848154 1.080951 45 H 9.050410 2.704002 11.307707 2.164221 9.541224 46 H 7.799781 4.050157 8.901727 2.147929 7.605774 47 H 10.945977 5.050200 13.180833 3.409813 11.084607 48 H 9.955888 5.899200 11.202247 3.410357 9.485991 26 27 28 29 30 26 C 0.000000 27 C 2.414786 0.000000 28 C 1.383492 2.789098 0.000000 29 C 2.789053 1.384645 2.428082 0.000000 30 C 2.413469 2.413480 1.404836 1.403657 0.000000 31 C 3.714539 3.715052 2.451159 2.450581 1.423354 32 H 6.799383 6.141453 8.067821 7.519562 8.391356 33 H 5.775477 5.204258 6.915989 6.445185 7.214717 34 H 7.002758 6.612557 8.262517 7.933881 8.683414 35 H 6.236925 4.609370 7.167155 5.798858 6.987233 36 H 7.684965 6.297191 8.734180 7.535738 8.676687 37 H 6.513205 5.405496 7.581129 6.648872 7.647805 38 H 6.939824 5.452262 7.837763 6.550554 7.674764 39 H 8.749491 7.036269 9.653666 8.125013 9.383037 40 H 11.167452 10.300249 12.413265 11.635967 12.636855 41 H 11.169940 9.489989 12.114902 10.577925 11.852931 42 H 9.300067 8.835100 10.494144 10.083361 10.859876 43 H 2.894466 4.317345 4.227453 5.310117 5.280733 44 H 9.904322 8.716296 10.729313 9.638344 10.613627 45 H 1.085447 3.404222 2.130911 3.874445 3.391279 46 H 3.394164 1.084502 3.873531 2.146118 3.399698 47 H 2.146187 3.873797 1.084710 3.410434 2.159613 48 H 3.873903 2.147741 3.410497 1.084864 2.158252 31 32 33 34 35 31 C 0.000000 32 H 9.786790 0.000000 33 H 8.539499 3.309897 0.000000 34 H 10.058174 2.561871 1.776688 0.000000 35 H 8.221207 3.060378 4.291067 4.715646 0.000000 36 H 9.946951 2.496526 4.740713 4.509511 1.773128 37 H 8.939879 2.485925 4.913873 4.840491 1.770693 38 H 8.860034 4.030208 2.558563 3.492590 3.466268 39 H 10.539508 4.319876 4.495386 4.648453 3.465455 40 H 13.994846 4.533689 6.142572 4.712057 6.426758 41 H 13.001138 5.818509 6.562934 6.200780 5.489118 42 H 12.175032 4.680982 3.652320 2.544816 6.701753 43 H 6.608254 5.156378 4.587681 5.195759 5.963424 44 H 11.666560 6.869942 4.782144 5.186682 7.121937 45 H 4.579980 6.825370 5.875633 6.928831 6.729552 46 H 4.593795 5.579535 4.806698 6.182584 3.698194 47 H 2.674220 8.943875 7.755796 9.060027 8.203988 48 H 2.673136 8.052579 6.999544 8.523121 5.987576 36 37 38 39 40 36 H 0.000000 37 H 1.771041 0.000000 38 H 3.970038 4.805232 0.000000 39 H 3.132256 4.660587 2.376620 0.000000 40 H 4.928911 6.168211 6.003445 4.953040 0.000000 41 H 4.487907 6.253611 4.716959 2.498885 4.300357 42 H 6.165774 6.983887 4.557940 5.273955 4.213011 43 H 6.855839 5.696547 6.553087 8.254970 9.373901 44 H 7.138755 8.292912 3.754167 4.539972 6.660187 45 H 8.019781 6.786874 7.387626 9.223084 11.182015 46 H 5.432911 4.726562 4.640520 6.054285 9.561640 47 H 9.734933 8.526170 8.831446 10.696526 13.305692 48 H 7.758883 7.012935 6.719221 8.137697 11.995680 41 42 43 44 45 41 H 0.000000 42 H 6.044061 0.000000 43 H 10.424900 7.522653 0.000000 44 H 5.447369 4.164468 9.287968 0.000000 45 H 11.586562 9.220727 2.217629 10.225284 0.000000 46 H 8.492042 8.342632 4.798176 8.053688 4.297488 47 H 13.155585 11.264351 4.671236 11.601483 2.454743 48 H 10.546142 10.577795 6.335115 9.755916 4.959274 46 47 48 46 H 0.000000 47 H 4.958240 0.000000 48 H 2.479171 4.305666 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): 0.2928381 0.0606536 0.0594161 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 3101.7202246995 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= 0.000640 -0.000036 -0.001726 Rot= 1.000000 -0.000189 0.000066 0.000015 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1821. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2290 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1634 1470. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28941523 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000067949 0.000034959 -0.000075468 2 9 0.000081328 0.000145506 0.000053768 3 9 0.000098292 0.000032136 0.000042336 4 8 -0.000038100 0.000350917 -0.000031691 5 7 0.000103813 0.000044413 0.000143336 6 7 -0.000064596 -0.000029937 0.000151200 7 7 -0.000118459 -0.000099279 -0.000028340 8 7 0.000347815 -0.000188776 -0.000045301 9 7 -0.000161170 -0.000006659 -0.000071071 10 6 0.000059891 -0.000064429 0.000029650 11 6 0.000025568 -0.000051266 -0.000052927 12 6 -0.000139734 0.000029716 0.000027732 13 6 -0.000074955 -0.000029124 -0.000060544 14 6 0.000002929 -0.000086335 -0.000085348 15 6 -0.000030048 0.000083312 0.000046243 16 6 -0.000025039 -0.000028839 0.000005704 17 6 -0.000029218 0.000049248 -0.000000808 18 6 -0.000076349 0.000005666 0.000014106 19 6 0.000085978 0.000024213 0.000033664 20 6 0.000005363 -0.000027277 0.000043134 21 6 -0.000127647 -0.000154656 0.000153425 22 6 0.000116865 -0.000007607 -0.000001984 23 6 -0.000133896 -0.000022993 -0.000117983 24 6 0.000091817 -0.000014124 0.000047052 25 6 -0.000010154 0.000288360 -0.000241788 26 6 0.000030742 0.000044010 -0.000073653 27 6 0.000021727 -0.000012630 -0.000167521 28 6 -0.000096474 -0.000027610 0.000026354 29 6 -0.000051847 -0.000023863 0.000156494 30 6 -0.000083574 0.000026080 -0.000205037 31 6 0.000264894 0.000002621 0.000205163 32 1 -0.000001489 -0.000019195 0.000003647 33 1 0.000040611 -0.000048505 0.000025821 34 1 -0.000079633 -0.000081246 0.000061121 35 1 -0.000003858 0.000018641 0.000021380 36 1 0.000025247 -0.000016831 0.000004423 37 1 0.000014286 0.000001408 -0.000024243 38 1 -0.000050650 -0.000100762 -0.000057911 39 1 0.000018146 -0.000005403 0.000022169 40 1 -0.000012897 -0.000006386 -0.000007869 41 1 -0.000012090 0.000003731 -0.000005803 42 1 -0.000023807 -0.000070323 0.000020329 43 1 0.000039971 -0.000028592 -0.000000209 44 1 0.000004886 0.000044658 -0.000032249 45 1 -0.000014850 0.000006074 0.000047814 46 1 0.000009691 0.000008692 0.000022820 47 1 0.000030012 0.000000659 0.000015220 48 1 0.000008610 0.000007628 -0.000036356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350917 RMS 0.000087720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323903 RMS 0.000072068 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= -3.81D-06 DEPred=-1.05D-05 R= 3.63D-01 Trust test= 3.63D-01 RLast= 4.24D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00252 0.00431 0.00439 0.00685 0.00774 Eigenvalues --- 0.00926 0.01128 0.01258 0.01462 0.01603 Eigenvalues --- 0.01675 0.01708 0.01759 0.01801 0.01940 Eigenvalues --- 0.01978 0.02044 0.02045 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02172 0.02175 0.02191 Eigenvalues --- 0.02208 0.02215 0.02230 0.02237 0.02257 Eigenvalues --- 0.02261 0.02272 0.02313 0.02372 0.02443 Eigenvalues --- 0.02478 0.02521 0.02861 0.03843 0.04733 Eigenvalues --- 0.04938 0.05384 0.05538 0.05635 0.05679 Eigenvalues --- 0.05919 0.06594 0.07461 0.09273 0.12679 Eigenvalues --- 0.14935 0.15771 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16012 0.16039 0.16783 Eigenvalues --- 0.17294 0.18731 0.19606 0.21797 0.21950 Eigenvalues --- 0.22345 0.22614 0.22797 0.23418 0.23658 Eigenvalues --- 0.24063 0.24197 0.24611 0.24803 0.24864 Eigenvalues --- 0.24980 0.24999 0.25000 0.25000 0.25383 Eigenvalues --- 0.26221 0.27671 0.28096 0.28785 0.29421 Eigenvalues --- 0.30240 0.32066 0.32744 0.33543 0.34052 Eigenvalues --- 0.34326 0.34488 0.34543 0.34810 0.35072 Eigenvalues --- 0.35213 0.35371 0.35378 0.35415 0.35495 Eigenvalues --- 0.35547 0.35661 0.35793 0.35896 0.36108 Eigenvalues --- 0.36604 0.38911 0.41365 0.41495 0.42233 Eigenvalues --- 0.42822 0.42929 0.43719 0.44939 0.45397 Eigenvalues --- 0.46397 0.46678 0.46908 0.47030 0.47154 Eigenvalues --- 0.47557 0.48011 0.48436 0.48550 0.51172 Eigenvalues --- 0.52128 0.52733 0.54232 0.55578 0.58706 Eigenvalues --- 0.60765 0.64153 1.22001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.65506655D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99038 0.03075 -0.25074 0.05876 0.17084 Iteration 1 RMS(Cart)= 0.00606878 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31829 -0.00004 0.00100 -0.00127 -0.00027 3.31801 R2 3.23195 0.00010 0.00102 -0.00093 0.00010 3.23205 R3 2.56440 0.00005 0.00092 -0.00096 -0.00004 2.56436 R4 2.54030 -0.00011 -0.00128 0.00133 0.00005 2.54035 R5 2.66830 0.00012 -0.00136 0.00150 0.00014 2.66844 R6 1.84068 -0.00008 -0.00004 0.00002 -0.00003 1.84065 R7 2.57191 0.00015 -0.00053 0.00054 0.00001 2.57192 R8 2.73837 -0.00020 -0.00063 0.00064 0.00001 2.73838 R9 2.54294 -0.00011 0.00094 -0.00103 -0.00009 2.54285 R10 2.45922 -0.00009 -0.00107 0.00108 0.00001 2.45923 R11 2.60407 -0.00002 -0.00079 0.00068 -0.00012 2.60395 R12 2.50933 -0.00005 0.00033 -0.00031 0.00001 2.50934 R13 2.50456 0.00004 -0.00142 0.00142 0.00001 2.50457 R14 2.56174 0.00005 -0.00064 0.00059 -0.00005 2.56169 R15 2.21006 -0.00012 -0.00033 0.00028 -0.00005 2.21001 R16 2.94440 0.00008 -0.00019 -0.00001 -0.00020 2.94420 R17 2.92139 -0.00010 -0.00004 -0.00005 -0.00008 2.92131 R18 2.89026 -0.00002 -0.00012 -0.00011 -0.00023 2.89003 R19 2.88146 0.00011 -0.00020 0.00018 -0.00002 2.88144 R20 2.83716 0.00002 -0.00041 0.00043 0.00002 2.83718 R21 2.07064 0.00001 0.00068 -0.00058 0.00010 2.07074 R22 2.06692 0.00003 0.00019 -0.00018 0.00001 2.06693 R23 2.06112 0.00011 0.00021 -0.00008 0.00014 2.06125 R24 2.63643 -0.00010 -0.00026 0.00021 -0.00005 2.63638 R25 2.63930 -0.00003 -0.00033 0.00017 -0.00016 2.63913 R26 2.06172 -0.00001 -0.00016 0.00012 -0.00005 2.06167 R27 2.06553 -0.00002 0.00012 -0.00008 0.00003 2.06556 R28 2.06392 0.00000 0.00009 -0.00006 0.00002 2.06395 R29 2.61751 -0.00005 -0.00006 0.00008 0.00002 2.61753 R30 2.62881 0.00002 -0.00016 0.00023 0.00008 2.62889 R31 2.04988 -0.00001 0.00015 -0.00013 0.00002 2.04990 R32 2.60161 -0.00004 0.00005 -0.00002 0.00003 2.60165 R33 2.76616 0.00006 -0.00001 0.00002 0.00000 2.76616 R34 2.62156 0.00006 0.00012 -0.00013 -0.00002 2.62154 R35 2.04608 0.00001 -0.00001 0.00000 -0.00001 2.04607 R36 2.62034 0.00000 0.00003 -0.00008 -0.00006 2.62029 R37 2.04781 0.00001 -0.00002 -0.00001 -0.00003 2.04779 R38 2.04337 0.00005 0.00020 -0.00015 0.00006 2.04342 R39 2.04228 0.00002 -0.00001 0.00001 -0.00000 2.04228 R40 2.65429 -0.00004 -0.00060 0.00053 -0.00007 2.65422 R41 2.65302 0.00008 -0.00061 0.00048 -0.00013 2.65289 R42 2.04270 0.00006 -0.00006 0.00010 0.00004 2.04274 R43 2.61442 -0.00007 0.00015 -0.00014 0.00001 2.61443 R44 2.05120 0.00005 0.00039 -0.00033 0.00007 2.05126 R45 2.61660 -0.00005 0.00022 -0.00014 0.00007 2.61667 R46 2.04941 -0.00002 0.00022 -0.00018 0.00004 2.04945 R47 2.65475 0.00002 -0.00052 0.00042 -0.00009 2.65466 R48 2.04980 0.00003 0.00015 -0.00013 0.00002 2.04983 R49 2.65253 -0.00002 -0.00038 0.00032 -0.00006 2.65247 R50 2.05010 0.00004 0.00011 -0.00010 0.00001 2.05010 R51 2.68975 0.00004 0.00081 -0.00068 0.00013 2.68988 A1 1.55779 0.00004 -0.00075 0.00078 0.00003 1.55783 A2 1.86443 0.00001 -0.00005 -0.00004 -0.00009 1.86434 A3 2.09122 -0.00016 -0.00062 0.00051 -0.00011 2.09111 A4 1.91197 0.00008 -0.00030 0.00033 0.00003 1.91201 A5 2.26825 0.00008 0.00070 -0.00070 0.00001 2.26826 A6 1.95050 0.00010 0.00067 -0.00064 0.00003 1.95054 A7 1.77991 0.00011 -0.00091 0.00095 0.00004 1.77995 A8 1.78454 0.00032 -0.00094 0.00107 0.00013 1.78466 A9 1.86359 0.00008 -0.00018 0.00036 0.00018 1.86377 A10 1.89929 0.00003 -0.00067 0.00071 0.00004 1.89933 A11 1.93322 -0.00001 -0.00011 0.00023 0.00012 1.93334 A12 1.92275 -0.00011 0.00042 -0.00037 0.00005 1.92280 A13 1.91559 0.00010 -0.00097 0.00102 0.00004 1.91563 A14 1.92834 -0.00009 0.00146 -0.00187 -0.00041 1.92793 A15 1.93778 0.00011 -0.00095 0.00090 -0.00004 1.93774 A16 1.95793 -0.00012 -0.00065 0.00051 -0.00013 1.95779 A17 1.85022 -0.00000 0.00005 0.00006 0.00011 1.85033 A18 1.92983 0.00003 -0.00045 0.00052 0.00007 1.92991 A19 1.90613 -0.00002 0.00159 -0.00159 0.00001 1.90614 A20 1.87872 0.00001 0.00055 -0.00056 -0.00001 1.87871 A21 1.93334 -0.00018 0.00022 -0.00037 -0.00015 1.93319 A22 1.89977 0.00001 0.00031 -0.00033 -0.00002 1.89975 A23 1.87539 0.00014 0.00056 -0.00041 0.00015 1.87554 A24 1.89822 0.00005 -0.00167 0.00165 -0.00002 1.89819 A25 1.95645 -0.00001 0.00045 -0.00051 -0.00006 1.95638 A26 1.89970 -0.00001 0.00016 -0.00006 0.00010 1.89981 A27 2.14066 -0.00031 0.00107 -0.00151 -0.00045 2.14022 A28 2.11291 0.00024 -0.00099 0.00128 0.00029 2.11320 A29 2.02957 0.00007 -0.00006 0.00021 0.00015 2.02971 A30 1.92693 -0.00005 -0.00169 0.00160 -0.00010 1.92683 A31 1.93238 0.00003 0.00005 -0.00006 -0.00001 1.93237 A32 1.92700 0.00003 0.00047 -0.00039 0.00008 1.92708 A33 1.89464 0.00001 0.00045 -0.00045 0.00001 1.89465 A34 1.89191 0.00000 0.00026 -0.00027 -0.00001 1.89190 A35 1.88990 -0.00002 0.00050 -0.00047 0.00003 1.88993 A36 1.98705 -0.00006 0.00013 -0.00011 0.00002 1.98707 A37 2.11085 0.00007 0.00035 -0.00023 0.00012 2.11097 A38 2.18528 -0.00001 -0.00050 0.00035 -0.00014 2.18514 A39 2.07766 -0.00013 0.00016 -0.00034 -0.00018 2.07748 A40 2.04505 0.00013 -0.00014 0.00039 0.00025 2.04530 A41 2.16042 -0.00000 -0.00000 -0.00008 -0.00008 2.16034 A42 2.13364 -0.00005 -0.00005 -0.00004 -0.00009 2.13355 A43 2.05753 -0.00000 -0.00142 0.00148 0.00006 2.05759 A44 2.09200 0.00005 0.00147 -0.00144 0.00002 2.09202 A45 2.00126 -0.00001 -0.00031 0.00030 -0.00001 2.00125 A46 2.08176 0.00004 -0.00114 0.00103 -0.00011 2.08165 A47 2.20016 -0.00003 0.00144 -0.00132 0.00012 2.20028 A48 2.04540 -0.00001 0.00039 -0.00040 -0.00001 2.04539 A49 2.11267 0.00002 0.00019 -0.00018 0.00001 2.11268 A50 2.12511 -0.00001 -0.00058 0.00058 -0.00000 2.12511 A51 2.06623 0.00000 0.00051 -0.00050 0.00000 2.06624 A52 2.12207 0.00001 0.00036 -0.00039 -0.00002 2.12205 A53 2.09488 -0.00001 -0.00087 0.00089 0.00002 2.09490 A54 1.93188 -0.00023 0.00082 -0.00090 -0.00008 1.93180 A55 2.13668 0.00009 -0.00031 0.00044 0.00012 2.13680 A56 2.21456 0.00014 -0.00049 0.00045 -0.00004 2.21452 A57 1.92813 -0.00006 0.00025 -0.00033 -0.00008 1.92806 A58 2.10426 0.00006 0.00032 -0.00028 0.00004 2.10431 A59 2.25077 0.00001 -0.00058 0.00061 0.00003 2.25080 A60 2.06818 -0.00001 0.00028 -0.00033 -0.00005 2.06813 A61 2.08389 0.00002 0.00051 -0.00048 0.00003 2.08392 A62 2.13111 -0.00001 -0.00079 0.00081 0.00003 2.13114 A63 2.12155 -0.00006 0.00108 -0.00095 0.00013 2.12168 A64 2.09183 0.00005 -0.00103 0.00098 -0.00005 2.09178 A65 2.06980 0.00001 -0.00005 -0.00002 -0.00007 2.06973 A66 2.01626 -0.00029 0.00132 -0.00144 -0.00012 2.01614 A67 2.11511 0.00014 -0.00045 0.00054 0.00009 2.11520 A68 2.15178 0.00015 -0.00087 0.00090 0.00003 2.15181 A69 2.11161 0.00001 0.00009 -0.00004 0.00005 2.11166 A70 2.09750 -0.00001 -0.00053 0.00049 -0.00004 2.09745 A71 2.07407 0.00001 0.00044 -0.00044 -0.00001 2.07407 A72 2.11138 -0.00004 -0.00051 0.00049 -0.00003 2.11135 A73 2.07326 0.00001 -0.00116 0.00110 -0.00006 2.07320 A74 2.09855 0.00003 0.00167 -0.00159 0.00008 2.09863 A75 2.09251 0.00002 0.00055 -0.00045 0.00010 2.09261 A76 2.10009 -0.00000 0.00069 -0.00066 0.00003 2.10012 A77 2.09058 -0.00001 -0.00123 0.00110 -0.00013 2.09045 A78 2.09256 0.00003 0.00109 -0.00094 0.00016 2.09272 A79 2.10074 -0.00001 0.00017 -0.00019 -0.00003 2.10071 A80 2.08989 -0.00002 -0.00126 0.00113 -0.00013 2.08976 A81 2.08851 -0.00002 -0.00117 0.00096 -0.00020 2.08830 A82 2.09702 -0.00006 0.00031 -0.00027 0.00005 2.09707 A83 2.09765 0.00008 0.00086 -0.00070 0.00016 2.09781 A84 3.13879 0.00030 0.00046 0.00311 0.00357 3.14236 A85 3.14224 -0.00002 0.00010 -0.00029 -0.00019 3.14205 D1 0.00754 -0.00001 -0.00003 -0.00009 -0.00013 0.00741 D2 -3.13026 -0.00001 0.00244 -0.00219 0.00025 -3.13001 D3 -0.00691 0.00001 -0.00001 0.00021 0.00020 -0.00671 D4 3.14062 0.00002 0.00019 0.00005 0.00024 3.14086 D5 -2.87512 0.00002 0.00420 -0.00559 -0.00139 -2.87651 D6 -0.80007 -0.00005 0.00424 -0.00546 -0.00121 -0.80128 D7 1.32305 -0.00014 0.00555 -0.00717 -0.00162 1.32143 D8 3.00763 0.00004 -0.00061 0.00043 -0.00018 3.00746 D9 0.01416 0.00006 0.00067 -0.00037 0.00030 0.01446 D10 -1.03273 0.00001 0.00186 -0.00132 0.00054 -1.03219 D11 1.05352 -0.00003 0.00014 0.00028 0.00042 1.05394 D12 3.10807 0.00004 0.00081 -0.00019 0.00061 3.10868 D13 1.92640 -0.00002 0.00015 -0.00019 -0.00004 1.92636 D14 -2.27053 -0.00007 -0.00158 0.00141 -0.00017 -2.27070 D15 -0.21598 0.00000 -0.00091 0.00093 0.00003 -0.21596 D16 -0.02082 -0.00006 -0.00065 0.00041 -0.00024 -0.02106 D17 3.13224 -0.00005 -0.00217 0.00155 -0.00062 3.13162 D18 -2.99457 -0.00000 0.00096 -0.00065 0.00031 -2.99426 D19 0.15849 0.00000 -0.00055 0.00049 -0.00007 0.15842 D20 -0.00585 0.00001 0.00006 -0.00005 0.00002 -0.00583 D21 3.13176 0.00001 -0.00253 0.00215 -0.00038 3.13138 D22 0.00034 0.00000 -0.00008 0.00022 0.00015 0.00048 D23 3.14072 -0.00001 0.00040 -0.00047 -0.00007 3.14066 D24 -0.00349 -0.00004 -0.00054 0.00026 -0.00028 -0.00377 D25 3.12940 -0.00002 -0.00058 0.00042 -0.00017 3.12923 D26 0.01718 0.00003 0.00029 -0.00022 0.00006 0.01725 D27 -3.13651 0.00003 0.00189 -0.00142 0.00047 -3.13604 D28 -0.00838 0.00000 0.00017 -0.00003 0.00014 -0.00824 D29 -3.14107 -0.00001 0.00022 -0.00019 0.00003 -3.14104 D30 -0.95398 0.00001 0.00644 -0.00529 0.00115 -0.95283 D31 1.21512 0.00004 0.00467 -0.00355 0.00111 1.21624 D32 -3.02210 -0.00002 0.00501 -0.00392 0.00110 -3.02100 D33 -3.01370 -0.00002 0.00712 -0.00615 0.00097 -3.01273 D34 -0.84460 0.00001 0.00534 -0.00441 0.00093 -0.84367 D35 1.20137 -0.00005 0.00569 -0.00477 0.00092 1.20228 D36 1.14241 0.00010 0.00566 -0.00424 0.00142 1.14383 D37 -2.97168 0.00012 0.00389 -0.00250 0.00139 -2.97029 D38 -0.92571 0.00006 0.00423 -0.00287 0.00137 -0.92434 D39 1.28299 -0.00015 -0.00266 -0.00468 -0.00734 1.27566 D40 -0.80419 -0.00008 -0.00212 -0.00509 -0.00721 -0.81140 D41 -2.90560 -0.00009 -0.00149 -0.00580 -0.00729 -2.91289 D42 -2.96260 -0.00010 -0.00302 -0.00405 -0.00707 -2.96967 D43 1.23340 -0.00003 -0.00249 -0.00445 -0.00694 1.22646 D44 -0.86801 -0.00004 -0.00186 -0.00516 -0.00702 -0.87503 D45 -0.84310 -0.00010 -0.00301 -0.00425 -0.00725 -0.85035 D46 -2.93029 -0.00003 -0.00247 -0.00465 -0.00713 -2.93741 D47 1.25149 -0.00004 -0.00184 -0.00536 -0.00720 1.24429 D48 -3.06460 0.00017 -0.00426 0.01031 0.00605 -3.05856 D49 0.06604 0.00013 -0.00144 0.00689 0.00544 0.07148 D50 1.16510 0.00002 -0.00338 0.00910 0.00573 1.17082 D51 -1.98744 -0.00002 -0.00056 0.00568 0.00512 -1.98232 D52 -0.95864 0.00014 -0.00421 0.01012 0.00591 -0.95274 D53 2.17200 0.00010 -0.00139 0.00669 0.00530 2.17730 D54 1.11857 -0.00004 -0.00049 -0.00030 -0.00079 1.11778 D55 -0.98009 -0.00004 0.00002 -0.00075 -0.00073 -0.98082 D56 -3.07285 -0.00005 -0.00095 0.00014 -0.00081 -3.07366 D57 -1.06639 0.00002 0.00136 -0.00200 -0.00064 -1.06703 D58 3.11814 0.00002 0.00187 -0.00245 -0.00058 3.11756 D59 1.02537 0.00001 0.00091 -0.00157 -0.00066 1.02471 D60 -3.13057 0.00001 -0.00002 -0.00066 -0.00068 -3.13125 D61 1.05396 0.00001 0.00049 -0.00110 -0.00062 1.05335 D62 -1.03881 -0.00000 -0.00048 -0.00022 -0.00070 -1.03950 D63 1.78615 -0.00007 0.00045 -0.00183 -0.00138 1.78478 D64 -1.35119 -0.00007 0.00322 -0.00417 -0.00096 -1.35215 D65 -2.32353 0.00000 -0.00159 0.00012 -0.00148 -2.32500 D66 0.82231 -0.00000 0.00117 -0.00223 -0.00105 0.82126 D67 -0.24270 -0.00000 0.00042 -0.00185 -0.00143 -0.24413 D68 2.90314 -0.00001 0.00318 -0.00419 -0.00101 2.90213 D69 -0.00191 0.00007 0.00008 0.00022 0.00030 -0.00161 D70 3.12792 -0.00001 0.00135 -0.00173 -0.00037 3.12755 D71 -3.13304 0.00010 -0.00261 0.00348 0.00088 -3.13216 D72 -0.00321 0.00002 -0.00134 0.00153 0.00020 -0.00301 D73 -3.13009 0.00000 -0.00137 0.00166 0.00029 -3.12980 D74 0.01749 0.00002 -0.00146 0.00202 0.00056 0.01805 D75 0.00122 -0.00004 0.00129 -0.00157 -0.00028 0.00094 D76 -3.13438 -0.00002 0.00119 -0.00120 -0.00001 -3.13439 D77 3.13330 -0.00008 0.00167 -0.00236 -0.00069 3.13261 D78 -0.00629 -0.00006 0.00145 -0.00200 -0.00056 -0.00684 D79 0.00326 0.00000 0.00042 -0.00045 -0.00002 0.00324 D80 -3.13632 0.00002 0.00020 -0.00009 0.00011 -3.13621 D81 0.00052 0.00002 -0.00035 0.00054 0.00019 0.00071 D82 -3.14051 0.00001 -0.00055 0.00062 0.00007 -3.14044 D83 3.13601 0.00000 -0.00027 0.00018 -0.00009 3.13592 D84 -0.00502 -0.00001 -0.00047 0.00026 -0.00021 -0.00522 D85 0.00535 -0.00001 0.00005 -0.00029 -0.00024 0.00510 D86 3.14036 -0.00002 -0.00016 -0.00012 -0.00028 3.14008 D87 -3.13494 -0.00000 -0.00047 0.00045 -0.00001 -3.13496 D88 0.00007 -0.00001 -0.00067 0.00062 -0.00005 0.00002 D89 -3.10086 -0.00004 0.00166 -0.00377 -0.00211 -3.10297 D90 0.04011 -0.00004 0.00198 -0.00399 -0.00202 0.03809 D91 0.03938 -0.00005 0.00220 -0.00454 -0.00234 0.03703 D92 -3.10284 -0.00005 0.00251 -0.00477 -0.00226 -3.10510 D93 3.14100 0.00001 -0.00026 0.00035 0.00009 3.14110 D94 -0.00131 -0.00002 0.00061 -0.00070 -0.00009 -0.00139 D95 -0.00261 -0.00000 -0.00003 -0.00001 -0.00004 -0.00265 D96 3.13826 -0.00003 0.00084 -0.00106 -0.00022 3.13804 D97 3.14038 -0.00002 0.00023 -0.00041 -0.00017 3.14020 D98 -0.00049 0.00001 -0.00065 0.00065 0.00001 -0.00048 D99 -0.00177 -0.00001 0.00043 -0.00049 -0.00006 -0.00183 D100 3.14055 0.00002 -0.00045 0.00057 0.00012 3.14067 D101 -3.14094 -0.00000 0.00020 -0.00023 -0.00003 -3.14097 D102 0.00407 -0.00001 0.00051 -0.00069 -0.00018 0.00388 D103 0.00127 -0.00000 -0.00011 -0.00001 -0.00012 0.00115 D104 -3.13691 -0.00001 0.00020 -0.00047 -0.00027 -3.13718 D105 3.14157 -0.00000 -0.00025 0.00026 0.00001 3.14158 D106 0.00047 0.00000 0.00015 -0.00010 0.00005 0.00052 D107 -0.00062 0.00000 0.00005 0.00004 0.00009 -0.00053 D108 3.14146 0.00001 0.00046 -0.00032 0.00014 -3.14159 D109 -0.00106 0.00000 0.00009 -0.00002 0.00006 -0.00099 D110 -3.14075 -0.00000 0.00010 -0.00012 -0.00002 -3.14078 D111 3.13717 0.00001 -0.00022 0.00043 0.00021 3.13738 D112 -0.00253 0.00001 -0.00020 0.00033 0.00013 -0.00240 D113 -0.00022 -0.00000 0.00003 -0.00004 -0.00001 -0.00023 D114 -3.14149 -0.00000 0.00012 -0.00013 -0.00001 -3.14151 D115 3.14088 -0.00000 -0.00039 0.00033 -0.00006 3.14082 D116 -0.00040 -0.00000 -0.00029 0.00023 -0.00006 -0.00046 D117 0.00019 0.00000 -0.00001 0.00002 0.00002 0.00021 D118 -3.14043 -0.00000 -0.00011 0.00006 -0.00005 -3.14048 D119 3.13990 0.00000 -0.00002 0.00012 0.00010 3.14000 D120 -0.00072 0.00000 -0.00012 0.00015 0.00003 -0.00069 D121 0.00045 -0.00000 -0.00005 0.00001 -0.00004 0.00040 D122 3.14106 -0.00000 0.00005 -0.00003 0.00003 3.14109 D123 -3.14147 -0.00000 -0.00014 0.00010 -0.00004 -3.14151 D124 -0.00085 0.00000 -0.00004 0.00007 0.00003 -0.00082 Item Value Threshold Converged? Maximum Force 0.000324 0.000002 NO RMS Force 0.000072 0.000001 NO Maximum Displacement 0.043128 0.000006 NO RMS Displacement 0.006071 0.000004 NO Predicted change in Energy=-7.017558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762394 -1.453727 2.598423 2 9 0 -3.563012 -1.049803 1.721330 3 9 0 -6.947335 -1.000323 -1.521683 4 8 0 -0.805808 0.385666 -1.194219 5 7 0 -2.252285 2.000232 0.854203 6 7 0 1.598785 -1.024789 0.202430 7 7 0 -2.020013 2.784240 -0.233779 8 7 0 -3.921560 3.428447 0.824913 9 7 0 8.783284 0.608352 -1.740880 10 6 0 -1.524265 -0.151574 -0.103733 11 6 0 -0.843792 -1.504972 0.260477 12 6 0 -1.430636 0.829568 1.087219 13 6 0 -2.985814 -0.393489 -0.483506 14 6 0 -0.763068 -2.421364 -0.955544 15 6 0 0.516292 -1.310518 0.865847 16 6 0 -3.939941 -0.828585 0.436638 17 6 0 -3.438229 -0.172615 -1.786174 18 6 0 2.688994 -0.895261 1.035149 19 6 0 -5.272402 -1.039783 0.122727 20 6 0 -4.764790 -0.371534 -2.154896 21 6 0 -3.390973 2.390549 1.455645 22 6 0 2.418168 -1.090680 2.370759 23 6 0 -5.660118 -0.803108 -1.188058 24 6 0 3.995865 -0.575198 0.458667 25 6 0 -3.050811 3.620495 -0.196129 26 6 0 5.147430 -0.477229 1.256835 27 6 0 4.116014 -0.359173 -0.923246 28 6 0 6.376688 -0.173293 0.699508 29 6 0 5.340809 -0.055044 -1.493099 30 6 0 6.484226 0.040956 -0.684674 31 6 0 7.746504 0.352646 -1.264019 32 1 0 -1.482194 -1.969503 1.020349 33 1 0 -0.389764 1.145516 1.201664 34 1 0 -1.765641 0.375078 2.020484 35 1 0 -0.122490 -1.981501 -1.721338 36 1 0 -1.755541 -2.584072 -1.383651 37 1 0 -0.347856 -3.391659 -0.674452 38 1 0 -1.062538 1.322448 -1.266794 39 1 0 -2.716372 0.159669 -2.524558 40 1 0 -5.976977 -1.373627 0.874015 41 1 0 -5.104079 -0.197824 -3.169286 42 1 0 -3.777444 1.901051 2.338998 43 1 0 3.092238 -1.046689 3.214362 44 1 0 -3.165666 4.401165 -0.934955 45 1 0 5.084804 -0.643318 2.327705 46 1 0 3.228892 -0.434011 -1.542602 47 1 0 7.259299 -0.101065 1.325929 48 1 0 5.422323 0.110074 -2.562224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431883 0.000000 3 F 8.753330 4.687561 0.000000 4 O 4.497417 4.261827 6.304487 0.000000 5 N 4.905142 3.431126 6.057364 2.982474 0.000000 6 N 2.573776 5.380691 8.718333 3.118025 4.940273 7 N 5.807196 4.572000 6.345086 2.854802 1.361001 8 N 6.994311 4.581140 5.854557 4.800346 2.197075 9 N 9.349674 12.929323 15.814179 9.607243 11.421715 10 C 3.771745 2.879959 5.669272 1.412079 2.465345 11 C 2.836980 3.120164 6.378401 2.385811 3.823979 12 C 3.508070 2.912243 6.370937 2.406745 1.449088 13 C 4.967038 2.371752 4.140013 2.421698 2.838561 14 C 3.986733 4.109321 6.370638 2.817483 5.004344 15 C 1.755818 4.176187 7.842337 2.978063 4.315810 16 C 5.213068 1.356999 3.592901 3.735892 3.320354 17 C 6.205738 3.617681 3.615091 2.755309 3.619298 18 C 2.543128 6.291447 9.970319 4.338720 5.729996 19 C 6.535992 2.340437 2.347561 4.869981 4.347167 20 C 7.369868 4.114541 2.357931 4.143645 4.581772 21 C 5.773634 3.454882 5.745451 4.210038 1.345619 22 C 1.710327 6.016472 10.142579 5.028189 5.802310 23 C 7.483944 3.594892 1.344294 4.997755 4.862394 24 C 3.975638 7.678293 11.129068 5.168303 6.769687 25 C 6.935257 5.074513 6.188049 4.062062 2.089520 26 C 4.688490 8.741590 12.420834 6.495636 7.813815 27 C 4.984674 8.150963 11.098058 4.985233 7.020068 28 C 6.063471 10.030455 13.533191 7.448952 8.899849 29 C 6.297519 9.518410 12.324482 6.169640 8.209084 30 C 6.764034 10.388724 13.497839 7.315945 9.084796 31 C 8.182862 11.780676 14.758246 8.552660 10.352641 32 H 2.791867 2.380551 6.104834 3.302822 4.047152 33 H 3.167722 3.893454 7.417748 2.547689 2.078522 34 H 3.173248 2.313076 6.425623 3.354953 2.058679 35 H 4.440935 4.955523 6.897904 2.519575 5.198426 36 H 4.845059 3.906640 5.429736 3.123656 5.125484 37 H 3.962316 4.643413 7.070319 3.840320 5.919132 38 H 5.096806 4.561670 6.331751 0.974032 2.524582 39 H 6.399203 4.495240 4.500265 2.339045 3.875445 40 H 6.956948 2.578766 2.611574 5.840693 5.025599 41 H 8.322216 5.197969 2.599267 4.766182 5.399319 42 H 5.650838 3.022422 5.776767 4.859078 2.130860 43 H 2.444020 6.820668 11.100689 6.056566 6.589234 44 H 7.886328 6.076742 6.619769 4.664802 3.130468 45 H 4.406050 8.678574 12.637943 6.939890 7.936778 46 H 4.926613 7.560583 10.191994 4.131833 6.458600 47 H 6.757123 10.871010 14.517094 8.463688 9.752344 48 H 7.126899 10.021497 12.462911 6.382555 8.610707 6 7 8 9 10 6 N 0.000000 7 N 5.272066 0.000000 8 N 7.119902 2.269739 0.000000 9 N 7.619753 11.122817 13.264588 0.000000 10 C 3.257250 2.980215 4.407489 10.464383 0.000000 11 C 2.490006 4.474943 5.842077 10.057443 1.558004 12 C 3.660449 2.431695 3.609387 10.600531 1.545889 13 C 4.678419 3.330630 4.146659 11.878399 1.529339 14 C 2.978200 5.403625 6.882325 10.046331 2.541053 15 C 1.301367 4.940552 6.492610 8.878077 2.539115 16 C 5.547146 4.145851 4.274742 12.987949 2.566288 17 C 5.481994 3.628258 4.474263 12.246524 2.548393 18 C 1.377953 6.109309 7.901777 6.863495 4.427378 19 C 6.871666 5.032721 4.720479 14.274162 3.858592 20 C 6.817537 4.602542 4.902057 13.589772 3.841439 21 C 6.175173 2.211036 1.325360 12.712456 3.518331 22 C 2.318919 6.441745 7.937525 7.765758 4.748453 23 C 7.394206 5.199046 4.998070 14.522731 4.324990 24 C 2.452301 6.925034 8.879692 5.399832 5.564853 25 C 6.584547 1.327888 1.355586 12.308740 4.070306 26 C 3.742255 8.014446 9.883696 4.835723 6.816796 27 C 2.836659 6.928726 9.055646 4.836118 5.703284 28 C 4.878575 8.951124 10.910645 3.515419 7.941708 29 C 4.221133 7.989313 10.163630 3.514559 7.004919 30 C 5.078414 8.947122 11.046915 2.592910 8.031841 31 C 6.468558 10.117257 12.246138 1.169485 9.356690 32 H 3.324742 4.945721 5.926767 10.938454 2.137802 33 H 3.108540 2.720960 4.222239 9.648416 2.161850 34 H 4.072384 3.309150 3.924340 11.201880 2.201800 35 H 2.752993 5.340946 7.084057 9.274726 2.816070 36 H 4.024739 5.496446 6.761640 11.017533 2.758392 37 H 3.187539 6.413425 7.844317 10.025721 3.493967 38 H 3.840674 2.029953 4.121223 9.883061 1.933557 39 H 5.240227 3.552598 4.832840 11.535058 2.716318 40 H 7.613467 5.845735 5.223702 15.120556 4.719751 41 H 7.548558 5.198208 5.522846 13.983888 4.713260 42 H 6.483001 3.238483 2.155496 13.269830 3.906024 43 H 3.361937 7.259532 8.656193 7.725386 5.755266 44 H 7.309898 2.102050 2.148184 12.562338 4.910454 45 H 4.100566 8.293840 9.997612 5.639044 7.059284 46 H 2.459960 6.294534 8.464790 5.654830 4.974195 47 H 5.844394 9.841916 11.735420 3.497302 8.899297 48 H 4.852903 8.243857 10.478189 3.495561 7.373447 11 12 13 14 15 11 C 0.000000 12 C 2.545185 0.000000 13 C 2.525305 2.526188 0.000000 14 C 1.524795 3.897062 3.045603 0.000000 15 C 1.501371 2.901638 3.863475 2.487611 0.000000 16 C 3.174062 3.077229 1.395110 3.816757 4.502720 17 C 3.563012 3.645708 1.396570 3.592118 4.895536 18 C 3.667757 4.466442 5.895892 4.267151 2.218499 19 C 4.455105 4.379941 2.452284 4.837926 5.842474 20 C 4.742671 4.803180 2.441061 4.653389 6.156005 21 C 4.805376 2.532848 3.416918 5.989510 5.414099 22 C 3.907085 4.488666 6.151092 4.791166 2.435205 23 C 5.078175 5.072577 2.795726 5.162743 6.528708 24 C 4.932144 5.640511 7.047309 5.296769 3.579654 25 C 5.599092 3.472927 4.024783 6.504963 6.177937 26 C 6.159848 6.708758 8.317780 6.603655 4.721724 27 C 5.226255 6.018339 7.115513 5.297086 4.130849 28 C 7.355369 7.881013 9.439516 7.666103 5.972035 29 C 6.589887 7.300209 8.394431 6.568542 5.515143 30 C 7.548712 8.149021 9.482134 7.658959 6.312435 31 C 8.920090 9.485551 10.786499 8.955618 7.718705 32 H 1.095788 2.800344 2.646937 2.150692 2.109995 33 H 2.849045 1.093771 3.456561 4.185157 2.639282 34 H 2.735328 1.090768 2.889548 4.204995 3.062946 35 H 2.162162 4.183461 3.500376 1.090990 2.748052 36 H 2.167695 4.226547 2.668799 1.093048 3.441425 37 H 2.163246 4.700495 3.998038 1.092193 2.729546 38 H 3.220979 2.433064 2.693877 3.768646 3.738097 39 H 3.746198 3.891891 2.131777 3.597073 4.909828 40 H 5.171389 5.056554 3.427913 5.624046 6.493580 41 H 5.623340 5.715554 3.426185 5.356227 7.007778 42 H 4.952530 2.867496 3.722650 6.214801 5.560622 43 H 4.942448 5.338677 7.144482 5.843050 3.495801 44 H 6.457755 4.455987 4.819217 7.233243 7.030150 45 H 6.337518 6.794053 8.549866 6.938212 4.842880 46 H 4.580918 5.497617 6.304435 4.497772 3.731902 47 H 8.292541 8.742885 10.407782 8.657210 6.866047 48 H 7.059760 7.797381 8.675910 6.873766 6.151333 16 17 18 19 20 16 C 0.000000 17 C 2.371266 0.000000 18 C 6.656233 6.784169 0.000000 19 C 1.385135 2.785691 8.014813 0.000000 20 C 2.757774 1.391146 8.124627 2.427302 0.000000 21 C 3.420901 4.132969 6.923826 4.133235 4.748946 22 C 6.650945 7.240188 1.376732 8.012559 8.520188 23 C 2.366283 2.385803 8.640533 1.387262 1.386595 24 C 7.939881 7.776062 1.463791 9.285983 9.144467 25 C 4.580967 4.131104 7.406313 5.172556 4.765584 26 C 9.131072 9.114068 2.503558 10.496455 10.483472 27 C 8.183401 7.605659 2.481751 9.470990 8.965813 28 C 10.340761 10.124782 3.772662 11.695503 11.503020 29 C 9.510760 8.784715 3.759005 10.780578 10.132190 30 C 10.520299 9.985691 4.270606 11.833773 11.352182 31 C 11.868468 11.209228 5.694018 13.166390 12.563860 32 H 2.771810 3.864124 4.307323 4.004470 4.838504 33 H 4.133533 4.467414 3.697465 5.457086 5.719160 34 H 2.947024 4.193824 4.735866 4.230920 5.194817 35 H 4.534203 3.777618 4.084431 5.550585 4.932637 36 H 3.341674 2.967927 5.334470 4.125810 3.813885 37 H 4.550488 4.598758 4.286863 5.515249 5.551772 38 H 3.975936 2.854624 4.928607 5.023332 4.167130 39 H 3.352975 1.084758 6.557619 3.870412 2.148218 40 H 2.153575 3.868369 8.680660 1.082733 3.412900 41 H 3.841323 2.165339 8.882324 3.402143 1.083642 42 H 3.331110 4.629493 7.164790 3.974326 5.131723 43 H 7.564051 8.271419 2.221375 8.917705 9.540317 44 H 5.461781 4.660292 8.136982 5.929667 5.179200 45 H 9.222607 9.475635 2.733877 10.596737 10.825067 46 H 7.447499 6.676688 2.673768 8.684024 8.017341 47 H 11.258024 11.141249 4.647902 12.624279 12.520704 48 H 9.875537 8.898964 4.628485 11.086401 10.206622 21 22 23 24 25 21 C 0.000000 22 C 6.833923 0.000000 23 C 4.726271 8.832134 0.000000 24 C 8.022157 2.531985 9.798044 0.000000 25 C 2.087303 7.661189 5.230744 8.227287 0.000000 26 C 9.009328 3.010983 11.085432 1.404553 9.279741 27 C 8.341160 3.777335 9.789789 1.403848 8.229815 28 C 10.126808 4.393696 12.200176 2.426489 10.201605 29 C 9.535199 4.954167 11.030551 2.426690 9.252622 30 C 10.374059 5.210480 12.184044 2.806922 10.196504 31 C 11.644441 6.609536 13.456562 4.230347 11.331427 32 H 4.779432 4.220043 4.867503 5.680555 5.931986 33 H 3.259121 3.775161 6.106107 4.769344 3.893651 34 H 2.650070 4.446954 5.181681 6.044606 4.134945 35 H 6.315934 4.898343 5.686679 4.867336 6.502591 36 H 5.956769 5.809102 4.296023 6.364620 6.448612 37 H 6.872540 4.713671 5.931654 5.299464 7.530277 38 H 3.738198 5.583036 5.065762 5.671483 3.221890 39 H 4.612367 7.203541 3.373250 7.381991 4.184585 40 H 4.603773 8.532219 2.162876 10.013370 5.886332 41 H 5.569955 9.384748 2.144951 9.803746 5.256914 42 H 1.081333 6.880194 4.826703 8.372084 3.148230 43 H 7.545841 1.080727 9.800223 2.938145 8.435112 44 H 3.131822 8.501018 5.776748 8.831415 1.080972 45 H 9.044536 2.704244 11.306612 2.164193 9.525654 46 H 7.796809 4.050047 8.903732 2.147850 7.595175 47 H 10.938613 5.050501 13.180453 3.409831 11.066393 48 H 9.950780 5.899244 11.204586 3.410302 9.471825 26 27 28 29 30 26 C 0.000000 27 C 2.414645 0.000000 28 C 1.383498 2.789002 0.000000 29 C 2.788865 1.384683 2.427870 0.000000 30 C 2.413503 2.413596 1.404788 1.403626 0.000000 31 C 3.714644 3.715275 2.451213 2.450726 1.423424 32 H 6.799612 6.140901 8.067921 7.519039 8.391239 33 H 5.770343 5.203977 6.912040 6.445352 7.213186 34 H 7.007149 6.618047 8.266996 7.939264 8.688488 35 H 6.237340 4.608017 7.167247 5.797497 6.986680 36 H 7.685178 6.295817 8.734104 7.534332 8.676007 37 H 6.513212 5.402222 7.580576 6.645607 7.645932 38 H 6.940550 5.455573 7.838729 6.553743 7.676895 39 H 8.748940 7.036682 9.653456 8.125772 9.383510 40 H 11.167028 10.301832 12.413070 11.637619 12.637726 41 H 11.169693 9.491093 12.115123 10.579493 11.854076 42 H 9.299498 8.835018 10.492723 10.082352 10.858380 43 H 2.894825 4.317476 4.227874 5.310331 5.281196 44 H 9.884848 8.699645 10.707645 9.619222 10.592189 45 H 1.085482 3.404112 2.130942 3.874293 3.391319 46 H 3.394039 1.084522 3.873455 2.146220 3.399828 47 H 2.146221 3.873713 1.084722 3.410226 2.159499 48 H 3.873719 2.147762 3.410279 1.084867 2.158148 31 32 33 34 35 31 C 0.000000 32 H 9.786704 0.000000 33 H 8.538565 3.305998 0.000000 34 H 10.063269 2.564697 1.776818 0.000000 35 H 8.220611 3.060357 4.288777 4.717483 0.000000 36 H 9.946230 2.496323 4.739096 4.510522 1.773127 37 H 8.937900 2.486283 4.909941 4.843666 1.770679 38 H 8.862265 4.030394 2.564608 3.492572 3.465023 39 H 10.540302 4.315429 4.502191 4.648408 3.458033 40 H 13.995897 4.536469 6.137620 4.701883 6.432758 41 H 13.002713 5.814631 6.567689 6.197346 5.485826 42 H 12.172948 4.689157 3.652498 2.545073 6.702181 43 H 6.608799 5.156618 4.580508 5.200554 5.964016 44 H 11.643635 6.873332 4.782261 5.186913 7.114614 45 H 4.580073 6.825937 5.868457 6.932541 6.730631 46 H 4.594045 5.578601 4.808385 6.188341 3.695732 47 H 2.674145 8.944168 7.750973 9.064142 8.204431 48 H 2.673199 8.051822 7.001382 8.528674 5.985544 36 37 38 39 40 36 H 0.000000 37 H 1.771084 0.000000 38 H 3.969234 4.804628 0.000000 39 H 3.122976 4.652385 2.381007 0.000000 40 H 4.937889 6.177152 6.000299 4.953063 0.000000 41 H 4.482787 6.248715 4.718555 2.498924 4.300319 42 H 6.169485 6.989688 4.550520 5.273752 4.208044 43 H 6.856109 5.697017 6.554062 8.254117 9.372021 44 H 7.140260 8.290719 3.743228 4.551812 6.672635 45 H 8.020662 6.788234 7.387454 9.222125 11.180768 46 H 5.430710 4.721704 4.645168 6.054986 9.564044 47 H 9.735220 8.526332 8.831850 10.696179 13.304986 48 H 7.756881 7.008622 6.723200 8.138934 11.998048 41 42 43 44 45 41 H 0.000000 42 H 6.042056 0.000000 43 H 10.423586 7.526485 0.000000 44 H 5.468124 4.164566 9.276708 0.000000 45 H 11.585712 9.220270 2.217924 10.205979 0.000000 46 H 8.493544 8.343146 4.798203 8.039809 4.297382 47 H 13.155586 11.262526 4.671700 11.578496 2.454796 48 H 10.548387 10.576639 6.335325 9.737300 4.959125 46 47 48 46 H 0.000000 47 H 4.958175 0.000000 48 H 2.479274 4.305438 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): 0.2926038 0.0606910 0.0594356 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 3101.8005860338 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= 0.000096 0.000355 0.000404 Rot= 1.000000 -0.000002 -0.000055 0.000014 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1303 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1624 996. Error on total polarization charges = 0.00988 SCF Done: E(RM06L) = -1795.28941942 A.U. after 9 cycles NFock= 9 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 -0.000031141 0.000003201 -0.000019856 2 9 -0.000035102 -0.000054230 0.000058296 3 9 0.000120867 0.000033705 0.000042312 4 8 -0.000040476 0.000017912 0.000030431 5 7 0.000074893 -0.000126314 0.000128618 6 7 -0.000103734 -0.000034210 0.000115395 7 7 -0.000209600 0.000080909 -0.000005281 8 7 0.000315712 -0.000137076 -0.000029142 9 7 -0.000053224 -0.000010476 0.000039564 10 6 0.000048954 0.000086233 -0.000047854 11 6 0.000027308 -0.000082452 -0.000006406 12 6 0.000034118 0.000045966 0.000088182 13 6 -0.000062676 0.000036508 0.000005149 14 6 -0.000014447 -0.000101151 -0.000076365 15 6 -0.000018464 0.000054806 -0.000001094 16 6 -0.000080272 0.000003786 -0.000050092 17 6 -0.000065059 0.000020975 -0.000072031 18 6 -0.000047174 -0.000011551 0.000049277 19 6 0.000104997 0.000015461 0.000079280 20 6 0.000040982 -0.000019815 0.000032606 21 6 -0.000143759 -0.000149347 0.000136684 22 6 0.000103058 0.000012255 -0.000019816 23 6 -0.000165411 -0.000033653 -0.000118534 24 6 0.000085063 -0.000012829 0.000078208 25 6 -0.000050228 0.000277050 -0.000231581 26 6 0.000048484 0.000033794 -0.000009542 27 6 0.000059117 0.000007614 -0.000220569 28 6 -0.000088074 -0.000033729 0.000071528 29 6 -0.000064011 -0.000015035 0.000069806 30 6 -0.000000823 0.000013332 -0.000050248 31 6 0.000030087 0.000008408 -0.000039959 32 1 -0.000016952 -0.000009022 0.000018521 33 1 0.000013862 0.000015679 -0.000009253 34 1 0.000042107 0.000036960 -0.000038461 35 1 0.000002897 0.000020878 0.000019076 36 1 0.000036603 -0.000013967 0.000009549 37 1 0.000002136 0.000010241 -0.000017753 38 1 0.000009908 0.000033529 -0.000046764 39 1 0.000034199 0.000023075 0.000036621 40 1 -0.000019945 -0.000004510 -0.000004091 41 1 -0.000016691 0.000003288 -0.000014849 42 1 0.000007927 -0.000068719 0.000011091 43 1 0.000036579 -0.000028841 0.000001553 44 1 0.000008353 0.000026643 -0.000022823 45 1 -0.000010587 0.000010404 0.000027695 46 1 0.000033532 0.000011314 0.000017656 47 1 0.000015865 -0.000003125 0.000025617 48 1 0.000000241 0.000006127 -0.000040350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315712 RMS 0.000071817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282644 RMS 0.000054414 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.18D-06 DEPred=-7.02D-06 R= 5.96D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 5.0454D-01 8.0500D-02 Trust test= 5.96D-01 RLast= 2.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00328 0.00406 0.00547 0.00664 0.00838 Eigenvalues --- 0.00923 0.01107 0.01284 0.01475 0.01598 Eigenvalues --- 0.01677 0.01705 0.01759 0.01801 0.01948 Eigenvalues --- 0.02041 0.02044 0.02120 0.02127 0.02148 Eigenvalues --- 0.02162 0.02170 0.02173 0.02184 0.02208 Eigenvalues --- 0.02214 0.02226 0.02232 0.02246 0.02257 Eigenvalues --- 0.02261 0.02273 0.02319 0.02396 0.02458 Eigenvalues --- 0.02499 0.02595 0.02917 0.03890 0.04934 Eigenvalues --- 0.04975 0.05397 0.05519 0.05643 0.05680 Eigenvalues --- 0.05945 0.06593 0.07421 0.09269 0.12713 Eigenvalues --- 0.14849 0.15954 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16030 0.16148 0.16930 Eigenvalues --- 0.17300 0.18837 0.19721 0.21871 0.22254 Eigenvalues --- 0.22352 0.22560 0.23248 0.23430 0.23723 Eigenvalues --- 0.24053 0.24512 0.24672 0.24830 0.24912 Eigenvalues --- 0.24991 0.25000 0.25000 0.25234 0.26121 Eigenvalues --- 0.27722 0.27993 0.28401 0.29223 0.29961 Eigenvalues --- 0.31505 0.31839 0.32817 0.33216 0.34133 Eigenvalues --- 0.34326 0.34519 0.34562 0.34793 0.35181 Eigenvalues --- 0.35297 0.35375 0.35378 0.35474 0.35531 Eigenvalues --- 0.35597 0.35674 0.35775 0.35899 0.36020 Eigenvalues --- 0.36660 0.39034 0.41422 0.41578 0.42235 Eigenvalues --- 0.42860 0.42886 0.44141 0.44938 0.45620 Eigenvalues --- 0.46420 0.46704 0.46861 0.47055 0.47413 Eigenvalues --- 0.47554 0.48041 0.48467 0.48959 0.51662 Eigenvalues --- 0.52049 0.52825 0.54394 0.55421 0.59111 Eigenvalues --- 0.61049 0.64239 1.21839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.01614577D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87715 0.32085 0.04025 -0.10903 -0.13729 RFO-DIIS coefs: 0.00805 Iteration 1 RMS(Cart)= 0.00581970 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31801 0.00002 -0.00054 0.00028 -0.00026 3.31775 R2 3.23205 0.00007 -0.00016 0.00033 0.00016 3.23221 R3 2.56436 0.00006 -0.00025 0.00023 -0.00002 2.56434 R4 2.54035 -0.00013 0.00037 -0.00038 -0.00002 2.54033 R5 2.66844 0.00002 0.00007 0.00009 0.00016 2.66860 R6 1.84065 0.00003 0.00002 -0.00001 0.00001 1.84067 R7 2.57192 0.00022 -0.00032 0.00051 0.00019 2.57211 R8 2.73838 -0.00007 0.00031 -0.00033 -0.00002 2.73836 R9 2.54285 -0.00007 -0.00002 -0.00013 -0.00015 2.54270 R10 2.45923 -0.00009 0.00022 -0.00025 -0.00003 2.45920 R11 2.60395 0.00004 -0.00016 0.00009 -0.00008 2.60388 R12 2.50934 -0.00003 0.00009 -0.00009 -0.00000 2.50934 R13 2.50457 0.00005 -0.00006 0.00012 0.00006 2.50463 R14 2.56169 0.00001 -0.00012 0.00007 -0.00004 2.56164 R15 2.21001 -0.00007 0.00001 -0.00007 -0.00006 2.20994 R16 2.94420 0.00017 -0.00081 0.00087 0.00005 2.94426 R17 2.92131 0.00001 -0.00017 0.00017 -0.00000 2.92130 R18 2.89003 0.00013 -0.00010 0.00006 -0.00004 2.88999 R19 2.88144 0.00010 -0.00014 0.00022 0.00008 2.88153 R20 2.83718 0.00004 -0.00008 0.00016 0.00008 2.83726 R21 2.07074 0.00003 0.00002 0.00013 0.00015 2.07089 R22 2.06693 0.00002 -0.00002 0.00004 0.00002 2.06695 R23 2.06125 -0.00006 0.00006 -0.00005 0.00001 2.06126 R24 2.63638 0.00008 0.00019 -0.00014 0.00005 2.63642 R25 2.63913 0.00004 -0.00019 0.00006 -0.00013 2.63901 R26 2.06167 -0.00001 0.00005 -0.00010 -0.00006 2.06161 R27 2.06556 -0.00004 0.00002 -0.00002 -0.00000 2.06556 R28 2.06395 -0.00001 0.00004 -0.00003 0.00001 2.06396 R29 2.61753 -0.00005 0.00011 -0.00013 -0.00001 2.61751 R30 2.62889 -0.00001 0.00012 -0.00006 0.00006 2.62895 R31 2.04990 0.00000 0.00000 0.00002 0.00003 2.04992 R32 2.60165 -0.00005 0.00013 -0.00013 -0.00001 2.60164 R33 2.76616 0.00006 -0.00013 0.00019 0.00007 2.76623 R34 2.62154 0.00006 -0.00017 0.00020 0.00003 2.62157 R35 2.04607 0.00001 -0.00004 0.00004 0.00000 2.04607 R36 2.62029 -0.00001 -0.00016 0.00009 -0.00007 2.62022 R37 2.04779 0.00002 -0.00007 0.00007 -0.00001 2.04778 R38 2.04342 0.00003 -0.00004 0.00013 0.00009 2.04351 R39 2.04228 0.00002 -0.00006 0.00008 0.00002 2.04230 R40 2.65422 -0.00001 -0.00000 -0.00007 -0.00007 2.65415 R41 2.65289 0.00015 -0.00036 0.00037 0.00001 2.65290 R42 2.04274 0.00004 -0.00009 0.00017 0.00008 2.04282 R43 2.61443 -0.00009 0.00014 -0.00020 -0.00006 2.61437 R44 2.05126 0.00003 -0.00001 0.00010 0.00009 2.05135 R45 2.61667 -0.00009 0.00020 -0.00020 -0.00000 2.61667 R46 2.04945 -0.00004 0.00010 -0.00011 -0.00001 2.04944 R47 2.65466 0.00007 -0.00017 0.00015 -0.00002 2.65464 R48 2.04983 0.00003 -0.00004 0.00009 0.00005 2.04988 R49 2.65247 0.00000 -0.00005 0.00000 -0.00005 2.65242 R50 2.05010 0.00004 -0.00008 0.00013 0.00005 2.05015 R51 2.68988 -0.00002 0.00013 -0.00003 0.00010 2.68998 A1 1.55783 0.00004 -0.00003 0.00013 0.00010 1.55793 A2 1.86434 0.00009 -0.00051 0.00065 0.00014 1.86448 A3 2.09111 0.00019 0.00000 0.00027 0.00027 2.09138 A4 1.91201 -0.00003 0.00005 -0.00009 -0.00004 1.91197 A5 2.26826 -0.00016 -0.00011 -0.00022 -0.00033 2.26793 A6 1.95054 0.00008 -0.00028 0.00040 0.00012 1.95066 A7 1.77995 0.00015 -0.00073 0.00106 0.00034 1.78029 A8 1.78466 0.00028 -0.00115 0.00170 0.00056 1.78522 A9 1.86377 0.00008 -0.00106 0.00149 0.00042 1.86420 A10 1.89933 -0.00001 -0.00044 0.00041 -0.00003 1.89931 A11 1.93334 -0.00005 0.00032 -0.00045 -0.00013 1.93321 A12 1.92280 -0.00008 0.00040 -0.00045 -0.00005 1.92275 A13 1.91563 0.00001 0.00071 -0.00077 -0.00006 1.91557 A14 1.92793 0.00005 0.00004 -0.00018 -0.00014 1.92778 A15 1.93774 0.00007 -0.00016 0.00035 0.00019 1.93792 A16 1.95779 -0.00001 -0.00029 0.00033 0.00004 1.95783 A17 1.85033 -0.00004 0.00039 -0.00050 -0.00012 1.85021 A18 1.92991 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-0.00007 1.98700 A37 2.11097 0.00006 -0.00010 0.00032 0.00021 2.11118 A38 2.18514 0.00000 -0.00016 0.00002 -0.00014 2.18500 A39 2.07748 0.00008 0.00014 -0.00012 0.00002 2.07750 A40 2.04530 -0.00007 -0.00006 0.00015 0.00009 2.04539 A41 2.16034 -0.00001 -0.00008 -0.00002 -0.00011 2.16023 A42 2.13355 0.00002 0.00003 -0.00006 -0.00002 2.13353 A43 2.05759 -0.00006 0.00039 -0.00048 -0.00010 2.05749 A44 2.09202 0.00004 -0.00042 0.00054 0.00012 2.09214 A45 2.00125 -0.00000 0.00004 -0.00005 -0.00001 2.00124 A46 2.08165 0.00008 -0.00026 0.00028 0.00002 2.08167 A47 2.20028 -0.00007 0.00021 -0.00023 -0.00001 2.20027 A48 2.04539 0.00003 -0.00003 0.00006 0.00004 2.04543 A49 2.11268 0.00000 -0.00004 0.00006 0.00002 2.11270 A50 2.12511 -0.00003 0.00007 -0.00013 -0.00006 2.12505 A51 2.06624 0.00000 -0.00006 0.00004 -0.00002 2.06622 A52 2.12205 0.00001 -0.00012 0.00012 0.00001 2.12206 A53 2.09490 -0.00001 0.00017 -0.00017 0.00001 2.09491 A54 1.93180 -0.00014 0.00066 -0.00095 -0.00029 1.93151 A55 2.13680 0.00002 0.00003 0.00007 0.00010 2.13690 A56 2.21452 0.00012 -0.00070 0.00089 0.00019 2.21471 A57 1.92806 -0.00005 -0.00000 -0.00014 -0.00014 1.92792 A58 2.10431 0.00004 -0.00017 0.00028 0.00011 2.10442 A59 2.25080 0.00000 0.00017 -0.00015 0.00002 2.25083 A60 2.06813 -0.00000 -0.00009 0.00004 -0.00006 2.06808 A61 2.08392 0.00002 -0.00004 0.00008 0.00005 2.08397 A62 2.13114 -0.00001 0.00013 -0.00012 0.00001 2.13114 A63 2.12168 -0.00010 0.00037 -0.00042 -0.00005 2.12163 A64 2.09178 0.00008 -0.00019 0.00026 0.00007 2.09185 A65 2.06973 0.00003 -0.00018 0.00016 -0.00002 2.06971 A66 2.01614 -0.00027 0.00116 -0.00174 -0.00058 2.01556 A67 2.11520 0.00012 -0.00049 0.00078 0.00029 2.11549 A68 2.15181 0.00015 -0.00066 0.00096 0.00030 2.15211 A69 2.11166 -0.00001 0.00009 -0.00008 0.00002 2.11168 A70 2.09745 0.00000 0.00002 -0.00005 -0.00003 2.09742 A71 2.07407 0.00001 -0.00011 0.00013 0.00002 2.07408 A72 2.11135 -0.00003 0.00011 -0.00017 -0.00006 2.11129 A73 2.07320 0.00002 -0.00001 0.00001 -0.00000 2.07320 A74 2.09863 0.00001 -0.00010 0.00016 0.00006 2.09869 A75 2.09261 -0.00000 0.00010 -0.00002 0.00009 2.09269 A76 2.10012 -0.00001 0.00000 -0.00001 -0.00001 2.10012 A77 2.09045 0.00001 -0.00010 0.00002 -0.00008 2.09037 A78 2.09272 -0.00001 0.00011 0.00001 0.00012 2.09284 A79 2.10071 -0.00000 -0.00004 0.00001 -0.00003 2.10068 A80 2.08976 0.00001 -0.00007 -0.00002 -0.00009 2.08967 A81 2.08830 0.00003 -0.00023 0.00009 -0.00014 2.08816 A82 2.09707 -0.00001 0.00017 -0.00012 0.00006 2.09713 A83 2.09781 -0.00002 0.00006 0.00003 0.00009 2.09789 A84 3.14236 -0.00003 -0.00098 0.00224 0.00125 3.14362 A85 3.14205 -0.00000 0.00002 -0.00015 -0.00013 3.14192 D1 0.00741 -0.00000 0.00020 -0.00026 -0.00006 0.00735 D2 -3.13001 -0.00003 0.00051 -0.00096 -0.00045 -3.13046 D3 -0.00671 -0.00000 -0.00020 0.00034 0.00014 -0.00657 D4 3.14086 0.00002 -0.00037 0.00098 0.00061 3.14147 D5 -2.87651 0.00002 0.00023 -0.00182 -0.00159 -2.87810 D6 -0.80128 -0.00004 -0.00013 -0.00131 -0.00143 -0.80272 D7 1.32143 -0.00001 -0.00016 -0.00155 -0.00171 1.31972 D8 3.00746 0.00001 0.00001 0.00016 0.00017 3.00763 D9 0.01446 0.00004 0.00042 0.00040 0.00082 0.01528 D10 -1.03219 -0.00002 0.00200 -0.00206 -0.00007 -1.03226 D11 1.05394 0.00001 0.00214 -0.00186 0.00027 1.05421 D12 3.10868 0.00000 0.00228 -0.00195 0.00033 3.10901 D13 1.92636 -0.00004 0.00151 -0.00233 -0.00082 1.92554 D14 -2.27070 -0.00001 0.00165 -0.00213 -0.00048 -2.27118 D15 -0.21596 -0.00002 0.00179 -0.00222 -0.00042 -0.21638 D16 -0.02106 -0.00005 -0.00047 -0.00042 -0.00089 -0.02195 D17 3.13162 -0.00002 -0.00009 -0.00089 -0.00097 3.13065 D18 -2.99426 -0.00005 -0.00003 -0.00020 -0.00023 -2.99449 D19 0.15842 -0.00002 0.00036 -0.00067 -0.00031 0.15811 D20 -0.00583 0.00001 -0.00014 0.00010 -0.00004 -0.00587 D21 3.13138 0.00003 -0.00046 0.00083 0.00037 3.13175 D22 0.00048 -0.00001 -0.00002 0.00017 0.00015 0.00063 D23 3.14066 -0.00002 0.00018 -0.00056 -0.00038 3.14028 D24 -0.00377 -0.00002 -0.00027 -0.00024 -0.00051 -0.00428 D25 3.12923 -0.00002 -0.00010 -0.00028 -0.00038 3.12886 D26 0.01725 0.00004 0.00027 0.00027 0.00054 0.01779 D27 -3.13604 0.00001 -0.00013 0.00075 0.00062 -3.13542 D28 -0.00824 -0.00001 0.00001 -0.00001 -0.00000 -0.00824 D29 -3.14104 -0.00001 -0.00017 0.00003 -0.00014 -3.14118 D30 -0.95283 0.00002 0.00245 0.00038 0.00283 -0.95000 D31 1.21624 0.00003 0.00199 0.00115 0.00314 1.21937 D32 -3.02100 -0.00000 0.00222 0.00062 0.00284 -3.01816 D33 -3.01273 0.00003 0.00338 -0.00073 0.00265 -3.01008 D34 -0.84367 0.00004 0.00291 0.00004 0.00296 -0.84071 D35 1.20228 0.00001 0.00314 -0.00048 0.00266 1.20494 D36 1.14383 0.00001 0.00261 0.00029 0.00290 1.14673 D37 -2.97029 0.00002 0.00214 0.00106 0.00321 -2.96708 D38 -0.92434 -0.00001 0.00237 0.00054 0.00291 -0.92144 D39 1.27566 0.00005 0.00393 -0.00034 0.00359 1.27925 D40 -0.81140 -0.00000 0.00375 -0.00058 0.00317 -0.80823 D41 -2.91289 -0.00001 0.00348 -0.00041 0.00307 -2.90981 D42 -2.96967 0.00009 0.00261 0.00144 0.00405 -2.96561 D43 1.22646 0.00004 0.00244 0.00120 0.00363 1.23009 D44 -0.87503 0.00004 0.00217 0.00137 0.00354 -0.87149 D45 -0.85035 0.00009 0.00379 0.00006 0.00386 -0.84649 D46 -2.93741 0.00003 0.00362 -0.00018 0.00344 -2.93397 D47 1.24429 0.00003 0.00334 -0.00000 0.00334 1.24763 D48 -3.05856 0.00000 0.00016 -0.00036 -0.00020 -3.05876 D49 0.07148 0.00001 -0.00008 -0.00016 -0.00024 0.07124 D50 1.17082 -0.00007 0.00083 -0.00145 -0.00061 1.17021 D51 -1.98232 -0.00006 0.00060 -0.00125 -0.00065 -1.98297 D52 -0.95274 -0.00001 -0.00016 -0.00026 -0.00042 -0.95315 D53 2.17730 -0.00000 -0.00039 -0.00006 -0.00046 2.17685 D54 1.11778 0.00001 -0.00174 0.00093 -0.00082 1.11696 D55 -0.98082 0.00001 -0.00173 0.00095 -0.00078 -0.98160 D56 -3.07366 -0.00000 -0.00164 0.00075 -0.00090 -3.07456 D57 -1.06703 -0.00002 -0.00118 0.00010 -0.00109 -1.06812 D58 3.11756 -0.00002 -0.00117 0.00012 -0.00105 3.11651 D59 1.02471 -0.00003 -0.00108 -0.00008 -0.00116 1.02355 D60 -3.13125 0.00001 -0.00132 0.00044 -0.00087 -3.13212 D61 1.05335 0.00001 -0.00130 0.00047 -0.00084 1.05251 D62 -1.03950 -0.00000 -0.00122 0.00027 -0.00095 -1.04045 D63 1.78478 -0.00005 -0.00095 -0.00129 -0.00224 1.78253 D64 -1.35215 -0.00008 -0.00060 -0.00207 -0.00267 -1.35482 D65 -2.32500 0.00002 -0.00144 -0.00045 -0.00189 -2.32689 D66 0.82126 -0.00001 -0.00110 -0.00122 -0.00232 0.81894 D67 -0.24413 0.00000 -0.00133 -0.00067 -0.00199 -0.24612 D68 2.90213 -0.00002 -0.00098 -0.00144 -0.00243 2.89971 D69 -0.00161 -0.00001 -0.00040 0.00013 -0.00027 -0.00187 D70 3.12755 0.00000 -0.00033 0.00018 -0.00015 3.12740 D71 -3.13216 -0.00002 -0.00018 -0.00005 -0.00023 -3.13239 D72 -0.00301 -0.00000 -0.00011 -0.00001 -0.00011 -0.00312 D73 -3.12980 -0.00001 0.00056 -0.00057 -0.00001 -3.12981 D74 0.01805 -0.00001 0.00087 -0.00088 -0.00001 0.01804 D75 0.00094 -0.00001 0.00034 -0.00039 -0.00005 0.00090 D76 -3.13439 -0.00001 0.00065 -0.00069 -0.00005 -3.13444 D77 3.13261 0.00002 -0.00011 0.00037 0.00026 3.13287 D78 -0.00684 0.00002 -0.00011 0.00027 0.00016 -0.00668 D79 0.00324 0.00001 -0.00018 0.00032 0.00014 0.00338 D80 -3.13621 0.00000 -0.00018 0.00023 0.00005 -3.13616 D81 0.00071 0.00001 -0.00028 0.00044 0.00016 0.00087 D82 -3.14044 -0.00000 -0.00001 -0.00007 -0.00008 -3.14051 D83 3.13592 0.00001 -0.00059 0.00075 0.00016 3.13608 D84 -0.00522 0.00000 -0.00032 0.00024 -0.00008 -0.00530 D85 0.00510 0.00000 0.00017 -0.00036 -0.00020 0.00491 D86 3.14008 -0.00002 0.00035 -0.00107 -0.00072 3.13936 D87 -3.13496 0.00002 -0.00005 0.00043 0.00038 -3.13458 D88 0.00002 -0.00001 0.00014 -0.00028 -0.00014 -0.00012 D89 -3.10297 -0.00004 -0.00206 -0.00123 -0.00328 -3.10625 D90 0.03809 -0.00004 -0.00198 -0.00130 -0.00328 0.03481 D91 0.03703 -0.00005 -0.00183 -0.00205 -0.00388 0.03315 D92 -3.10510 -0.00005 -0.00175 -0.00213 -0.00388 -3.10897 D93 3.14110 0.00001 -0.00018 0.00036 0.00017 3.14127 D94 -0.00139 -0.00000 0.00025 -0.00027 -0.00002 -0.00141 D95 -0.00265 0.00001 -0.00019 0.00045 0.00027 -0.00238 D96 3.13804 0.00000 0.00025 -0.00017 0.00008 3.13812 D97 3.14020 -0.00001 0.00041 -0.00073 -0.00032 3.13988 D98 -0.00048 -0.00000 -0.00003 -0.00010 -0.00013 -0.00061 D99 -0.00183 -0.00000 0.00014 -0.00023 -0.00009 -0.00192 D100 3.14067 0.00000 -0.00030 0.00040 0.00011 3.14078 D101 -3.14097 -0.00001 0.00002 -0.00022 -0.00021 -3.14118 D102 0.00388 -0.00001 -0.00013 -0.00030 -0.00043 0.00345 D103 0.00115 -0.00001 -0.00006 -0.00014 -0.00021 0.00094 D104 -3.13718 -0.00001 -0.00021 -0.00023 -0.00044 -3.13762 D105 3.14158 0.00001 -0.00004 0.00021 0.00017 -3.14144 D106 0.00052 0.00000 -0.00002 0.00019 0.00017 0.00069 D107 -0.00053 0.00000 0.00004 0.00013 0.00017 -0.00036 D108 -3.14159 0.00000 0.00006 0.00011 0.00017 -3.14142 D109 -0.00099 0.00000 0.00005 0.00005 0.00010 -0.00089 D110 -3.14078 0.00000 -0.00004 0.00004 -0.00000 -3.14078 D111 3.13738 0.00001 0.00020 0.00013 0.00033 3.13771 D112 -0.00240 0.00001 0.00010 0.00012 0.00022 -0.00218 D113 -0.00023 -0.00000 0.00000 -0.00003 -0.00003 -0.00026 D114 -3.14151 -0.00000 0.00003 -0.00011 -0.00008 -3.14159 D115 3.14082 0.00000 -0.00002 -0.00001 -0.00003 3.14079 D116 -0.00046 -0.00000 0.00001 -0.00009 -0.00008 -0.00054 D117 0.00021 0.00000 -0.00001 0.00006 0.00004 0.00025 D118 -3.14048 0.00000 -0.00009 0.00007 -0.00002 -3.14051 D119 3.14000 0.00000 0.00008 0.00007 0.00015 3.14015 D120 -0.00069 0.00000 0.00001 0.00008 0.00008 -0.00061 D121 0.00040 -0.00000 -0.00001 -0.00007 -0.00008 0.00032 D122 3.14109 -0.00000 0.00006 -0.00008 -0.00001 3.14108 D123 -3.14151 0.00000 -0.00004 0.00002 -0.00003 -3.14153 D124 -0.00082 0.00000 0.00003 0.00001 0.00004 -0.00078 Item Value Threshold Converged? Maximum Force 0.000283 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.032542 0.000006 NO RMS Displacement 0.005820 0.000004 NO Predicted change in Energy=-2.372086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760774 -1.449711 2.596202 2 9 0 -3.558761 -1.049001 1.721286 3 9 0 -6.949194 -0.998678 -1.515347 4 8 0 -0.807364 0.387748 -1.199162 5 7 0 -2.254619 1.999733 0.853679 6 7 0 1.600171 -1.023771 0.200934 7 7 0 -2.029463 2.784792 -0.235166 8 7 0 -3.928547 3.422209 0.831094 9 7 0 8.787978 0.600357 -1.737491 10 6 0 -1.523696 -0.149662 -0.107254 11 6 0 -0.842597 -1.502962 0.256269 12 6 0 -1.428308 0.831709 1.083367 13 6 0 -2.985862 -0.391781 -0.484435 14 6 0 -0.760137 -2.418406 -0.960406 15 6 0 0.516730 -1.308196 0.863336 16 6 0 -3.938184 -0.827287 0.437423 17 6 0 -3.440634 -0.170663 -1.786167 18 6 0 2.689504 -0.893920 1.034681 19 6 0 -5.271187 -1.038505 0.125870 20 6 0 -4.767848 -0.369780 -2.152548 21 6 0 -3.392475 2.385602 1.459375 22 6 0 2.417137 -1.087924 2.370182 23 6 0 -5.661332 -0.801609 -1.184170 24 6 0 3.997316 -0.575650 0.459249 25 6 0 -3.062622 3.617928 -0.193317 26 6 0 5.147269 -0.473642 1.259168 27 6 0 4.120033 -0.365512 -0.923353 28 6 0 6.377461 -0.171714 0.702889 29 6 0 5.345844 -0.063399 -1.492092 30 6 0 6.487701 0.036522 -0.681987 31 6 0 7.751040 0.346164 -1.260245 32 1 0 -1.481437 -1.968559 1.015237 33 1 0 -0.387944 1.150711 1.193997 34 1 0 -1.758580 0.376154 2.017806 35 1 0 -0.119844 -1.976960 -1.725483 36 1 0 -1.752189 -2.582172 -1.389085 37 1 0 -0.343643 -3.388342 -0.679954 38 1 0 -1.065516 1.324100 -1.272339 39 1 0 -2.720086 0.161977 -2.525690 40 1 0 -5.974387 -1.372624 0.878324 41 1 0 -5.109032 -0.195810 -3.166254 42 1 0 -3.774319 1.894047 2.343654 43 1 0 3.090413 -1.044005 3.214437 44 1 0 -3.182886 4.398623 -0.931316 45 1 0 5.082568 -0.634763 2.330721 46 1 0 3.234123 -0.443320 -1.544070 47 1 0 7.258838 -0.096322 1.330717 48 1 0 5.429389 0.097093 -2.561789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425430 0.000000 3 F 8.749392 4.687575 0.000000 4 O 4.498900 4.261861 6.304302 0.000000 5 N 4.901800 3.427581 6.053246 2.984494 0.000000 6 N 2.573581 5.378354 8.719971 3.122320 4.942374 7 N 5.808019 4.567760 6.336976 2.858082 1.361102 8 N 6.988630 4.573938 5.845882 4.803299 2.196812 9 N 9.349849 12.927703 15.819761 9.612782 11.428533 10 C 3.770624 2.879907 5.669178 1.412163 2.465267 11 C 2.837061 3.119279 6.378358 2.386275 3.823556 12 C 3.505086 2.912533 6.370543 2.406784 1.449078 13 C 4.964557 2.371784 4.139939 2.421643 2.836302 14 C 3.987606 4.110844 6.374010 2.816688 5.004431 15 C 1.755678 4.172876 7.841808 2.980495 4.315422 16 C 5.208449 1.356991 3.592891 3.735874 3.316580 17 C 6.204269 3.617688 3.615099 2.755088 3.617464 18 C 2.543080 6.287790 9.970863 4.342904 5.731522 19 C 6.531170 2.340484 2.347527 4.869869 4.342843 20 C 7.367668 4.114587 2.357924 4.143456 4.579117 21 C 5.766410 3.448587 5.740433 4.212131 1.345540 22 C 1.710414 6.011152 10.140683 5.031425 5.801613 23 C 7.480287 3.594952 1.344285 4.997579 4.858605 24 C 3.975645 7.675357 11.131220 5.173337 6.773099 25 C 6.934027 5.068736 6.177885 4.065953 2.089885 26 C 4.688466 8.737251 12.421675 6.499464 7.814727 27 C 4.984714 8.150163 11.103114 4.992265 7.027690 28 C 6.063422 10.026728 13.535293 7.453355 8.902288 29 C 6.297529 9.517836 12.330581 6.176674 8.217432 30 C 6.764105 10.386795 13.502454 7.321804 9.090690 31 C 8.182981 11.779118 14.763825 8.558723 10.359352 32 H 2.792160 2.378943 6.102532 3.303047 4.046141 33 H 3.169846 3.894978 7.416901 2.546613 2.078734 34 H 3.164722 2.315090 6.427737 3.354673 2.058460 35 H 4.441896 4.956559 6.902261 2.518242 5.198407 36 H 4.845612 3.910080 5.434359 3.122369 5.126039 37 H 3.963739 4.644939 7.074014 3.839723 5.919056 38 H 5.098526 4.561762 6.330246 0.974039 2.527924 39 H 6.399039 4.495181 4.500362 2.338622 3.874809 40 H 6.951218 2.578868 2.611465 5.840632 5.020963 41 H 8.320624 5.198012 2.599285 4.765957 5.397032 42 H 5.640174 3.015848 5.774043 4.860381 2.130888 43 H 2.444183 6.814767 11.098046 6.059904 6.588391 44 H 7.886624 6.070765 6.607346 4.669257 3.130903 45 H 4.405965 8.672691 12.636770 6.942398 7.934515 46 H 4.926676 7.561262 10.198490 4.140441 6.468694 47 H 6.757067 10.866490 14.518350 8.467481 9.753301 48 H 7.126952 10.022231 12.470969 6.390487 8.621453 6 7 8 9 10 6 N 0.000000 7 N 5.279164 0.000000 8 N 7.122539 2.269303 0.000000 9 N 7.619701 11.137583 13.276690 0.000000 10 C 3.258465 2.980467 4.407048 10.466653 0.000000 11 C 2.489940 4.476047 5.840448 10.057187 1.558033 12 C 3.659669 2.431964 3.609089 10.601097 1.545887 13 C 4.679834 3.326778 4.143162 11.881827 1.529319 14 C 2.977377 5.404667 6.881938 10.044068 2.541277 15 C 1.301352 4.943921 6.491399 8.878086 2.539210 16 C 5.546883 4.140375 4.267702 12.989365 2.566243 17 C 5.485078 3.623772 4.471784 12.252991 2.548302 18 C 1.377912 6.116705 7.903735 6.863613 4.428204 19 C 6.871784 5.025607 4.711475 14.276488 3.858508 20 C 6.820429 4.596350 4.897523 13.596833 3.841380 21 C 6.175275 2.211024 1.325392 12.718903 3.517702 22 C 2.318876 6.446551 7.935856 7.766008 4.748494 23 C 7.395762 5.191662 4.990438 14.527705 4.324906 24 C 2.452313 6.935189 8.884844 5.399917 5.566324 25 C 6.591088 1.327887 1.355563 12.325864 4.070679 26 C 3.742246 8.022213 9.885917 4.836135 6.817173 27 C 2.836729 6.943653 9.066673 4.835849 5.706513 28 C 4.878571 8.960872 10.915426 3.515984 7.942613 29 C 4.221222 8.005448 10.176492 3.514126 7.008266 30 C 5.078555 8.960732 11.056696 2.592927 8.034144 31 C 6.468767 10.131926 12.257590 1.169452 9.359271 32 H 3.324458 4.945521 5.923060 10.937903 2.137793 33 H 3.109203 2.721638 4.222236 9.648526 2.161980 34 H 4.067188 3.309199 3.923709 11.197429 2.201711 35 H 2.752835 5.342468 7.084726 9.273187 2.815756 36 H 4.024312 5.496609 6.761532 11.015670 2.759058 37 H 3.185212 6.414624 7.843368 10.020709 3.494218 38 H 3.845636 2.034340 4.125947 9.890982 1.933733 39 H 5.244531 3.550016 4.832959 11.543352 2.716118 40 H 7.612784 5.838355 5.213263 15.121592 4.719708 41 H 7.552277 5.192207 5.519276 13.992932 4.713199 42 H 6.479974 3.238559 2.155667 13.271801 3.904997 43 H 3.361908 7.264474 8.654086 7.725785 5.755300 44 H 7.318605 2.102251 2.148368 12.584845 4.911098 45 H 4.100537 8.298078 9.995403 5.639675 7.058453 46 H 2.460033 6.311836 8.478654 5.654377 4.978706 47 H 5.844406 9.850144 11.738283 3.498218 8.899635 48 H 4.853029 8.262649 10.494714 3.494691 7.377738 11 12 13 14 15 11 C 0.000000 12 C 2.545160 0.000000 13 C 2.525263 2.526046 0.000000 14 C 1.524840 3.897013 3.047558 0.000000 15 C 1.501411 2.900135 3.863219 2.487769 0.000000 16 C 3.173644 3.077172 1.395136 3.819105 4.500993 17 C 3.563196 3.645330 1.396502 3.594341 4.896385 18 C 3.667778 4.465036 5.896579 4.266668 2.218542 19 C 4.454788 4.379752 2.452230 4.840836 5.840940 20 C 4.742795 4.802838 2.441016 4.656159 6.156538 21 C 4.803153 2.532572 3.414321 5.988576 5.411219 22 C 3.907269 4.486461 6.150273 4.791458 2.435293 23 C 5.078087 5.072272 2.795662 5.165831 6.528198 24 C 4.932126 5.639821 7.049051 5.295708 3.579718 25 C 5.599478 3.473314 4.020996 6.505934 6.180208 26 C 6.159854 6.706196 8.318334 6.603489 4.721764 27 C 5.226184 6.020328 7.119487 5.294508 4.130944 28 C 7.355333 7.879191 9.440868 7.665473 5.972059 29 C 6.589834 7.302283 8.398841 6.565954 5.515242 30 C 7.548749 8.149356 9.485298 7.657372 6.312590 31 C 8.920184 9.486237 10.790158 8.953931 7.718921 32 H 1.095869 2.801600 2.645476 2.150768 2.109935 33 H 2.850969 1.093782 3.456241 4.185520 2.640832 34 H 2.733699 1.090774 2.890874 4.204307 3.057265 35 H 2.162033 4.182145 3.502436 1.090959 2.748537 36 H 2.167773 4.227588 2.671732 1.093046 3.441571 37 H 2.163360 4.700493 3.999866 1.092198 2.729285 38 H 3.221586 2.433806 2.693096 3.767878 3.740801 39 H 3.746503 3.891339 2.131667 3.598595 4.911607 40 H 5.170997 5.056477 3.427892 5.626987 6.491454 41 H 5.623592 5.715138 3.426136 5.358972 7.008866 42 H 4.948923 2.867168 3.720855 6.212838 5.555070 43 H 4.942668 5.336535 7.143401 5.843375 3.495899 44 H 6.458794 4.456496 4.815235 7.234807 7.033897 45 H 6.337562 6.789546 8.548901 6.939027 4.842892 46 H 4.580798 5.501580 6.309810 4.493967 3.732002 47 H 8.292546 8.740076 10.408456 8.657094 6.866083 48 H 7.059705 7.800951 8.681639 6.870400 6.151466 16 17 18 19 20 16 C 0.000000 17 C 2.371300 0.000000 18 C 6.654879 6.786669 0.000000 19 C 1.385127 2.785671 8.013704 0.000000 20 C 2.757826 1.391179 8.126823 2.427289 0.000000 21 C 3.415383 4.131629 6.922869 4.127022 4.746553 22 C 6.647827 7.240863 1.376729 8.009352 8.520260 23 C 2.366318 2.385790 8.641081 1.387277 1.386559 24 C 7.939518 7.780039 1.463826 9.286039 9.148331 25 C 4.574316 4.127165 7.412941 5.163527 4.759012 26 C 9.129392 9.116904 2.503525 10.495126 10.486188 27 C 8.185341 7.612234 2.481839 9.473585 8.972479 28 C 10.339863 10.128691 3.772624 11.695096 11.506983 29 C 9.513134 8.792052 3.759053 10.783783 10.139864 30 C 10.521328 9.991696 4.270711 11.835530 11.358478 31 C 11.870005 11.215938 5.694176 13.168790 12.571051 32 H 2.769834 3.862480 4.307200 4.002272 4.836472 33 H 4.133895 4.466131 3.698187 5.457072 5.717939 34 H 2.948992 4.195060 4.729173 4.233095 5.196534 35 H 4.536478 3.780746 4.084595 5.553786 4.936533 36 H 3.345792 2.970504 5.334179 4.130538 3.817297 37 H 4.552830 4.600926 4.285102 5.518313 5.554623 38 H 3.975420 2.852984 4.933775 5.022406 4.165484 39 H 3.352975 1.084772 6.561618 3.870406 2.148331 40 H 2.153580 3.868350 8.678514 1.082734 3.412861 41 H 3.841372 2.165369 8.885516 3.402133 1.083638 42 H 3.326594 4.629233 7.160111 3.969766 5.131066 43 H 7.560420 8.271840 2.221393 8.913789 9.539988 44 H 5.454727 4.655704 8.146233 5.919544 5.171187 45 H 9.219306 9.476767 2.733795 10.593612 10.825923 46 H 7.450888 6.684709 2.673875 8.688110 8.025410 47 H 11.256358 11.144469 4.647861 12.623031 12.523941 48 H 9.879331 8.907895 4.628571 11.091232 10.216119 21 22 23 24 25 21 C 0.000000 22 C 6.829828 0.000000 23 C 4.721690 8.830462 0.000000 24 C 8.023608 2.532005 9.800069 0.000000 25 C 2.087778 7.664484 5.221819 8.237394 0.000000 26 C 9.007919 3.010866 11.086177 1.404517 9.287247 27 C 8.347683 3.777447 9.794555 1.403854 8.245682 28 C 10.127378 4.393571 12.202061 2.426441 10.211744 29 C 9.542902 4.954203 11.036199 2.426656 9.270452 30 C 10.378897 5.210529 12.188259 2.806991 10.211461 31 C 11.650475 6.609624 13.461608 4.230467 11.348042 32 H 4.775777 4.220222 4.865253 5.680321 5.930394 33 H 3.259232 3.776688 6.105396 4.769767 3.894316 34 H 2.649404 4.438954 5.183748 6.038656 4.135056 35 H 6.315488 4.899094 5.690568 4.867004 6.504632 36 H 5.956764 5.809315 4.300441 6.363903 6.448901 37 H 6.870993 4.713509 5.934916 5.296503 7.531101 38 H 3.742163 5.587011 5.064379 5.678003 3.227130 39 H 4.612738 7.205753 3.373292 7.387655 4.183407 40 H 4.596537 8.527858 2.162856 10.012274 5.876427 41 H 5.568366 9.385692 2.144921 9.808880 5.250786 42 H 1.081379 6.872190 4.824201 8.369510 3.148729 43 H 7.541240 1.080738 9.797935 2.938177 8.438379 44 H 3.132344 8.506606 5.766198 8.844906 1.081014 45 H 9.039259 2.703966 11.305471 2.164179 9.528916 46 H 7.806106 4.050228 8.909939 2.147850 7.613624 47 H 10.937412 5.050330 13.181535 3.409801 11.074785 48 H 9.961542 5.899344 11.212029 3.410292 9.493165 26 27 28 29 30 26 C 0.000000 27 C 2.414602 0.000000 28 C 1.383466 2.788942 0.000000 29 C 2.788756 1.384683 2.427737 0.000000 30 C 2.413527 2.413657 1.404777 1.403600 0.000000 31 C 3.714720 3.715399 2.451289 2.450809 1.423476 32 H 6.799560 6.140387 8.067743 7.518516 8.390952 33 H 5.768999 5.206146 6.910911 6.447128 7.213545 34 H 6.999174 6.615026 8.259802 7.936336 8.683628 35 H 6.237835 4.606163 7.167347 5.795682 6.985889 36 H 7.685158 6.293924 8.733720 7.532389 8.674868 37 H 6.511973 5.396402 7.578403 6.639659 7.641791 38 H 6.945438 5.465025 7.844545 6.563458 7.684886 39 H 8.753539 7.045067 9.659215 8.135008 9.391397 40 H 11.164427 10.303282 12.411329 11.639611 12.638192 41 H 11.173776 9.499213 12.120659 10.588899 11.862116 42 H 9.293912 8.837406 10.488952 10.085728 10.858820 43 H 2.894658 4.317612 4.227700 5.310364 5.281215 44 H 9.895892 8.719499 10.721886 9.641750 10.611802 45 H 1.085528 3.404109 2.130961 3.874231 3.391376 46 H 3.393993 1.084518 3.873392 2.146254 3.399883 47 H 2.146209 3.873679 1.084748 3.410114 2.159462 48 H 3.873635 2.147764 3.410165 1.084892 2.158089 31 32 33 34 35 31 C 0.000000 32 H 9.786439 0.000000 33 H 8.538949 3.310215 0.000000 34 H 10.058797 2.565079 1.776863 0.000000 35 H 8.219742 3.060319 4.286907 4.715380 0.000000 36 H 9.945004 2.496115 4.740031 4.512054 1.773131 37 H 8.933486 2.486772 4.910872 4.842663 1.770654 38 H 8.870635 4.030830 2.563588 3.493421 3.463615 39 H 10.548922 4.314116 4.500284 4.649055 3.460729 40 H 13.996965 4.534367 6.138014 4.704218 6.435892 41 H 13.011843 5.812655 6.566094 6.198964 5.490020 42 H 12.174479 4.684199 3.652643 2.544284 6.700579 43 H 6.608842 5.156848 4.582349 5.192448 5.964810 44 H 11.665391 6.872044 4.783052 5.187121 7.117653 45 H 4.580174 6.826101 5.865710 6.922512 6.731966 46 H 4.594168 5.577895 4.812205 6.187534 3.692432 47 H 2.674162 8.944115 7.749004 9.055891 8.205005 48 H 2.673222 8.051183 7.004099 8.527454 5.982900 36 37 38 39 40 36 H 0.000000 37 H 1.771095 0.000000 38 H 3.967884 4.804074 0.000000 39 H 3.123947 4.653922 2.378870 0.000000 40 H 4.942783 6.180342 5.999556 4.953058 0.000000 41 H 4.485694 6.251630 4.716679 2.499079 4.300273 42 H 6.169188 6.986800 4.553884 5.274654 4.202217 43 H 6.856322 5.696924 6.558264 8.256231 9.366750 44 H 7.140584 8.292243 3.748632 4.550316 6.661423 45 H 8.021424 6.788971 7.390407 9.225016 11.176320 46 H 5.427892 4.713837 4.656663 6.064864 9.567040 47 H 9.735264 8.525134 8.836763 10.701286 13.302325 48 H 7.754273 7.001247 6.734391 8.149814 12.001689 41 42 43 44 45 41 H 0.000000 42 H 6.042189 0.000000 43 H 10.424181 7.517644 0.000000 44 H 5.460201 4.165107 9.282443 0.000000 45 H 11.587844 9.210836 2.217456 10.212423 0.000000 46 H 8.502999 8.348410 4.798423 8.062127 4.297371 47 H 13.160428 11.256917 4.671432 11.590985 2.454808 48 H 10.559805 10.583037 6.335432 9.763856 4.959088 46 47 48 46 H 0.000000 47 H 4.958138 0.000000 48 H 2.479313 4.305333 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): 0.2931887 0.0606414 0.0594120 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 3101.8989021834 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.000381 -0.000058 0.000539 Rot= 1.000000 0.000037 -0.000010 0.000052 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= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2454 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2609 2180. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942182 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 0.000000530 -0.000015334 0.000045147 2 9 -0.000026744 0.000005742 0.000077024 3 9 0.000118947 0.000023878 0.000031616 4 8 -0.000005886 0.000064495 0.000061702 5 7 0.000114792 -0.000041128 -0.000045642 6 7 -0.000091541 -0.000004361 0.000040303 7 7 0.000042795 -0.000011525 -0.000006949 8 7 0.000083662 -0.000083956 0.000034526 9 7 0.000032757 -0.000002284 0.000056109 10 6 0.000009505 0.000100976 -0.000050415 11 6 0.000030348 -0.000103396 0.000020482 12 6 -0.000048397 0.000056412 0.000057309 13 6 -0.000039933 -0.000034197 0.000024131 14 6 -0.000011216 -0.000057383 -0.000047557 15 6 0.000002837 0.000022544 -0.000059253 16 6 -0.000091506 -0.000018918 -0.000108935 17 6 -0.000086441 0.000006362 -0.000100916 18 6 -0.000017340 -0.000026171 0.000045632 19 6 0.000103925 0.000005480 0.000088008 20 6 0.000067762 0.000006818 0.000017081 21 6 -0.000166300 0.000044791 0.000085108 22 6 0.000053158 0.000016908 -0.000029524 23 6 -0.000173299 -0.000021123 -0.000085575 24 6 0.000049749 -0.000005523 0.000066824 25 6 -0.000016264 0.000039127 -0.000042720 26 6 0.000042691 0.000018930 0.000046217 27 6 0.000062753 0.000011249 -0.000189870 28 6 -0.000030240 -0.000025730 0.000085880 29 6 -0.000060483 -0.000005575 -0.000009116 30 6 0.000037166 0.000005222 0.000020228 31 6 -0.000118917 -0.000001406 -0.000093809 32 1 0.000017732 0.000030245 -0.000019818 33 1 0.000000808 0.000001936 -0.000007095 34 1 0.000045888 0.000024455 -0.000016541 35 1 0.000012614 0.000012345 0.000001184 36 1 0.000024915 0.000002329 0.000010458 37 1 -0.000007887 0.000017788 -0.000006904 38 1 -0.000012087 -0.000026529 0.000003370 39 1 0.000010408 0.000013462 0.000030087 40 1 -0.000019247 -0.000003478 -0.000001427 41 1 -0.000016260 0.000001688 -0.000017955 42 1 0.000020047 -0.000042356 -0.000012230 43 1 0.000016044 -0.000023703 0.000000604 44 1 0.000010515 -0.000006230 0.000003233 45 1 -0.000002078 0.000017199 -0.000003762 46 1 0.000036927 0.000010220 0.000008461 47 1 -0.000000865 -0.000004381 0.000023051 48 1 -0.000006342 0.000004085 -0.000027762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189870 RMS 0.000051345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159168 RMS 0.000034701 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= -2.40D-06 DEPred=-2.37D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 5.0454D-01 5.1948D-02 Trust test= 1.01D+00 RLast= 1.73D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00276 0.00349 0.00465 0.00657 0.00892 Eigenvalues --- 0.00957 0.01083 0.01285 0.01492 0.01608 Eigenvalues --- 0.01679 0.01704 0.01759 0.01801 0.01947 Eigenvalues --- 0.02040 0.02044 0.02120 0.02128 0.02145 Eigenvalues --- 0.02166 0.02171 0.02173 0.02190 0.02205 Eigenvalues --- 0.02213 0.02220 0.02232 0.02247 0.02259 Eigenvalues --- 0.02262 0.02273 0.02360 0.02457 0.02483 Eigenvalues --- 0.02548 0.02796 0.03480 0.03903 0.04955 Eigenvalues --- 0.05000 0.05417 0.05554 0.05644 0.05681 Eigenvalues --- 0.05940 0.06688 0.07380 0.09294 0.12767 Eigenvalues --- 0.14967 0.15978 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16018 0.16137 0.16178 0.16949 Eigenvalues --- 0.17378 0.18877 0.19658 0.21956 0.22264 Eigenvalues --- 0.22390 0.22754 0.23316 0.23548 0.23758 Eigenvalues --- 0.24214 0.24483 0.24749 0.24882 0.24950 Eigenvalues --- 0.24999 0.25000 0.25161 0.25485 0.27166 Eigenvalues --- 0.27707 0.27973 0.28522 0.29219 0.29457 Eigenvalues --- 0.30309 0.32349 0.33053 0.33266 0.34311 Eigenvalues --- 0.34344 0.34518 0.34585 0.34846 0.35223 Eigenvalues --- 0.35321 0.35377 0.35386 0.35468 0.35524 Eigenvalues --- 0.35628 0.35695 0.35815 0.35906 0.36157 Eigenvalues --- 0.36556 0.39553 0.41412 0.41946 0.42218 Eigenvalues --- 0.42903 0.42992 0.44622 0.45074 0.46041 Eigenvalues --- 0.46535 0.46700 0.46971 0.47057 0.47499 Eigenvalues --- 0.47756 0.48113 0.48467 0.50577 0.51236 Eigenvalues --- 0.52417 0.53019 0.54805 0.55948 0.59096 Eigenvalues --- 0.61590 0.64303 1.22252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.51103393D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16305 -0.39311 -0.48564 -0.29078 0.05133 RFO-DIIS coefs: -0.02057 -0.02428 Iteration 1 RMS(Cart)= 0.00801131 RMS(Int)= 0.00002107 Iteration 2 RMS(Cart)= 0.00003528 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 3.31775 0.00005 -0.00085 0.00039 -0.00045 3.31730 R2 3.23221 0.00004 0.00022 0.00010 0.00032 3.23253 R3 2.56434 0.00007 -0.00019 0.00021 0.00002 2.56436 R4 2.54033 -0.00013 0.00022 -0.00032 -0.00010 2.54023 R5 2.66860 -0.00004 0.00049 -0.00032 0.00017 2.66877 R6 1.84067 -0.00002 0.00003 -0.00006 -0.00004 1.84063 R7 2.57211 0.00001 0.00023 -0.00012 0.00011 2.57222 R8 2.73836 -0.00013 0.00021 -0.00042 -0.00020 2.73816 R9 2.54270 0.00006 -0.00038 0.00027 -0.00011 2.54260 R10 2.45920 -0.00005 0.00009 -0.00014 -0.00005 2.45915 R11 2.60388 0.00004 -0.00023 0.00007 -0.00017 2.60371 R12 2.50934 0.00000 0.00002 0.00003 0.00005 2.50940 R13 2.50463 -0.00006 0.00019 -0.00026 -0.00007 2.50455 R14 2.56164 0.00004 -0.00013 0.00006 -0.00007 2.56157 R15 2.20994 0.00001 -0.00012 0.00001 -0.00011 2.20984 R16 2.94426 0.00012 -0.00033 0.00040 0.00007 2.94433 R17 2.92130 0.00001 -0.00004 0.00005 0.00002 2.92132 R18 2.88999 0.00016 -0.00049 0.00069 0.00020 2.89020 R19 2.88153 0.00004 -0.00003 0.00013 0.00010 2.88163 R20 2.83726 0.00002 0.00014 -0.00002 0.00012 2.83738 R21 2.07089 -0.00004 0.00031 -0.00011 0.00020 2.07110 R22 2.06695 0.00000 0.00000 0.00002 0.00002 2.06697 R23 2.06126 -0.00004 0.00018 -0.00018 -0.00000 2.06126 R24 2.63642 0.00005 0.00001 0.00016 0.00017 2.63659 R25 2.63901 0.00008 -0.00042 0.00023 -0.00018 2.63882 R26 2.06161 0.00001 -0.00015 0.00006 -0.00009 2.06153 R27 2.06556 -0.00003 0.00008 -0.00010 -0.00002 2.06554 R28 2.06396 -0.00002 0.00005 -0.00006 -0.00001 2.06395 R29 2.61751 -0.00006 0.00005 -0.00012 -0.00007 2.61744 R30 2.62895 -0.00003 0.00021 -0.00011 0.00010 2.62905 R31 2.04992 -0.00001 0.00006 -0.00003 0.00003 2.04995 R32 2.60164 -0.00003 0.00007 -0.00007 0.00000 2.60164 R33 2.76623 0.00005 0.00004 0.00012 0.00016 2.76639 R34 2.62157 0.00006 -0.00003 0.00011 0.00008 2.62165 R35 2.04607 0.00001 -0.00002 0.00004 0.00002 2.04609 R36 2.62022 0.00001 -0.00018 0.00005 -0.00013 2.62008 R37 2.04778 0.00002 -0.00006 0.00006 0.00000 2.04778 R38 2.04351 -0.00000 0.00016 -0.00004 0.00012 2.04363 R39 2.04230 0.00001 0.00000 0.00002 0.00002 2.04232 R40 2.65415 0.00002 -0.00014 0.00004 -0.00010 2.65405 R41 2.65290 0.00015 -0.00023 0.00032 0.00009 2.65299 R42 2.04282 -0.00000 0.00014 -0.00006 0.00007 2.04289 R43 2.61437 -0.00007 -0.00002 -0.00011 -0.00013 2.61424 R44 2.05135 -0.00001 0.00017 -0.00004 0.00013 2.05148 R45 2.61667 -0.00009 0.00015 -0.00019 -0.00004 2.61663 R46 2.04944 -0.00004 0.00006 -0.00009 -0.00003 2.04942 R47 2.65464 0.00009 -0.00016 0.00018 0.00001 2.65466 R48 2.04988 0.00001 0.00006 0.00002 0.00009 2.04996 R49 2.65242 0.00002 -0.00013 0.00005 -0.00008 2.65234 R50 2.05015 0.00003 0.00003 0.00007 0.00010 2.05025 R51 2.68998 -0.00006 0.00028 -0.00015 0.00013 2.69011 A1 1.55793 0.00001 0.00018 -0.00007 0.00012 1.55805 A2 1.86448 -0.00002 0.00007 -0.00027 -0.00019 1.86429 A3 2.09138 -0.00001 0.00049 -0.00032 0.00017 2.09155 A4 1.91197 0.00005 -0.00009 0.00025 0.00017 1.91213 A5 2.26793 -0.00004 -0.00052 -0.00002 -0.00055 2.26738 A6 1.95066 0.00003 0.00007 0.00011 0.00018 1.95084 A7 1.78029 -0.00003 0.00048 -0.00039 0.00009 1.78038 A8 1.78522 0.00006 0.00066 -0.00013 0.00052 1.78574 A9 1.86420 0.00003 0.00049 -0.00012 0.00038 1.86457 A10 1.89931 -0.00004 0.00022 -0.00082 -0.00060 1.89871 A11 1.93321 -0.00001 0.00004 -0.00024 -0.00020 1.93301 A12 1.92275 -0.00003 0.00033 -0.00018 0.00015 1.92290 A13 1.91557 -0.00000 -0.00017 0.00023 0.00006 1.91564 A14 1.92778 0.00005 -0.00086 0.00107 0.00021 1.92799 A15 1.93792 0.00004 -0.00006 0.00022 0.00016 1.93808 A16 1.95783 -0.00000 0.00017 -0.00019 -0.00002 1.95781 A17 1.85021 -0.00002 0.00008 -0.00024 -0.00016 1.85005 A18 1.93001 -0.00003 0.00024 -0.00022 0.00002 1.93003 A19 1.90611 0.00001 -0.00028 0.00037 0.00008 1.90619 A20 1.87850 0.00001 -0.00017 0.00008 -0.00009 1.87841 A21 1.93311 -0.00007 -0.00005 -0.00034 -0.00040 1.93271 A22 1.90005 0.00001 0.00052 -0.00028 0.00025 1.90029 A23 1.87525 0.00003 -0.00060 0.00051 -0.00010 1.87515 A24 1.89836 0.00002 0.00040 -0.00025 0.00014 1.89851 A25 1.95626 0.00002 -0.00042 0.00048 0.00006 1.95632 A26 1.89986 -0.00002 0.00018 -0.00013 0.00005 1.89991 A27 2.14014 0.00009 -0.00074 0.00078 0.00005 2.14019 A28 2.11318 -0.00005 0.00039 -0.00050 -0.00011 2.11307 A29 2.02981 -0.00004 0.00034 -0.00027 0.00007 2.02988 A30 1.92663 -0.00002 -0.00022 -0.00013 -0.00035 1.92628 A31 1.93242 0.00000 -0.00004 0.00006 0.00002 1.93244 A32 1.92718 -0.00000 0.00019 -0.00004 0.00014 1.92732 A33 1.89470 0.00001 0.00003 0.00010 0.00013 1.89483 A34 1.89190 0.00001 0.00000 0.00000 0.00001 1.89190 A35 1.88994 -0.00000 0.00004 0.00002 0.00006 1.89000 A36 1.98700 -0.00003 0.00001 -0.00008 -0.00007 1.98693 A37 2.11118 0.00006 0.00037 0.00016 0.00053 2.11171 A38 2.18500 -0.00003 -0.00038 -0.00008 -0.00046 2.18454 A39 2.07750 0.00004 -0.00022 0.00034 0.00012 2.07762 A40 2.04539 -0.00006 0.00048 -0.00046 0.00003 2.04541 A41 2.16023 0.00002 -0.00027 0.00012 -0.00015 2.16009 A42 2.13353 0.00002 -0.00014 0.00016 0.00002 2.13356 A43 2.05749 -0.00004 0.00012 -0.00035 -0.00022 2.05727 A44 2.09214 0.00002 0.00001 0.00019 0.00020 2.09234 A45 2.00124 -0.00000 -0.00001 -0.00002 -0.00002 2.00122 A46 2.08167 0.00007 -0.00013 0.00020 0.00007 2.08174 A47 2.20027 -0.00007 0.00014 -0.00018 -0.00004 2.20022 A48 2.04543 0.00001 0.00000 0.00009 0.00009 2.04552 A49 2.11270 0.00001 0.00001 0.00006 0.00007 2.11277 A50 2.12505 -0.00002 -0.00001 -0.00015 -0.00016 2.12490 A51 2.06622 0.00000 -0.00006 0.00004 -0.00002 2.06620 A52 2.12206 0.00001 -0.00007 0.00010 0.00003 2.12209 A53 2.09491 -0.00001 0.00013 -0.00014 -0.00001 2.09490 A54 1.93151 -0.00006 -0.00029 -0.00009 -0.00038 1.93112 A55 2.13690 -0.00001 0.00027 -0.00019 0.00008 2.13698 A56 2.21471 0.00007 0.00003 0.00028 0.00032 2.21503 A57 1.92792 -0.00001 -0.00026 0.00005 -0.00021 1.92771 A58 2.10442 0.00001 0.00012 0.00003 0.00015 2.10457 A59 2.25083 -0.00000 0.00013 -0.00009 0.00005 2.25087 A60 2.06808 0.00000 -0.00017 0.00007 -0.00010 2.06798 A61 2.08397 0.00001 0.00004 0.00006 0.00011 2.08407 A62 2.13114 -0.00001 0.00012 -0.00014 -0.00001 2.13113 A63 2.12163 -0.00009 0.00016 -0.00030 -0.00014 2.12149 A64 2.09185 0.00006 0.00001 0.00014 0.00015 2.09200 A65 2.06971 0.00003 -0.00017 0.00016 -0.00001 2.06969 A66 2.01556 -0.00002 -0.00076 0.00035 -0.00041 2.01515 A67 2.11549 -0.00000 0.00043 -0.00024 0.00018 2.11567 A68 2.15211 0.00002 0.00033 -0.00010 0.00023 2.15234 A69 2.11168 -0.00002 0.00009 -0.00009 0.00000 2.11168 A70 2.09742 0.00001 -0.00006 0.00004 -0.00003 2.09740 A71 2.07408 0.00001 -0.00003 0.00006 0.00003 2.07411 A72 2.11129 -0.00002 -0.00004 -0.00007 -0.00010 2.11119 A73 2.07320 0.00002 -0.00003 0.00006 0.00002 2.07322 A74 2.09869 -0.00001 0.00007 0.00001 0.00008 2.09877 A75 2.09269 -0.00002 0.00024 -0.00010 0.00014 2.09283 A76 2.10012 -0.00001 -0.00000 -0.00003 -0.00003 2.10008 A77 2.09037 0.00003 -0.00024 0.00013 -0.00010 2.09027 A78 2.09284 -0.00003 0.00031 -0.00013 0.00018 2.09302 A79 2.10068 0.00001 -0.00008 0.00003 -0.00005 2.10063 A80 2.08967 0.00003 -0.00023 0.00010 -0.00013 2.08954 A81 2.08816 0.00006 -0.00044 0.00024 -0.00021 2.08796 A82 2.09713 0.00000 0.00021 -0.00001 0.00020 2.09733 A83 2.09789 -0.00006 0.00023 -0.00022 0.00001 2.09790 A84 3.14362 -0.00014 0.00271 -0.00822 -0.00551 3.13810 A85 3.14192 0.00001 -0.00024 0.00045 0.00021 3.14213 D1 0.00735 0.00001 -0.00012 0.00043 0.00031 0.00766 D2 -3.13046 0.00000 0.00008 0.00001 0.00008 -3.13037 D3 -0.00657 -0.00001 0.00036 -0.00055 -0.00019 -0.00677 D4 3.14147 0.00001 0.00086 0.00026 0.00112 -3.14060 D5 -2.87810 0.00001 -0.00386 0.00066 -0.00320 -2.88130 D6 -0.80272 -0.00003 -0.00309 -0.00005 -0.00313 -0.80585 D7 1.31972 -0.00000 -0.00399 0.00059 -0.00339 1.31632 D8 3.00763 -0.00001 -0.00043 -0.00013 -0.00055 3.00707 D9 0.01528 0.00000 0.00040 0.00040 0.00080 0.01609 D10 -1.03226 -0.00001 0.00022 -0.00043 -0.00021 -1.03247 D11 1.05421 -0.00002 0.00100 -0.00113 -0.00012 1.05409 D12 3.10901 -0.00002 0.00116 -0.00115 0.00002 3.10903 D13 1.92554 -0.00001 -0.00073 -0.00107 -0.00180 1.92374 D14 -2.27118 -0.00002 0.00005 -0.00176 -0.00170 -2.27288 D15 -0.21638 -0.00002 0.00021 -0.00178 -0.00157 -0.21795 D16 -0.02195 -0.00001 -0.00036 -0.00053 -0.00089 -0.02284 D17 3.13065 -0.00002 -0.00138 -0.00061 -0.00199 3.12866 D18 -2.99449 0.00000 0.00046 0.00010 0.00056 -2.99393 D19 0.15811 -0.00001 -0.00056 0.00001 -0.00055 0.15756 D20 -0.00587 -0.00000 -0.00016 -0.00017 -0.00033 -0.00620 D21 3.13175 0.00000 -0.00036 0.00027 -0.00009 3.13166 D22 0.00063 -0.00000 0.00045 -0.00027 0.00018 0.00081 D23 3.14028 -0.00000 -0.00048 -0.00004 -0.00051 3.13976 D24 -0.00428 0.00000 -0.00032 -0.00016 -0.00049 -0.00477 D25 3.12886 -0.00000 -0.00033 -0.00008 -0.00041 3.12845 D26 0.01779 0.00000 0.00016 0.00039 0.00054 0.01834 D27 -3.13542 0.00002 0.00124 0.00047 0.00171 -3.13371 D28 -0.00824 -0.00000 0.00012 -0.00014 -0.00002 -0.00826 D29 -3.14118 -0.00000 0.00013 -0.00022 -0.00010 -3.14127 D30 -0.95000 -0.00001 0.00060 -0.00005 0.00055 -0.94944 D31 1.21937 -0.00002 0.00099 -0.00031 0.00068 1.22005 D32 -3.01816 -0.00002 0.00092 -0.00046 0.00046 -3.01770 D33 -3.01008 0.00004 -0.00012 0.00109 0.00097 -3.00911 D34 -0.84071 0.00002 0.00027 0.00083 0.00109 -0.83961 D35 1.20494 0.00002 0.00020 0.00068 0.00088 1.20582 D36 1.14673 -0.00001 0.00085 -0.00028 0.00057 1.14730 D37 -2.96708 -0.00002 0.00124 -0.00054 0.00069 -2.96639 D38 -0.92144 -0.00002 0.00117 -0.00069 0.00048 -0.92096 D39 1.27925 -0.00001 0.00176 -0.00087 0.00089 1.28014 D40 -0.80823 0.00000 0.00090 -0.00017 0.00074 -0.80749 D41 -2.90981 -0.00000 0.00068 -0.00014 0.00054 -2.90927 D42 -2.96561 -0.00001 0.00267 -0.00159 0.00108 -2.96453 D43 1.23009 0.00000 0.00181 -0.00088 0.00093 1.23102 D44 -0.87149 -0.00000 0.00159 -0.00086 0.00073 -0.87076 D45 -0.84649 -0.00000 0.00212 -0.00072 0.00140 -0.84509 D46 -2.93397 0.00001 0.00126 -0.00001 0.00125 -2.93273 D47 1.24763 0.00001 0.00103 0.00002 0.00105 1.24868 D48 -3.05876 0.00003 0.00525 -0.00110 0.00415 -3.05461 D49 0.07124 0.00003 0.00450 -0.00049 0.00401 0.07526 D50 1.17021 0.00001 0.00472 -0.00095 0.00377 1.17398 D51 -1.98297 0.00000 0.00397 -0.00034 0.00363 -1.97934 D52 -0.95315 0.00001 0.00498 -0.00158 0.00340 -0.94975 D53 2.17685 0.00001 0.00424 -0.00097 0.00327 2.18012 D54 1.11696 0.00000 -0.00166 0.00029 -0.00137 1.11559 D55 -0.98160 0.00000 -0.00153 0.00021 -0.00131 -0.98291 D56 -3.07456 -0.00000 -0.00168 0.00019 -0.00149 -3.07605 D57 -1.06812 0.00000 -0.00201 0.00054 -0.00147 -1.06958 D58 3.11651 -0.00000 -0.00187 0.00046 -0.00141 3.11510 D59 1.02355 -0.00000 -0.00202 0.00043 -0.00159 1.02196 D60 -3.13212 0.00000 -0.00177 0.00035 -0.00142 -3.13354 D61 1.05251 -0.00000 -0.00163 0.00027 -0.00136 1.05115 D62 -1.04045 -0.00000 -0.00178 0.00024 -0.00154 -1.04199 D63 1.78253 -0.00002 -0.00409 -0.00024 -0.00433 1.77821 D64 -1.35482 -0.00003 -0.00387 -0.00071 -0.00458 -1.35940 D65 -2.32689 0.00000 -0.00387 -0.00026 -0.00413 -2.33102 D66 0.81894 -0.00000 -0.00365 -0.00073 -0.00438 0.81456 D67 -0.24612 0.00000 -0.00418 0.00011 -0.00407 -0.25019 D68 2.89971 -0.00000 -0.00396 -0.00036 -0.00432 2.89539 D69 -0.00187 0.00002 -0.00039 0.00067 0.00028 -0.00159 D70 3.12740 0.00000 -0.00073 0.00042 -0.00031 3.12709 D71 -3.13239 0.00002 0.00032 0.00009 0.00041 -3.13198 D72 -0.00312 0.00000 -0.00002 -0.00016 -0.00018 -0.00330 D73 -3.12981 -0.00001 0.00055 -0.00059 -0.00004 -3.12985 D74 0.01804 -0.00001 0.00080 -0.00077 0.00003 0.01807 D75 0.00090 -0.00001 -0.00016 -0.00002 -0.00017 0.00072 D76 -3.13444 -0.00001 0.00009 -0.00020 -0.00010 -3.13454 D77 3.13287 -0.00001 -0.00024 -0.00002 -0.00026 3.13261 D78 -0.00668 -0.00001 -0.00026 -0.00003 -0.00029 -0.00697 D79 0.00338 0.00000 0.00009 0.00022 0.00032 0.00370 D80 -3.13616 0.00001 0.00008 0.00021 0.00029 -3.13588 D81 0.00087 0.00001 0.00025 0.00011 0.00036 0.00123 D82 -3.14051 0.00000 -0.00010 0.00006 -0.00004 -3.14055 D83 3.13608 0.00001 -0.00001 0.00029 0.00029 3.13637 D84 -0.00530 0.00000 -0.00036 0.00024 -0.00012 -0.00542 D85 0.00491 0.00001 -0.00053 0.00059 0.00006 0.00496 D86 3.13936 -0.00001 -0.00109 -0.00030 -0.00140 3.13796 D87 -3.13458 0.00001 0.00046 0.00034 0.00080 -3.13378 D88 -0.00012 -0.00001 -0.00010 -0.00056 -0.00065 -0.00078 D89 -3.10625 -0.00004 -0.00686 -0.00180 -0.00866 -3.11491 D90 0.03481 -0.00004 -0.00679 -0.00182 -0.00861 0.02621 D91 0.03315 -0.00004 -0.00790 -0.00154 -0.00944 0.02371 D92 -3.10897 -0.00004 -0.00783 -0.00155 -0.00939 -3.11836 D93 3.14127 0.00000 0.00029 -0.00009 0.00020 3.14147 D94 -0.00141 -0.00001 0.00000 -0.00012 -0.00012 -0.00153 D95 -0.00238 -0.00000 0.00030 -0.00007 0.00024 -0.00215 D96 3.13812 -0.00001 0.00002 -0.00010 -0.00008 3.13804 D97 3.13988 -0.00001 -0.00046 -0.00007 -0.00053 3.13935 D98 -0.00061 0.00000 -0.00017 -0.00004 -0.00021 -0.00082 D99 -0.00192 -0.00000 -0.00012 -0.00002 -0.00014 -0.00205 D100 3.14078 0.00000 0.00018 0.00001 0.00019 3.14096 D101 -3.14118 -0.00000 -0.00032 -0.00015 -0.00047 3.14154 D102 0.00345 -0.00001 -0.00081 -0.00032 -0.00112 0.00233 D103 0.00094 -0.00000 -0.00039 -0.00013 -0.00052 0.00042 D104 -3.13762 -0.00001 -0.00088 -0.00030 -0.00118 -3.13879 D105 -3.14144 0.00000 0.00025 0.00014 0.00039 -3.14105 D106 0.00069 0.00000 0.00027 0.00007 0.00034 0.00103 D107 -0.00036 0.00000 0.00032 0.00013 0.00044 0.00008 D108 -3.14142 0.00000 0.00034 0.00005 0.00039 -3.14103 D109 -0.00089 0.00000 0.00020 0.00005 0.00025 -0.00064 D110 -3.14078 -0.00000 -0.00005 -0.00002 -0.00007 -3.14085 D111 3.13771 0.00001 0.00068 0.00022 0.00090 3.13861 D112 -0.00218 0.00001 0.00043 0.00015 0.00058 -0.00161 D113 -0.00026 -0.00000 -0.00005 -0.00004 -0.00009 -0.00035 D114 -3.14159 -0.00000 -0.00012 -0.00009 -0.00020 3.14139 D115 3.14079 0.00000 -0.00008 0.00003 -0.00004 3.14075 D116 -0.00054 -0.00000 -0.00014 -0.00001 -0.00015 -0.00069 D117 0.00025 0.00000 0.00008 0.00003 0.00011 0.00036 D118 -3.14051 0.00000 -0.00010 0.00001 -0.00009 -3.14060 D119 3.14015 0.00000 0.00032 0.00011 0.00043 3.14058 D120 -0.00061 0.00000 0.00014 0.00009 0.00023 -0.00038 D121 0.00032 -0.00000 -0.00015 -0.00004 -0.00019 0.00014 D122 3.14108 -0.00000 0.00003 -0.00002 0.00001 3.14109 D123 -3.14153 0.00000 -0.00008 0.00001 -0.00008 3.14158 D124 -0.00078 0.00000 0.00010 0.00002 0.00012 -0.00066 Item Value Threshold Converged? Maximum Force 0.000159 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.050953 0.000006 NO RMS Displacement 0.008010 0.000004 NO Predicted change in Energy=-2.162085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760550 -1.444647 2.594490 2 9 0 -3.560332 -1.044229 1.721744 3 9 0 -6.948860 -0.998002 -1.516828 4 8 0 -0.808701 0.393842 -1.197989 5 7 0 -2.258121 1.998481 0.858405 6 7 0 1.601477 -1.022868 0.199333 7 7 0 -2.035624 2.786162 -0.229165 8 7 0 -3.935870 3.415924 0.838930 9 7 0 8.795218 0.588953 -1.732539 10 6 0 -1.524024 -0.147285 -0.107141 11 6 0 -0.841333 -1.500656 0.253283 12 6 0 -1.429209 0.831897 1.085339 13 6 0 -2.986076 -0.390135 -0.484731 14 6 0 -0.757152 -2.413166 -0.965542 15 6 0 0.517504 -1.305631 0.861524 16 6 0 -3.938890 -0.824555 0.437265 17 6 0 -3.440102 -0.170654 -1.786897 18 6 0 2.690402 -0.891974 1.033302 19 6 0 -5.271701 -1.035966 0.125191 20 6 0 -4.767110 -0.370452 -2.153855 21 6 0 -3.397136 2.379377 1.464946 22 6 0 2.417336 -1.083665 2.368994 23 6 0 -5.661119 -0.800867 -1.185433 24 6 0 3.998860 -0.575925 0.457903 25 6 0 -3.070962 3.616532 -0.185347 26 6 0 5.146408 -0.462934 1.259705 27 6 0 4.124641 -0.379110 -0.926433 28 6 0 6.377285 -0.163823 0.703597 29 6 0 5.351264 -0.079854 -1.494876 30 6 0 6.490832 0.030731 -0.683007 31 6 0 7.754964 0.337548 -1.261205 32 1 0 -1.479987 -1.968812 1.010988 33 1 0 -0.389343 1.152652 1.195683 34 1 0 -1.757890 0.374012 2.019199 35 1 0 -0.118181 -1.968172 -1.729604 36 1 0 -1.748950 -2.578297 -1.394255 37 1 0 -0.338127 -3.382739 -0.687627 38 1 0 -1.070497 1.329217 -1.270463 39 1 0 -2.718991 0.161185 -2.526253 40 1 0 -5.975479 -1.368930 0.877628 41 1 0 -5.107759 -0.197710 -3.167952 42 1 0 -3.778187 1.883823 2.347414 43 1 0 3.090418 -1.039710 3.213418 44 1 0 -3.193587 4.398548 -0.921614 45 1 0 5.079111 -0.612576 2.332831 46 1 0 3.240528 -0.465055 -1.548612 47 1 0 7.256824 -0.079799 1.332986 48 1 0 5.437276 0.070130 -2.565955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426290 0.000000 3 F 8.748567 4.687495 0.000000 4 O 4.497275 4.261967 6.304003 0.000000 5 N 4.897091 3.420408 6.051749 2.984031 0.000000 6 N 2.573292 5.381679 8.720900 3.125465 4.945648 7 N 5.804426 4.560995 6.333866 2.857823 1.361159 8 N 6.983087 4.562166 5.840415 4.802209 2.196444 9 N 9.349577 12.932864 15.825326 9.620762 11.440108 10 C 3.768453 2.880257 5.669196 1.412252 2.464851 11 C 2.837325 3.123725 6.378702 2.386708 3.823274 12 C 3.500747 2.909732 6.370742 2.406348 1.448970 13 C 4.962943 2.371949 4.139854 2.421635 2.835387 14 C 3.989396 4.117440 6.375253 2.817088 5.004230 15 C 1.755439 4.175770 7.842053 2.981379 4.315237 16 C 5.207962 1.357000 3.592838 3.735857 3.312382 17 C 6.202023 3.617755 3.615083 2.754949 3.619371 18 C 2.543046 6.290375 9.971449 4.344618 5.733516 19 C 6.530889 2.340477 2.347452 4.869654 4.339025 20 C 7.365846 4.114675 2.357893 4.143287 4.580455 21 C 5.760675 3.437100 5.736934 4.211124 1.345484 22 C 1.710583 6.012737 10.140640 5.031273 5.800121 23 C 7.479312 3.595025 1.344233 4.997345 4.857367 24 C 3.975718 7.678410 11.132398 5.176395 6.777742 25 C 6.929899 5.059562 6.172913 4.065587 2.090027 26 C 4.688407 8.738346 12.421390 6.499049 7.813236 27 C 4.984914 8.155613 11.106485 5.000905 7.041181 28 C 6.063307 10.028358 13.535594 7.454221 8.903358 29 C 6.297636 9.523298 12.334364 6.185280 8.231656 30 C 6.764234 10.390585 13.504772 7.326679 9.099021 31 C 8.183180 11.783175 14.766567 8.564083 10.368863 32 H 2.793248 2.384924 6.102532 3.303383 4.045762 33 H 3.166208 3.893353 7.416893 2.545844 2.078826 34 H 3.159276 2.312722 6.429003 3.354348 2.058294 35 H 4.443426 4.961237 6.902513 2.517646 5.197256 36 H 4.846941 3.917131 5.436122 3.123492 5.126464 37 H 3.966810 4.653633 7.076463 3.839853 5.918963 38 H 5.097540 4.559147 6.327068 0.974020 2.527933 39 H 6.395928 4.495147 4.500494 2.338295 3.878655 40 H 6.951793 2.578933 2.611222 5.840475 5.015833 41 H 8.318511 5.198100 2.599295 4.765773 5.399559 42 H 5.633817 3.002068 5.769788 4.858783 2.130937 43 H 2.444449 6.815980 11.097931 6.059597 6.586620 44 H 7.882963 6.061820 6.601447 4.669233 3.131115 45 H 4.405766 8.671777 12.634893 6.938724 7.926319 46 H 4.926985 7.568511 10.203366 4.154141 6.488288 47 H 6.756906 10.867020 14.517782 8.466573 9.750829 48 H 7.127167 10.029113 12.476295 6.402214 8.640829 6 7 8 9 10 6 N 0.000000 7 N 5.284016 0.000000 8 N 7.125600 2.269001 0.000000 9 N 7.621024 11.153250 13.292285 0.000000 10 C 3.260266 2.980224 4.405509 10.472379 0.000000 11 C 2.489681 4.476147 5.838827 10.058482 1.558071 12 C 3.661997 2.432039 3.608499 10.608410 1.545897 13 C 4.681232 3.325287 4.140082 11.887578 1.529426 14 C 2.975398 5.404604 6.880310 10.042349 2.541488 15 C 1.301326 4.944779 6.490466 8.879142 2.539275 16 C 5.549018 4.135678 4.259462 12.994751 2.566446 17 C 5.485335 3.625169 4.472616 12.258998 2.548231 18 C 1.377823 6.120280 7.905900 6.863803 4.429059 19 C 6.873590 5.020600 4.702467 14.281797 3.858602 20 C 6.820706 4.596701 4.897383 13.602746 3.841411 21 C 6.177635 2.211154 1.325353 12.731183 3.516251 22 C 2.318783 6.446304 7.934143 7.765153 4.747881 23 C 7.396767 5.188973 4.985564 14.533293 4.324978 24 C 2.452358 6.941951 8.890443 5.400002 5.568237 25 C 6.595733 1.327916 1.355527 12.343673 4.070067 26 C 3.742252 8.022152 9.884855 4.834647 6.816346 27 C 2.836922 6.960889 9.082435 4.837483 5.712477 28 C 4.878584 8.963788 10.917605 3.513948 7.942812 29 C 4.221436 8.023851 10.194017 3.516334 7.014267 30 C 5.078817 8.972113 11.067608 2.592937 8.037489 31 C 6.469104 10.144773 12.270395 1.169396 9.363042 32 H 3.324006 4.945350 5.920841 10.938415 2.137782 33 H 3.112710 2.721909 4.222266 9.656521 2.162103 34 H 4.067989 3.309190 3.922991 11.202224 2.201764 35 H 2.751658 5.341497 7.082416 9.272949 2.815033 36 H 4.022965 5.497002 6.760209 11.014781 2.759905 37 H 3.180841 6.414594 7.841935 10.014199 3.494493 38 H 3.851240 2.034320 4.124833 9.904234 1.933665 39 H 5.243781 3.554449 4.837208 11.549458 2.715731 40 H 7.615124 5.832002 5.201570 15.126790 4.719919 41 H 7.552042 5.194033 5.521484 13.999000 4.713200 42 H 6.481041 3.238750 2.155857 13.282063 3.902754 43 H 3.361836 7.263951 8.652144 7.723974 5.754617 44 H 7.323996 2.102416 2.148500 12.605636 4.910743 45 H 4.100499 8.290639 9.986513 5.637407 7.054882 46 H 2.460275 6.336333 8.500767 5.656796 4.987963 47 H 5.844442 9.849042 11.736293 3.494471 8.898417 48 H 4.853330 8.287439 10.518720 3.498505 7.385983 11 12 13 14 15 11 C 0.000000 12 C 2.545332 0.000000 13 C 2.525439 2.526325 0.000000 14 C 1.524892 3.897205 3.048267 0.000000 15 C 1.501476 2.899795 3.863368 2.487881 0.000000 16 C 3.175818 3.076090 1.395225 3.822957 4.502319 17 C 3.561579 3.646717 1.396405 3.591894 4.895402 18 C 3.667707 4.466054 5.897344 4.265564 2.218582 19 C 4.456513 4.378989 2.452180 4.844330 5.842072 20 C 4.741666 4.804123 2.440992 4.654517 6.155828 21 C 4.801553 2.532100 3.411804 5.987091 5.409973 22 C 3.907562 4.484758 6.149926 4.792085 2.435384 23 C 5.078380 5.072611 2.795629 5.166890 6.528415 24 C 4.931984 5.642656 7.050702 5.293515 3.579835 25 C 5.599040 3.473354 4.018733 6.505357 6.180673 26 C 6.159772 6.704157 8.317791 6.603571 4.721804 27 C 5.225944 6.029843 7.124430 5.288744 4.131182 28 C 7.355158 7.878993 9.441179 7.664579 5.972077 29 C 6.589613 7.311882 8.404041 6.560281 5.515468 30 C 7.548670 8.154506 9.488320 7.654132 6.312851 31 C 8.920145 9.492086 10.793626 8.950417 7.719252 32 H 1.095977 2.802155 2.645317 2.150956 2.110004 33 H 2.851746 1.093792 3.456444 4.185837 2.641437 34 H 2.733663 1.090771 2.891717 4.204583 3.055951 35 H 2.161796 4.181278 3.502103 1.090914 2.749000 36 H 2.167824 4.228480 2.673157 1.093035 3.441661 37 H 2.163508 4.700747 4.001059 1.092195 2.728800 38 H 3.222188 2.434298 2.691279 3.767836 3.742932 39 H 3.743411 3.893198 2.131454 3.593314 4.909529 40 H 5.173646 5.055230 3.427914 5.631930 6.493312 41 H 5.621824 5.716844 3.426111 5.355990 7.007692 42 H 4.946230 2.866544 3.717441 6.210188 5.552788 43 H 4.943029 5.334666 7.142971 5.844133 3.495999 44 H 6.458644 4.456669 4.813046 7.234472 7.034873 45 H 6.337575 6.782401 8.546073 6.941423 4.842863 46 H 4.580489 5.515997 6.317281 4.485148 3.732315 47 H 8.292451 8.737259 10.407564 8.657462 6.866103 48 H 7.059490 7.814145 8.688854 6.862873 6.151787 16 17 18 19 20 16 C 0.000000 17 C 2.371344 0.000000 18 C 6.656374 6.786525 0.000000 19 C 1.385089 2.785606 8.015017 0.000000 20 C 2.757909 1.391232 8.126773 2.427256 0.000000 21 C 3.408051 4.132673 6.924318 4.119892 4.747010 22 C 6.648332 7.239793 1.376730 8.009883 8.519454 23 C 2.366386 2.385758 8.641701 1.387318 1.386489 24 C 7.941669 7.780844 1.463910 9.287930 9.149083 25 C 4.567735 4.128438 7.416539 5.156105 4.758989 26 C 9.129611 9.115666 2.503457 10.495355 10.485169 27 C 8.190153 7.616376 2.482061 9.477796 8.976072 28 C 10.340743 10.128362 3.772534 11.695900 11.506749 29 C 9.518125 8.796684 3.759176 10.788241 10.143973 30 C 10.524524 9.994127 4.270874 11.838421 11.360704 31 C 11.873563 11.218919 5.694407 13.172040 12.573799 32 H 2.772126 3.860516 4.307229 4.003990 4.834890 33 H 4.133259 4.466997 3.700229 5.456503 5.718749 34 H 2.948871 4.196768 4.728850 4.233459 5.198462 35 H 4.538832 3.777501 4.084115 5.555901 4.934089 36 H 3.350509 2.968318 5.333345 4.134885 3.815869 37 H 4.557979 4.598710 4.282230 5.523420 5.553340 38 H 3.972750 2.851551 4.938156 5.019168 4.163436 39 H 3.352950 1.084788 6.560572 3.870355 2.148513 40 H 2.153592 3.868294 8.680393 1.082742 3.412771 41 H 3.841455 2.165438 8.885035 3.402108 1.083639 42 H 3.318103 4.629007 7.160627 3.961569 5.130413 43 H 7.560720 8.270798 2.221429 8.914157 9.539196 44 H 5.448196 4.656940 8.150623 5.911709 5.170856 45 H 9.217507 9.473355 2.733636 10.592084 10.822986 46 H 7.457679 6.691358 2.674168 8.693997 8.031035 47 H 11.256153 11.142987 4.647757 12.622875 12.522680 48 H 9.885963 8.914749 4.628781 11.097203 10.222203 21 22 23 24 25 21 C 0.000000 22 C 6.827741 0.000000 23 C 4.718483 8.830366 0.000000 24 C 8.027994 2.532052 9.801344 0.000000 25 C 2.088159 7.664067 5.217518 8.244565 0.000000 26 C 9.006275 3.010592 11.085826 1.404464 9.287377 27 C 8.360925 3.777714 9.798268 1.403903 8.263840 28 C 10.128515 4.393274 12.202354 2.426335 10.215218 29 C 9.557346 4.954297 11.040299 2.426608 9.290427 30 C 10.387576 5.210562 12.190730 2.807068 10.224164 31 C 11.660630 6.609725 13.464510 4.230613 11.362653 32 H 4.773708 4.220994 4.865206 5.680123 5.929459 33 H 3.259475 3.775608 6.105536 4.773743 3.894744 34 H 2.648737 4.436180 5.185094 6.039884 4.134986 35 H 6.313309 4.899970 5.690597 4.865549 6.503273 36 H 5.955676 5.809812 4.302085 6.362178 6.448649 37 H 6.869722 4.713942 5.937013 5.291494 7.530635 38 H 3.741463 5.588616 5.061452 5.684646 3.226631 39 H 4.616268 7.203815 3.373346 7.387695 4.188454 40 H 4.587222 8.529061 2.162808 10.014612 5.866938 41 H 5.570579 9.384548 2.144851 9.809198 5.252896 42 H 1.081444 6.869567 4.820166 8.372757 3.149178 43 H 7.538943 1.080751 9.797772 2.938235 8.437701 44 H 3.132755 8.506775 5.761270 8.853233 1.081053 45 H 9.030601 2.703382 11.303370 2.164172 9.521043 46 H 7.825017 4.050674 8.915379 2.147897 7.638897 47 H 10.934890 5.049921 13.180881 3.409727 11.073904 48 H 9.981364 5.899577 11.217792 3.410300 9.520209 26 27 28 29 30 26 C 0.000000 27 C 2.414588 0.000000 28 C 1.383395 2.788863 0.000000 29 C 2.788626 1.384661 2.427561 0.000000 30 C 2.413569 2.413729 1.404784 1.403558 0.000000 31 C 3.714879 3.715498 2.451494 2.450837 1.423545 32 H 6.799899 6.139430 8.067788 7.517546 8.390574 33 H 5.767040 5.217827 6.911043 6.458540 7.219763 34 H 6.996187 6.621790 8.258399 7.943223 8.686839 35 H 6.238398 4.601276 7.167093 5.790999 6.983554 36 H 7.685326 6.289225 8.733062 7.527641 8.672192 37 H 6.511335 5.384711 7.575862 6.627961 7.634558 38 H 6.947191 5.479616 7.848283 6.578363 7.694470 39 H 8.751428 7.048875 9.658147 8.139463 9.393370 40 H 11.165266 10.307609 12.412629 11.644123 12.641342 41 H 11.172395 9.502342 12.120077 10.592650 11.863997 42 H 9.291865 8.848368 10.489452 10.097826 10.866008 43 H 2.894263 4.317913 4.227278 5.310441 5.281174 44 H 9.896851 8.739708 10.726516 9.664326 10.626510 45 H 1.085597 3.404162 2.130972 3.874171 3.391472 46 H 3.393969 1.084504 3.873298 2.146270 3.399934 47 H 2.146164 3.873646 1.084794 3.409980 2.159442 48 H 3.873557 2.147757 3.410033 1.084945 2.158014 31 32 33 34 35 31 C 0.000000 32 H 9.786035 0.000000 33 H 8.545784 3.311669 0.000000 34 H 10.062643 2.565647 1.776902 0.000000 35 H 8.217187 3.060287 4.286068 4.714657 0.000000 36 H 9.942045 2.495798 4.740917 4.513078 1.773167 37 H 8.925674 2.487634 4.911135 4.843120 1.770619 38 H 8.881006 4.031091 2.564571 3.493823 3.462728 39 H 10.551549 4.310926 4.501453 4.650821 3.454420 40 H 14.000420 4.537300 6.137137 4.704156 6.439308 41 H 13.014293 5.810427 6.567209 6.201211 5.486280 42 H 12.183048 4.680871 3.653130 2.543394 6.697431 43 H 6.608864 5.157764 4.581096 5.189495 5.965787 44 H 11.682372 6.871292 4.783574 5.187147 7.116607 45 H 4.580396 6.827035 5.857740 6.914933 6.734453 46 H 4.594226 5.576387 4.829502 6.198184 3.684161 47 H 2.674350 8.944491 7.746073 9.052177 8.205858 48 H 2.673119 8.049865 7.019349 8.537353 5.976392 36 37 38 39 40 36 H 0.000000 37 H 1.771121 0.000000 38 H 3.967907 4.804018 0.000000 39 H 3.118839 4.648489 2.378831 0.000000 40 H 4.948491 6.187502 5.996093 4.953016 0.000000 41 H 4.482721 6.248664 4.715024 2.499359 4.300164 42 H 6.166717 6.984423 4.552823 5.276552 4.191511 43 H 6.856923 5.697619 6.559742 8.254405 9.367752 44 H 7.140499 8.291973 3.748333 4.555805 6.651316 45 H 8.023568 6.792896 7.387284 9.220618 11.175582 46 H 5.420748 4.696908 4.677789 6.071558 9.572795 47 H 9.735723 8.524997 8.837848 10.699004 13.302746 48 H 7.747832 6.986108 6.753867 8.156872 12.007503 41 42 43 44 45 41 H 0.000000 42 H 6.043161 0.000000 43 H 10.423097 7.514968 0.000000 44 H 5.462205 4.165590 9.282341 0.000000 45 H 11.584603 9.202388 2.216478 10.204916 0.000000 46 H 8.508091 8.364125 4.798926 8.089845 4.297412 47 H 13.158847 11.254170 4.670802 11.590941 2.454787 48 H 10.565600 10.599784 6.335665 9.794430 4.959081 46 47 48 46 H 0.000000 47 H 4.958091 0.000000 48 H 2.479337 4.305227 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): 0.2936590 0.0605713 0.0593980 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 3101.9277234249 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.000187 0.000166 0.000511 Rot= 1.000000 -0.000049 -0.000007 0.000087 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2626 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1354 251. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942281 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000064658 -0.000009624 0.000152213 2 9 -0.000007816 -0.000015852 0.000053949 3 9 0.000089066 0.000008488 0.000008441 4 8 0.000010849 -0.000076683 0.000052233 5 7 0.000140136 -0.000078182 -0.000120721 6 7 -0.000066909 0.000023157 -0.000061352 7 7 0.000131329 0.000008621 0.000052728 8 7 -0.000151215 0.000025869 0.000054509 9 7 0.000047430 0.000040402 -0.000196794 10 6 -0.000006699 0.000163638 -0.000097472 11 6 -0.000000848 -0.000121374 0.000075873 12 6 -0.000067312 -0.000000379 0.000056960 13 6 0.000004273 -0.000061184 0.000166280 14 6 -0.000021582 -0.000008559 0.000006312 15 6 0.000006644 -0.000014146 -0.000156511 16 6 -0.000065932 0.000005196 -0.000170077 17 6 -0.000112992 -0.000018764 -0.000166247 18 6 0.000043531 -0.000018469 0.000049753 19 6 0.000074587 -0.000014728 0.000082420 20 6 0.000113666 0.000046320 -0.000012452 21 6 -0.000156163 0.000157613 0.000002516 22 6 -0.000025484 -0.000011344 -0.000044918 23 6 -0.000155659 -0.000020933 -0.000013539 24 6 -0.000029434 0.000004277 0.000030094 25 6 0.000004899 -0.000104679 0.000081123 26 6 0.000025107 -0.000003408 0.000102703 27 6 0.000035550 0.000005352 -0.000113194 28 6 0.000143525 0.000007147 0.000104238 29 6 -0.000077070 -0.000002338 -0.000083277 30 6 -0.000074387 0.000020375 -0.000214066 31 6 -0.000065150 -0.000073430 0.000426449 32 1 0.000015495 0.000058702 -0.000038200 33 1 -0.000020639 -0.000002123 -0.000029506 34 1 0.000078411 0.000050120 -0.000013746 35 1 0.000026748 0.000004661 -0.000028973 36 1 0.000024153 0.000011475 0.000009613 37 1 -0.000014629 0.000024317 0.000005144 38 1 0.000015288 0.000004611 0.000025256 39 1 -0.000012551 0.000014347 0.000019493 40 1 -0.000011345 0.000000946 0.000002354 41 1 -0.000009680 0.000000104 -0.000019826 42 1 0.000059282 0.000000559 -0.000028427 43 1 -0.000014890 -0.000023732 0.000001251 44 1 0.000009793 -0.000033859 0.000028436 45 1 0.000018360 0.000025562 -0.000053598 46 1 0.000030097 0.000006747 -0.000002844 47 1 -0.000025135 -0.000005391 0.000012149 48 1 -0.000019352 0.000000574 0.000003247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426449 RMS 0.000077137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358425 RMS 0.000045969 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= -9.90D-07 DEPred=-2.16D-06 R= 4.58D-01 Trust test= 4.58D-01 RLast= 2.55D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00382 0.00470 0.00688 0.00877 Eigenvalues --- 0.00988 0.01094 0.01285 0.01504 0.01661 Eigenvalues --- 0.01684 0.01759 0.01773 0.01804 0.01946 Eigenvalues --- 0.02038 0.02044 0.02120 0.02128 0.02143 Eigenvalues --- 0.02165 0.02171 0.02173 0.02188 0.02207 Eigenvalues --- 0.02213 0.02229 0.02238 0.02257 0.02260 Eigenvalues --- 0.02271 0.02336 0.02429 0.02457 0.02484 Eigenvalues --- 0.02702 0.02815 0.03892 0.04709 0.04986 Eigenvalues --- 0.05389 0.05488 0.05640 0.05681 0.05896 Eigenvalues --- 0.06482 0.06854 0.07576 0.09297 0.12763 Eigenvalues --- 0.14934 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16012 0.16026 0.16147 0.16252 0.17021 Eigenvalues --- 0.17366 0.18863 0.19214 0.21949 0.22318 Eigenvalues --- 0.22423 0.22824 0.23322 0.23611 0.23898 Eigenvalues --- 0.24234 0.24457 0.24691 0.24896 0.24994 Eigenvalues --- 0.25000 0.25109 0.25449 0.25866 0.26713 Eigenvalues --- 0.27365 0.27997 0.28926 0.29081 0.29627 Eigenvalues --- 0.30517 0.32272 0.33060 0.33548 0.34313 Eigenvalues --- 0.34381 0.34523 0.34607 0.34861 0.35163 Eigenvalues --- 0.35357 0.35370 0.35400 0.35419 0.35510 Eigenvalues --- 0.35627 0.35681 0.35846 0.35905 0.36464 Eigenvalues --- 0.36926 0.39342 0.41411 0.42043 0.42215 Eigenvalues --- 0.42915 0.43150 0.44674 0.45210 0.46021 Eigenvalues --- 0.46697 0.46778 0.47057 0.47110 0.47507 Eigenvalues --- 0.47886 0.48175 0.48435 0.50737 0.51949 Eigenvalues --- 0.52808 0.53509 0.55188 0.56643 0.60213 Eigenvalues --- 0.63068 0.66729 1.23383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.05688948D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79123 1.14995 -0.44353 -0.25054 -0.32211 RFO-DIIS coefs: 0.03630 0.04903 -0.01033 Iteration 1 RMS(Cart)= 0.00417262 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000755 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 3.31730 0.00013 -0.00032 0.00024 -0.00008 3.31722 R2 3.23253 -0.00005 0.00029 -0.00021 0.00008 3.23262 R3 2.56436 0.00005 0.00003 -0.00000 0.00003 2.56438 R4 2.54023 -0.00009 -0.00007 0.00000 -0.00006 2.54017 R5 2.66877 -0.00007 0.00018 -0.00016 0.00002 2.66879 R6 1.84063 -0.00000 0.00003 -0.00004 -0.00002 1.84062 R7 2.57222 -0.00012 0.00020 -0.00024 -0.00004 2.57218 R8 2.73816 -0.00004 0.00008 -0.00016 -0.00008 2.73807 R9 2.54260 0.00017 -0.00017 0.00021 0.00004 2.54264 R10 2.45915 0.00001 -0.00011 0.00010 -0.00001 2.45914 R11 2.60371 0.00007 -0.00021 0.00016 -0.00005 2.60366 R12 2.50940 0.00004 0.00002 0.00002 0.00004 2.50944 R13 2.50455 -0.00006 0.00002 -0.00008 -0.00006 2.50449 R14 2.56157 0.00004 -0.00014 0.00012 -0.00002 2.56155 R15 2.20984 0.00013 -0.00012 0.00010 -0.00002 2.20982 R16 2.94433 0.00007 -0.00008 0.00010 0.00002 2.94435 R17 2.92132 0.00007 0.00006 0.00001 0.00007 2.92139 R18 2.89020 0.00011 -0.00047 0.00058 0.00011 2.89031 R19 2.88163 -0.00002 -0.00007 0.00006 -0.00001 2.88162 R20 2.83738 -0.00001 0.00007 -0.00004 0.00003 2.83741 R21 2.07110 -0.00006 0.00032 -0.00026 0.00006 2.07115 R22 2.06697 -0.00002 0.00002 -0.00003 -0.00001 2.06696 R23 2.06126 -0.00006 0.00014 -0.00017 -0.00003 2.06123 R24 2.63659 -0.00001 -0.00012 0.00016 0.00004 2.63664 R25 2.63882 0.00015 -0.00030 0.00029 -0.00002 2.63881 R26 2.06153 0.00003 -0.00015 0.00013 -0.00001 2.06152 R27 2.06554 -0.00003 0.00009 -0.00011 -0.00002 2.06552 R28 2.06395 -0.00002 0.00005 -0.00006 -0.00001 2.06394 R29 2.61744 -0.00005 0.00002 -0.00006 -0.00004 2.61740 R30 2.62905 -0.00006 0.00010 -0.00009 0.00001 2.62906 R31 2.04995 -0.00002 0.00006 -0.00006 0.00000 2.04996 R32 2.60164 -0.00002 0.00003 -0.00003 0.00000 2.60164 R33 2.76639 0.00001 0.00003 0.00002 0.00005 2.76644 R34 2.62165 0.00005 0.00002 0.00002 0.00004 2.62169 R35 2.04609 0.00001 -0.00002 0.00002 0.00001 2.04610 R36 2.62008 0.00006 -0.00007 0.00005 -0.00002 2.62006 R37 2.04778 0.00002 -0.00003 0.00004 0.00001 2.04779 R38 2.04363 -0.00005 0.00014 -0.00013 0.00001 2.04365 R39 2.04232 -0.00001 0.00001 -0.00001 -0.00000 2.04232 R40 2.65405 0.00008 -0.00017 0.00017 -0.00000 2.65405 R41 2.65299 0.00011 -0.00019 0.00024 0.00005 2.65304 R42 2.04289 -0.00004 0.00012 -0.00012 -0.00000 2.04289 R43 2.61424 -0.00002 -0.00000 -0.00004 -0.00004 2.61420 R44 2.05148 -0.00006 0.00016 -0.00015 0.00001 2.05149 R45 2.61663 -0.00006 0.00010 -0.00013 -0.00002 2.61661 R46 2.04942 -0.00002 0.00006 -0.00007 -0.00001 2.04940 R47 2.65466 0.00007 -0.00016 0.00017 0.00001 2.65467 R48 2.04996 -0.00001 0.00006 -0.00004 0.00002 2.04998 R49 2.65234 0.00008 -0.00013 0.00013 0.00000 2.65234 R50 2.05025 -0.00000 0.00004 -0.00001 0.00003 2.05027 R51 2.69011 -0.00012 0.00027 -0.00027 0.00001 2.69012 A1 1.55805 -0.00002 0.00003 -0.00003 0.00000 1.55805 A2 1.86429 -0.00002 0.00026 -0.00038 -0.00013 1.86416 A3 2.09155 0.00001 0.00033 -0.00028 0.00005 2.09160 A4 1.91213 -0.00000 -0.00018 0.00024 0.00006 1.91219 A5 2.26738 -0.00000 -0.00020 0.00003 -0.00016 2.26722 A6 1.95084 -0.00003 0.00018 -0.00015 0.00003 1.95087 A7 1.78038 -0.00007 0.00049 -0.00058 -0.00009 1.78029 A8 1.78574 -0.00014 0.00064 -0.00066 -0.00002 1.78572 A9 1.86457 -0.00001 0.00063 -0.00063 0.00000 1.86458 A10 1.89871 -0.00001 0.00038 -0.00060 -0.00022 1.89848 A11 1.93301 0.00001 -0.00011 0.00007 -0.00005 1.93296 A12 1.92290 -0.00000 0.00026 -0.00018 0.00009 1.92299 A13 1.91564 -0.00004 -0.00063 0.00052 -0.00010 1.91554 A14 1.92799 0.00006 -0.00049 0.00076 0.00028 1.92827 A15 1.93808 0.00001 -0.00023 0.00022 -0.00001 1.93807 A16 1.95781 0.00003 0.00024 -0.00022 0.00002 1.95783 A17 1.85005 -0.00003 -0.00002 -0.00008 -0.00010 1.84995 A18 1.93003 -0.00004 0.00017 -0.00023 -0.00006 1.92997 A19 1.90619 0.00002 -0.00013 0.00019 0.00006 1.90625 A20 1.87841 0.00002 -0.00004 0.00013 0.00009 1.87850 A21 1.93271 0.00004 0.00018 -0.00026 -0.00007 1.93264 A22 1.90029 -0.00001 0.00037 -0.00034 0.00004 1.90033 A23 1.87515 -0.00002 -0.00039 0.00039 -0.00000 1.87515 A24 1.89851 -0.00002 0.00005 -0.00009 -0.00004 1.89846 A25 1.95632 0.00002 -0.00029 0.00041 0.00012 1.95644 A26 1.89991 -0.00001 0.00009 -0.00012 -0.00004 1.89987 A27 2.14019 0.00008 -0.00043 0.00051 0.00009 2.14027 A28 2.11307 -0.00003 0.00016 -0.00024 -0.00007 2.11299 A29 2.02988 -0.00005 0.00026 -0.00027 -0.00001 2.02986 A30 1.92628 0.00002 -0.00042 0.00032 -0.00009 1.92619 A31 1.93244 -0.00001 -0.00002 0.00000 -0.00002 1.93242 A32 1.92732 -0.00003 0.00017 -0.00016 0.00001 1.92734 A33 1.89483 -0.00000 0.00009 -0.00003 0.00006 1.89489 A34 1.89190 0.00000 0.00008 -0.00007 0.00001 1.89191 A35 1.89000 0.00001 0.00010 -0.00007 0.00003 1.89003 A36 1.98693 0.00000 -0.00002 0.00003 0.00001 1.98693 A37 2.11171 0.00001 0.00027 -0.00008 0.00019 2.11191 A38 2.18454 -0.00001 -0.00025 0.00005 -0.00020 2.18434 A39 2.07762 0.00000 -0.00022 0.00026 0.00003 2.07765 A40 2.04541 -0.00006 0.00040 -0.00042 -0.00002 2.04539 A41 2.16009 0.00005 -0.00017 0.00015 -0.00002 2.16007 A42 2.13356 0.00002 -0.00013 0.00015 0.00002 2.13358 A43 2.05727 -0.00001 -0.00016 0.00007 -0.00009 2.05718 A44 2.09234 -0.00000 0.00029 -0.00022 0.00007 2.09241 A45 2.00122 0.00001 -0.00006 0.00005 -0.00001 2.00121 A46 2.08174 0.00005 -0.00020 0.00023 0.00003 2.08177 A47 2.20022 -0.00006 0.00026 -0.00028 -0.00002 2.20020 A48 2.04552 -0.00000 0.00004 -0.00001 0.00003 2.04555 A49 2.11277 0.00001 0.00002 0.00001 0.00003 2.11280 A50 2.12490 -0.00000 -0.00006 0.00000 -0.00006 2.12484 A51 2.06620 -0.00000 0.00003 -0.00003 -0.00000 2.06619 A52 2.12209 0.00001 0.00002 -0.00000 0.00002 2.12211 A53 2.09490 -0.00001 -0.00005 0.00003 -0.00001 2.09489 A54 1.93112 0.00007 -0.00023 0.00022 -0.00001 1.93111 A55 2.13698 -0.00008 0.00015 -0.00022 -0.00007 2.13691 A56 2.21503 0.00001 0.00010 -0.00000 0.00009 2.21512 A57 1.92771 0.00004 -0.00013 0.00010 -0.00003 1.92768 A58 2.10457 -0.00004 0.00015 -0.00015 0.00000 2.10458 A59 2.25087 -0.00001 -0.00002 0.00005 0.00002 2.25089 A60 2.06798 0.00002 -0.00005 0.00003 -0.00002 2.06796 A61 2.08407 -0.00001 0.00009 -0.00005 0.00004 2.08411 A62 2.13113 -0.00001 -0.00003 0.00002 -0.00002 2.13111 A63 2.12149 -0.00006 0.00020 -0.00026 -0.00005 2.12144 A64 2.09200 0.00003 -0.00011 0.00016 0.00004 2.09204 A65 2.06969 0.00003 -0.00009 0.00010 0.00001 2.06970 A66 2.01515 0.00014 -0.00072 0.00079 0.00007 2.01521 A67 2.11567 -0.00008 0.00041 -0.00045 -0.00004 2.11563 A68 2.15234 -0.00006 0.00031 -0.00033 -0.00002 2.15231 A69 2.11168 -0.00001 0.00006 -0.00005 0.00001 2.11169 A70 2.09740 0.00002 -0.00012 0.00013 0.00001 2.09741 A71 2.07411 -0.00002 0.00006 -0.00008 -0.00002 2.07409 A72 2.11119 -0.00001 -0.00010 0.00005 -0.00005 2.11114 A73 2.07322 0.00002 -0.00018 0.00020 0.00002 2.07324 A74 2.09877 -0.00002 0.00028 -0.00026 0.00003 2.09880 A75 2.09283 -0.00006 0.00021 -0.00021 0.00000 2.09284 A76 2.10008 0.00001 0.00009 -0.00010 -0.00000 2.10008 A77 2.09027 0.00006 -0.00031 0.00031 -0.00000 2.09027 A78 2.09302 -0.00005 0.00033 -0.00028 0.00004 2.09307 A79 2.10063 0.00000 -0.00002 -0.00000 -0.00002 2.10060 A80 2.08954 0.00004 -0.00030 0.00028 -0.00002 2.08952 A81 2.08796 0.00009 -0.00041 0.00038 -0.00002 2.08793 A82 2.09733 -0.00013 0.00014 -0.00019 -0.00005 2.09728 A83 2.09790 0.00004 0.00027 -0.00020 0.00007 2.09797 A84 3.13810 0.00036 0.00278 0.00070 0.00347 3.14158 A85 3.14213 -0.00001 -0.00016 0.00014 -0.00002 3.14211 D1 0.00766 0.00000 -0.00021 0.00031 0.00010 0.00776 D2 -3.13037 0.00000 0.00031 -0.00012 0.00019 -3.13018 D3 -0.00677 0.00000 0.00039 -0.00042 -0.00004 -0.00680 D4 -3.14060 0.00001 0.00058 -0.00014 0.00044 -3.14015 D5 -2.88130 0.00000 -0.00216 0.00112 -0.00104 -2.88235 D6 -0.80585 -0.00002 -0.00130 0.00024 -0.00106 -0.80691 D7 1.31632 0.00006 -0.00172 0.00083 -0.00089 1.31543 D8 3.00707 -0.00002 -0.00047 -0.00004 -0.00050 3.00657 D9 0.01609 -0.00003 -0.00019 0.00002 -0.00017 0.01592 D10 -1.03247 -0.00001 -0.00026 -0.00018 -0.00044 -1.03291 D11 1.05409 -0.00002 0.00014 -0.00066 -0.00051 1.05358 D12 3.10903 -0.00005 0.00023 -0.00077 -0.00054 3.10849 D13 1.92374 0.00000 -0.00058 -0.00024 -0.00082 1.92292 D14 -2.27288 -0.00001 -0.00018 -0.00072 -0.00089 -2.27378 D15 -0.21795 -0.00004 -0.00009 -0.00083 -0.00092 -0.21887 D16 -0.02284 0.00004 0.00029 -0.00010 0.00019 -0.02265 D17 3.12866 0.00002 -0.00084 0.00033 -0.00051 3.12814 D18 -2.99393 0.00002 0.00054 -0.00000 0.00054 -2.99339 D19 0.15756 0.00000 -0.00059 0.00042 -0.00016 0.15740 D20 -0.00620 -0.00000 -0.00003 -0.00009 -0.00012 -0.00633 D21 3.13166 -0.00000 -0.00058 0.00036 -0.00022 3.13144 D22 0.00081 0.00000 0.00034 -0.00025 0.00010 0.00091 D23 3.13976 0.00001 -0.00028 0.00018 -0.00009 3.13967 D24 -0.00477 0.00002 0.00005 0.00005 0.00010 -0.00467 D25 3.12845 0.00001 -0.00013 0.00015 0.00002 3.12847 D26 0.01834 -0.00002 -0.00024 0.00011 -0.00012 0.01821 D27 -3.13371 -0.00000 0.00096 -0.00034 0.00062 -3.13309 D28 -0.00826 0.00000 0.00012 -0.00011 0.00001 -0.00825 D29 -3.14127 0.00001 0.00030 -0.00021 0.00009 -3.14118 D30 -0.94944 -0.00000 -0.00113 -0.00035 -0.00148 -0.95092 D31 1.22005 -0.00003 -0.00090 -0.00065 -0.00154 1.21851 D32 -3.01770 -0.00001 -0.00084 -0.00065 -0.00149 -3.01919 D33 -3.00911 0.00002 -0.00209 0.00083 -0.00126 -3.01037 D34 -0.83961 -0.00001 -0.00186 0.00053 -0.00132 -0.84094 D35 1.20582 0.00002 -0.00179 0.00053 -0.00127 1.20455 D36 1.14730 -0.00002 -0.00124 -0.00035 -0.00159 1.14571 D37 -2.96639 -0.00005 -0.00101 -0.00064 -0.00166 -2.96805 D38 -0.92096 -0.00003 -0.00095 -0.00065 -0.00160 -0.92256 D39 1.28014 0.00003 0.00105 0.00005 0.00110 1.28124 D40 -0.80749 0.00003 0.00045 0.00068 0.00113 -0.80637 D41 -2.90927 0.00005 0.00049 0.00064 0.00113 -2.90815 D42 -2.96453 0.00000 0.00218 -0.00116 0.00102 -2.96351 D43 1.23102 0.00001 0.00158 -0.00053 0.00105 1.23206 D44 -0.87076 0.00002 0.00162 -0.00058 0.00105 -0.86971 D45 -0.84509 -0.00002 0.00125 -0.00012 0.00113 -0.84397 D46 -2.93273 -0.00001 0.00065 0.00051 0.00115 -2.93157 D47 1.24868 0.00000 0.00069 0.00046 0.00116 1.24983 D48 -3.05461 -0.00003 0.00079 -0.00034 0.00045 -3.05416 D49 0.07526 -0.00002 0.00089 -0.00014 0.00074 0.07600 D50 1.17398 0.00000 0.00046 0.00007 0.00054 1.17452 D51 -1.97934 0.00002 0.00057 0.00027 0.00083 -1.97850 D52 -0.94975 -0.00000 0.00087 -0.00055 0.00032 -0.94943 D53 2.18012 0.00001 0.00097 -0.00036 0.00061 2.18073 D54 1.11559 0.00002 -0.00038 0.00012 -0.00026 1.11533 D55 -0.98291 0.00001 -0.00021 -0.00005 -0.00026 -0.98317 D56 -3.07605 0.00002 -0.00044 0.00014 -0.00030 -3.07635 D57 -1.06958 0.00001 -0.00065 0.00041 -0.00024 -1.06982 D58 3.11510 -0.00000 -0.00048 0.00024 -0.00024 3.11486 D59 1.02196 0.00001 -0.00071 0.00043 -0.00028 1.02168 D60 -3.13354 -0.00000 -0.00062 0.00027 -0.00035 -3.13389 D61 1.05115 -0.00001 -0.00045 0.00010 -0.00035 1.05080 D62 -1.04199 -0.00000 -0.00068 0.00029 -0.00039 -1.04238 D63 1.77821 0.00000 -0.00193 0.00053 -0.00140 1.77681 D64 -1.35940 0.00001 -0.00135 0.00005 -0.00129 -1.36070 D65 -2.33102 0.00000 -0.00193 0.00048 -0.00144 -2.33246 D66 0.81456 0.00000 -0.00134 0.00000 -0.00134 0.81322 D67 -0.25019 0.00001 -0.00201 0.00067 -0.00135 -0.25154 D68 2.89539 0.00001 -0.00143 0.00019 -0.00124 2.89414 D69 -0.00159 0.00001 -0.00046 0.00065 0.00019 -0.00140 D70 3.12709 0.00001 -0.00018 0.00028 0.00010 3.12719 D71 -3.13198 -0.00000 -0.00056 0.00047 -0.00009 -3.13207 D72 -0.00330 -0.00000 -0.00028 0.00009 -0.00018 -0.00348 D73 -3.12985 -0.00001 0.00007 -0.00025 -0.00018 -3.13003 D74 0.01807 -0.00002 0.00003 -0.00028 -0.00025 0.01782 D75 0.00072 0.00000 0.00017 -0.00006 0.00010 0.00083 D76 -3.13454 -0.00000 0.00013 -0.00010 0.00003 -3.13451 D77 3.13261 0.00000 0.00042 -0.00037 0.00004 3.13265 D78 -0.00697 0.00000 0.00032 -0.00031 0.00001 -0.00696 D79 0.00370 0.00000 0.00015 -0.00001 0.00014 0.00384 D80 -3.13588 0.00000 0.00005 0.00005 0.00010 -3.13578 D81 0.00123 -0.00000 0.00007 -0.00005 0.00002 0.00125 D82 -3.14055 0.00000 -0.00023 0.00019 -0.00004 -3.14060 D83 3.13637 0.00000 0.00010 -0.00001 0.00009 3.13646 D84 -0.00542 0.00001 -0.00019 0.00022 0.00003 -0.00539 D85 0.00496 -0.00000 -0.00050 0.00048 -0.00002 0.00494 D86 3.13796 -0.00001 -0.00071 0.00016 -0.00056 3.13741 D87 -3.13378 -0.00001 0.00017 0.00001 0.00018 -3.13360 D88 -0.00078 -0.00001 -0.00004 -0.00031 -0.00035 -0.00113 D89 -3.11491 -0.00003 -0.00288 -0.00093 -0.00381 -3.11872 D90 0.02621 -0.00004 -0.00283 -0.00097 -0.00380 0.02241 D91 0.02371 -0.00003 -0.00358 -0.00045 -0.00402 0.01969 D92 -3.11836 -0.00003 -0.00353 -0.00048 -0.00401 -3.12237 D93 3.14147 -0.00001 0.00020 -0.00021 -0.00001 3.14147 D94 -0.00153 -0.00000 0.00010 -0.00011 -0.00000 -0.00153 D95 -0.00215 -0.00001 0.00031 -0.00028 0.00003 -0.00212 D96 3.13804 -0.00000 0.00021 -0.00017 0.00003 3.13807 D97 3.13935 0.00001 -0.00031 0.00024 -0.00007 3.13929 D98 -0.00082 0.00000 -0.00021 0.00014 -0.00007 -0.00089 D99 -0.00205 0.00000 -0.00002 0.00001 -0.00001 -0.00206 D100 3.14096 -0.00000 0.00008 -0.00009 -0.00001 3.14095 D101 3.14154 -0.00000 -0.00016 -0.00005 -0.00021 3.14133 D102 0.00233 -0.00001 -0.00032 -0.00020 -0.00052 0.00180 D103 0.00042 -0.00000 -0.00020 -0.00002 -0.00022 0.00020 D104 -3.13879 -0.00001 -0.00037 -0.00017 -0.00053 -3.13933 D105 -3.14105 0.00000 0.00012 0.00007 0.00018 -3.14086 D106 0.00103 0.00000 0.00019 -0.00005 0.00014 0.00117 D107 0.00008 0.00000 0.00016 0.00004 0.00019 0.00027 D108 -3.14103 -0.00000 0.00023 -0.00008 0.00015 -3.14088 D109 -0.00064 0.00000 0.00010 -0.00000 0.00010 -0.00054 D110 -3.14085 -0.00000 0.00000 -0.00005 -0.00005 -3.14090 D111 3.13861 0.00001 0.00026 0.00014 0.00040 3.13901 D112 -0.00161 0.00000 0.00017 0.00009 0.00026 -0.00135 D113 -0.00035 -0.00000 -0.00002 -0.00003 -0.00004 -0.00040 D114 3.14139 -0.00000 -0.00005 -0.00004 -0.00009 3.14131 D115 3.14075 0.00000 -0.00009 0.00009 0.00000 3.14075 D116 -0.00069 0.00000 -0.00012 0.00008 -0.00004 -0.00073 D117 0.00036 0.00000 0.00004 0.00001 0.00006 0.00042 D118 -3.14060 0.00000 -0.00005 0.00003 -0.00002 -3.14062 D119 3.14058 0.00000 0.00014 0.00006 0.00020 3.14078 D120 -0.00038 0.00000 0.00005 0.00007 0.00012 -0.00026 D121 0.00014 -0.00000 -0.00008 0.00000 -0.00008 0.00005 D122 3.14109 -0.00000 0.00001 -0.00001 -0.00000 3.14109 D123 3.14158 -0.00000 -0.00005 0.00001 -0.00004 3.14153 D124 -0.00066 -0.00000 0.00004 -0.00000 0.00004 -0.00062 Item Value Threshold Converged? Maximum Force 0.000358 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.023872 0.000006 NO RMS Displacement 0.004173 0.000004 NO Predicted change in Energy=-1.606068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761427 -1.441728 2.595414 2 9 0 -3.562444 -1.044302 1.720423 3 9 0 -6.946346 -0.998404 -1.522927 4 8 0 -0.807520 0.396867 -1.194906 5 7 0 -2.260796 1.998267 0.861810 6 7 0 1.601968 -1.022536 0.199710 7 7 0 -2.038629 2.787465 -0.224700 8 7 0 -3.940952 3.412826 0.842407 9 7 0 8.794661 0.583407 -1.738815 10 6 0 -1.523823 -0.145687 -0.105398 11 6 0 -0.840937 -1.499137 0.254411 12 6 0 -1.430547 0.832549 1.088027 13 6 0 -2.985342 -0.388973 -0.485004 14 6 0 -0.756889 -2.411169 -0.964775 15 6 0 0.518045 -1.304246 0.862417 16 6 0 -3.939250 -0.824291 0.435472 17 6 0 -3.437620 -0.169312 -1.787738 18 6 0 2.691114 -0.891129 1.033268 19 6 0 -5.271501 -1.036173 0.121423 20 6 0 -4.764003 -0.369654 -2.156679 21 6 0 -3.400943 2.376639 1.467850 22 6 0 2.418314 -1.081447 2.369212 23 6 0 -5.659189 -0.800797 -1.189686 24 6 0 3.999605 -0.576226 0.457247 25 6 0 -3.075504 3.615953 -0.180900 26 6 0 5.146482 -0.458350 1.259301 27 6 0 4.126092 -0.385509 -0.927903 28 6 0 6.377438 -0.160640 0.702670 29 6 0 5.352819 -0.087684 -1.496841 30 6 0 6.491754 0.027647 -0.684744 31 6 0 7.756021 0.333024 -1.263418 32 1 0 -1.479495 -1.967559 1.012075 33 1 0 -0.391098 1.154447 1.198926 34 1 0 -1.758906 0.373534 2.021425 35 1 0 -0.118293 -1.965623 -1.728819 36 1 0 -1.748781 -2.576426 -1.393201 37 1 0 -0.337450 -3.380704 -0.687381 38 1 0 -1.070441 1.331930 -1.267218 39 1 0 -2.715564 0.163184 -2.525878 40 1 0 -5.976230 -1.369740 0.872709 41 1 0 -5.103297 -0.196727 -3.171202 42 1 0 -3.782090 1.879135 2.349187 43 1 0 3.091678 -1.037317 3.213401 44 1 0 -3.198831 4.398533 -0.916449 45 1 0 5.078544 -0.602743 2.333113 46 1 0 3.242481 -0.475096 -1.550271 47 1 0 7.256449 -0.072759 1.332288 48 1 0 5.439418 0.057497 -2.568550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429381 0.000000 3 F 8.750259 4.687453 0.000000 4 O 4.495392 4.262126 6.303933 0.000000 5 N 4.896201 3.418879 6.051561 2.984389 0.000000 6 N 2.573253 5.383698 8.720192 3.124946 4.948190 7 N 5.803398 4.559381 6.332763 2.858651 1.361137 8 N 6.982270 4.558527 5.838334 4.802608 2.196423 9 N 9.349842 12.934984 15.821758 9.619381 11.445008 10 C 3.767821 2.880470 5.669239 1.412262 2.464784 11 C 2.837456 3.124527 6.378534 2.386727 3.823188 12 C 3.499900 2.909894 6.371304 2.406192 1.448927 13 C 4.963420 2.372005 4.139837 2.421655 2.835100 14 C 3.989993 4.117008 6.373133 2.817905 5.004126 15 C 1.755396 4.177815 7.842228 2.980517 4.316081 16 C 5.209889 1.357014 3.592808 3.735920 3.311466 17 C 6.201859 3.617787 3.615062 2.754894 3.619865 18 C 2.543060 6.293063 9.971273 4.343286 5.735802 19 C 6.533095 2.340458 2.347428 4.869646 4.338242 20 C 7.366281 4.114706 2.357879 4.143226 4.580870 21 C 5.759918 3.434052 5.736335 4.211366 1.345505 22 C 1.710627 6.015961 10.141623 5.029349 5.800947 23 C 7.480781 3.595048 1.344200 4.997311 4.857208 24 C 3.975757 7.681100 11.131629 5.175419 6.781173 25 C 6.928932 5.056691 6.170636 4.066261 2.089952 26 C 4.688383 8.740788 12.420506 6.496512 7.814137 27 C 4.985011 8.158506 11.105340 5.002392 7.048248 28 C 6.063270 10.030849 13.534340 7.452195 8.905352 29 C 6.297688 9.526166 12.332865 6.186738 8.239027 30 C 6.764255 10.393306 13.503254 7.326389 9.103972 31 C 8.183194 11.785923 14.764811 8.564052 10.374307 32 H 2.793777 2.385966 6.103438 3.303456 4.044847 33 H 3.165221 3.894085 7.417178 2.545145 2.078810 34 H 3.158594 2.313787 6.430722 3.354171 2.058242 35 H 4.443800 4.960673 6.899291 2.518225 5.197510 36 H 4.847446 3.915537 5.433385 3.125022 5.125920 37 H 3.967858 4.653696 7.074674 3.840389 5.918833 38 H 5.095963 4.558789 6.326303 0.974012 2.528579 39 H 6.394751 4.495142 4.500524 2.338103 3.879532 40 H 6.954776 2.578931 2.611148 5.840505 5.014782 41 H 8.318586 5.198135 2.599294 4.765691 5.400277 42 H 5.633144 2.998346 5.769404 4.858578 2.130920 43 H 2.444489 6.819559 11.099381 6.057540 6.587393 44 H 7.881971 6.058858 6.598379 4.670036 3.131036 45 H 4.405701 8.673929 12.634223 6.934831 7.924387 46 H 4.927140 7.571555 10.202294 4.158017 6.497824 47 H 6.756839 10.869361 14.516489 8.463737 9.751331 48 H 7.127257 10.032087 12.474590 6.405177 8.650274 6 7 8 9 10 6 N 0.000000 7 N 5.286793 0.000000 8 N 7.128075 2.269058 0.000000 9 N 7.620482 11.158431 13.299028 0.000000 10 C 3.260756 2.980375 4.404980 10.472380 0.000000 11 C 2.489563 4.476491 5.838082 10.057568 1.558083 12 C 3.664232 2.432018 3.608364 10.611690 1.545932 13 C 4.681202 3.324723 4.138706 11.886380 1.529485 14 C 2.974649 5.405216 6.879177 10.039857 2.541482 15 C 1.301319 4.945756 6.491056 8.878739 2.539320 16 C 5.549774 4.134364 4.256613 12.994677 2.566580 17 C 5.484104 3.625300 4.472440 12.255516 2.548224 18 C 1.377797 6.122500 7.908524 6.863816 4.429214 19 C 6.873929 5.019111 4.699337 14.280771 3.858692 20 C 6.819414 4.596477 4.896844 13.598540 3.841442 21 C 6.179943 2.211200 1.325319 12.736998 3.515794 22 C 2.318756 6.446798 7.935357 7.765656 4.747609 23 C 7.396215 5.187993 4.983609 14.530359 4.325055 24 C 2.452382 6.945483 8.894567 5.400000 5.568679 25 C 6.598424 1.327939 1.355515 12.350070 4.069809 26 C 3.742274 8.022680 9.886418 4.835614 6.815654 27 C 2.836990 6.968934 9.090574 4.836518 5.714505 28 C 4.878621 8.965574 10.920547 3.515312 7.942488 29 C 4.221506 8.032330 10.202932 3.514995 7.016245 30 C 5.078892 8.977509 11.073977 2.592935 8.038356 31 C 6.469207 10.150782 12.277575 1.169387 9.364063 32 H 3.323917 4.944946 5.919129 10.937692 2.137739 33 H 3.116088 2.721730 4.222421 9.660982 2.162099 34 H 4.069783 3.309137 3.922843 11.205410 2.201869 35 H 2.750988 5.342463 7.081782 9.270296 2.814815 36 H 4.022370 5.497338 6.758305 11.012182 2.759989 37 H 3.179502 6.415169 7.840760 10.010751 3.494499 38 H 3.851903 2.035391 4.125589 9.904691 1.933580 39 H 5.241741 3.555349 4.838088 11.544753 2.715579 40 H 7.615941 5.830211 5.197712 15.126600 4.720055 41 H 7.550205 5.194176 5.521683 13.993340 4.713215 42 H 6.482903 3.238768 2.155882 13.287789 3.901879 43 H 3.361813 7.264265 8.653512 7.724972 5.754327 44 H 7.326764 2.102409 2.148473 12.612506 4.910538 45 H 4.100514 8.287947 9.984903 5.638889 7.053119 46 H 2.460366 6.347564 8.511319 5.655323 4.991375 47 H 5.844481 9.849039 11.737592 3.496901 8.897496 48 H 4.853426 8.298646 10.530156 3.496097 7.388851 11 12 13 14 15 11 C 0.000000 12 C 2.545449 0.000000 13 C 2.525405 2.526644 0.000000 14 C 1.524888 3.897373 3.047205 0.000000 15 C 1.501494 2.900655 3.863545 2.487844 0.000000 16 C 3.176122 3.076449 1.395249 3.821819 4.503345 17 C 3.561120 3.647204 1.396397 3.590196 4.894761 18 C 3.667652 4.467902 5.897411 4.265141 2.218578 19 C 4.456672 4.379427 2.452172 4.842743 5.842925 20 C 4.741259 4.804720 2.441005 4.652459 6.155357 21 C 4.800802 2.531984 3.411007 5.985966 5.410538 22 C 3.907629 4.485371 6.150249 4.792238 2.435384 23 C 5.078253 5.073185 2.795646 5.164923 6.528614 24 C 4.931911 5.645270 7.050700 5.292768 3.579865 25 C 5.598833 3.473241 4.017468 6.505124 6.181461 26 C 6.159726 6.704705 8.317089 6.603772 4.721810 27 C 5.225840 6.035219 7.125213 5.286602 4.131262 28 C 7.355096 7.880326 9.440569 7.664455 5.972088 29 C 6.589514 7.317269 8.404732 6.558217 5.515539 30 C 7.548605 8.158029 9.488351 7.653043 6.312911 31 C 8.920106 9.495885 10.793705 8.949269 7.719334 32 H 1.096007 2.801565 2.645893 2.151020 2.110106 33 H 2.852362 1.093787 3.456569 4.186768 2.642906 34 H 2.733477 1.090755 2.892706 4.204283 3.056591 35 H 2.161718 4.181674 3.500410 1.090907 2.748972 36 H 2.167801 4.228342 2.671863 1.093027 3.441621 37 H 2.163508 4.700897 4.000343 1.092188 2.728630 38 H 3.222261 2.434386 2.690764 3.768365 3.742733 39 H 3.742665 3.893536 2.131390 3.591760 4.908168 40 H 5.173999 5.055658 3.427929 5.630492 6.494612 41 H 5.621282 5.717476 3.426128 5.353815 7.006865 42 H 4.944815 2.866291 3.716418 6.208132 5.552978 43 H 4.943112 5.335179 7.143439 5.844322 3.495993 44 H 6.458566 4.456567 4.811646 7.234462 7.035709 45 H 6.337569 6.780750 8.544808 6.942532 4.842851 46 H 4.580375 5.523381 6.318860 4.481757 3.732439 47 H 8.292408 8.737456 10.406576 8.657843 6.866108 48 H 7.059396 7.820976 8.690056 6.860074 6.151893 16 17 18 19 20 16 C 0.000000 17 C 2.371348 0.000000 18 C 6.657594 6.785314 0.000000 19 C 1.385068 2.785581 8.015968 0.000000 20 C 2.757926 1.391238 8.125667 2.427251 0.000000 21 C 3.406101 4.133045 6.926783 4.118147 4.747342 22 C 6.650121 7.239074 1.376731 8.011733 8.519156 23 C 2.366407 2.385750 8.641600 1.387340 1.386476 24 C 7.942760 7.779322 1.463937 9.288581 9.147464 25 C 4.565276 4.128110 7.419021 5.153260 4.758129 26 C 9.130342 9.113441 2.503442 10.495857 10.483057 27 C 8.191524 7.615497 2.482137 9.478354 8.974626 28 C 10.341464 10.126084 3.772518 11.696246 11.504401 29 C 9.519400 8.795630 3.759209 10.788632 10.142237 30 C 10.525518 9.992390 4.270899 11.838741 11.358543 31 C 11.874551 11.217168 5.694435 13.172274 12.571502 32 H 2.773072 3.860945 4.307335 4.005003 4.835523 33 H 4.133721 4.466967 3.702953 5.456937 5.718851 34 H 2.950242 4.197915 4.730593 4.235045 5.199950 35 H 4.537236 3.774671 4.083678 5.553632 4.930801 36 H 3.348459 2.966822 5.332977 4.132314 3.813699 37 H 4.557304 4.597269 4.281450 5.522305 5.551543 38 H 3.972217 2.851001 4.937967 5.018480 4.162803 39 H 3.352925 1.084790 6.558297 3.870332 2.148564 40 H 2.153596 3.868274 8.682033 1.082747 3.412750 41 H 3.841476 2.165457 8.883277 3.402108 1.083643 42 H 3.315949 4.629142 7.162987 3.959837 5.130696 43 H 7.562819 8.270222 2.221441 8.916451 9.539143 44 H 5.445530 4.656326 8.153120 5.908398 5.169481 45 H 9.217958 9.470709 2.733603 10.592586 10.820734 46 H 7.459382 6.691311 2.674277 8.694668 8.030108 47 H 11.256676 11.140332 4.647733 12.623149 12.520075 48 H 9.887422 8.914197 4.628839 11.097560 10.220659 21 22 23 24 25 21 C 0.000000 22 C 6.828951 0.000000 23 C 4.717867 8.831228 0.000000 24 C 8.031739 2.532062 9.800771 0.000000 25 C 2.088106 7.664900 5.215435 8.248561 0.000000 26 C 9.007726 3.010490 11.085005 1.404462 9.288444 27 C 8.368115 3.777804 9.797587 1.403927 8.272406 28 C 10.131141 4.393166 12.201278 2.426321 10.217703 29 C 9.565074 4.954317 11.039348 2.426587 9.299745 30 C 10.393117 5.210533 12.189614 2.807065 10.230456 31 C 11.666792 6.609678 13.463240 4.230613 11.369758 32 H 4.771975 4.221367 4.866100 5.680156 5.928410 33 H 3.259638 3.776453 6.105835 4.777404 3.894736 34 H 2.648615 4.437014 5.186761 6.042280 4.134846 35 H 6.312663 4.900000 5.687619 4.864811 6.503472 36 H 5.953831 5.809940 4.299485 6.361516 6.447901 37 H 6.868552 4.714189 5.935414 5.290114 7.530384 38 H 3.742093 5.587435 5.060745 5.685085 3.227558 39 H 4.617249 7.201925 3.373366 7.385069 4.189283 40 H 4.584937 8.531764 2.162796 10.015964 5.863569 41 H 5.571447 9.383686 2.144836 9.806757 5.252655 42 H 1.081452 6.870987 4.819664 8.376336 3.149150 43 H 7.540304 1.080750 9.799020 2.938251 8.438504 44 H 3.132696 8.507530 5.758563 8.857355 1.081051 45 H 9.029236 2.703199 11.302577 2.164183 9.518727 46 H 7.834317 4.050834 8.914922 2.147927 7.650411 47 H 10.936084 5.049773 13.179685 3.409723 11.074547 48 H 9.991142 5.899640 11.216818 3.410295 9.532438 26 27 28 29 30 26 C 0.000000 27 C 2.414615 0.000000 28 C 1.383373 2.788887 0.000000 29 C 2.788600 1.384648 2.427553 0.000000 30 C 2.413558 2.413748 1.404791 1.403558 0.000000 31 C 3.714846 3.715541 2.451468 2.450889 1.423548 32 H 6.800177 6.139137 8.067966 7.517254 8.390522 33 H 5.767977 5.224928 6.912945 6.465496 7.224372 34 H 6.996946 6.626302 8.259815 7.947802 8.690016 35 H 6.238477 4.599242 7.166911 5.789088 6.982545 36 H 7.685484 6.287348 8.732933 7.525776 8.671189 37 H 6.511777 5.380729 7.575669 6.624075 7.632489 38 H 6.945396 5.483491 7.847236 6.582271 7.695922 39 H 8.747894 7.047187 9.654587 8.137607 9.390572 40 H 11.166683 10.308628 12.413860 11.644990 12.642348 41 H 11.169413 9.499981 12.116743 10.589888 11.860777 42 H 9.293605 8.854788 10.492269 10.104795 10.871275 43 H 2.894119 4.318016 4.227120 5.310456 5.281117 44 H 9.897850 8.748810 10.729050 9.674384 10.633239 45 H 1.085604 3.404201 2.130945 3.874153 3.391462 46 H 3.393994 1.084498 3.873316 2.146269 3.399950 47 H 2.146152 3.873682 1.084805 3.409985 2.159458 48 H 3.873545 2.147743 3.410035 1.084959 2.158014 31 32 33 34 35 31 C 0.000000 32 H 9.785975 0.000000 33 H 8.550639 3.311562 0.000000 34 H 10.066065 2.564678 1.776859 0.000000 35 H 8.216154 3.060290 4.287301 4.714615 0.000000 36 H 9.940975 2.495714 4.741502 4.512431 1.773192 37 H 8.923444 2.487850 4.912090 4.842775 1.770615 38 H 8.882806 4.031021 2.564151 3.493949 3.463165 39 H 10.548779 4.311037 4.501100 4.651602 3.451513 40 H 14.001326 4.538439 6.137722 4.705780 6.437270 41 H 13.010854 5.810989 6.567230 6.202703 5.482675 42 H 12.188904 4.678340 3.653368 2.543135 6.695947 43 H 6.608769 5.158180 4.581667 5.190325 5.965836 44 H 11.690061 6.870403 4.783541 5.187013 7.117031 45 H 4.580347 6.827572 5.855859 6.913826 6.735269 46 H 4.594277 5.575852 4.839048 6.204116 3.680808 47 H 2.674307 8.944804 7.746535 9.052663 8.206103 48 H 2.673188 8.049415 7.027950 8.543044 5.973802 36 37 38 39 40 36 H 0.000000 37 H 1.771130 0.000000 38 H 3.968785 4.804415 0.000000 39 H 3.118186 4.647003 2.378365 0.000000 40 H 4.945883 6.186574 5.995421 4.952998 0.000000 41 H 4.480740 6.246629 4.714433 2.499450 4.300139 42 H 6.163752 6.982278 4.553116 5.277142 4.189204 43 H 6.857090 5.697937 6.558393 8.252550 9.371035 44 H 7.140027 8.291954 3.749285 4.556532 6.647406 45 H 8.024538 6.795104 7.383451 9.216537 11.177168 46 H 5.417836 4.690740 4.684736 6.071039 9.573706 47 H 9.736057 8.525776 8.835591 10.694959 13.304028 48 H 7.745269 6.980847 6.759874 8.155778 12.008175 41 42 43 44 45 41 H 0.000000 42 H 6.043964 0.000000 43 H 10.422446 7.516731 0.000000 44 H 5.461439 4.165565 9.283029 0.000000 45 H 11.581547 9.201674 2.216167 10.202320 0.000000 46 H 8.506287 8.372143 4.799104 8.102128 4.297452 47 H 13.155231 11.255813 4.670575 11.591468 2.454752 48 H 10.562985 10.608426 6.335728 9.807821 4.959077 46 47 48 46 H 0.000000 47 H 4.958120 0.000000 48 H 2.479330 4.305241 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): 0.2936374 0.0605460 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 3101.8924609718 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.000020 -0.000016 -0.000267 Rot= 1.000000 -0.000038 -0.000006 0.000023 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1631 1466. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 961. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2391 952. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942429 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000083657 -0.000004476 0.000165018 2 9 0.000009408 0.000002787 0.000040161 3 9 0.000067594 0.000005421 0.000000212 4 8 -0.000009988 -0.000067172 0.000033877 5 7 0.000147398 -0.000068015 -0.000077965 6 7 -0.000054549 0.000023757 -0.000072542 7 7 0.000095584 -0.000004623 0.000048493 8 7 -0.000155241 0.000048723 0.000051555 9 7 0.000124230 0.000038164 -0.000077024 10 6 -0.000004256 0.000154013 -0.000097892 11 6 -0.000013010 -0.000123438 0.000096799 12 6 -0.000080132 -0.000031546 0.000049434 13 6 0.000013139 -0.000060161 0.000205797 14 6 -0.000021226 -0.000003625 0.000017425 15 6 -0.000014575 0.000001849 -0.000179233 16 6 -0.000040150 0.000014958 -0.000163445 17 6 -0.000113512 -0.000007653 -0.000170685 18 6 0.000062415 -0.000014472 0.000052304 19 6 0.000054603 -0.000019268 0.000068650 20 6 0.000119202 0.000053806 -0.000018897 21 6 -0.000159806 0.000102739 -0.000016995 22 6 -0.000044875 -0.000018225 -0.000044825 23 6 -0.000130775 -0.000024468 0.000012546 24 6 -0.000044249 0.000002425 0.000030261 25 6 0.000027914 -0.000078592 0.000059217 26 6 0.000013146 -0.000009870 0.000122362 27 6 0.000039760 0.000003420 -0.000069160 28 6 0.000135587 0.000008641 0.000089542 29 6 -0.000051070 0.000007407 -0.000136061 30 6 0.000002463 0.000012177 -0.000039629 31 6 -0.000216202 -0.000064441 0.000152572 32 1 0.000019964 0.000059699 -0.000046546 33 1 -0.000017295 -0.000009545 -0.000031099 34 1 0.000064782 0.000036927 -0.000001277 35 1 0.000029163 0.000001731 -0.000040484 36 1 0.000029793 0.000007497 0.000007443 37 1 -0.000010936 0.000022320 0.000003811 38 1 0.000026922 0.000004515 0.000021091 39 1 -0.000021175 0.000009992 0.000011186 40 1 -0.000006578 0.000001586 0.000002530 41 1 -0.000005971 -0.000000238 -0.000018262 42 1 0.000065722 0.000014289 -0.000022588 43 1 -0.000019476 -0.000023896 0.000002359 44 1 0.000009005 -0.000030368 0.000027322 45 1 0.000015943 0.000023918 -0.000058908 46 1 0.000028088 0.000006948 -0.000009257 47 1 -0.000032655 -0.000006396 0.000009766 48 1 -0.000017781 0.000000777 0.000011039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216202 RMS 0.000067308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159441 RMS 0.000036973 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.48D-06 DEPred=-1.61D-06 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 5.0454D-01 3.3899D-02 Trust test= 9.23D-01 RLast= 1.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00181 0.00387 0.00474 0.00682 0.00854 Eigenvalues --- 0.00987 0.01068 0.01282 0.01501 0.01661 Eigenvalues --- 0.01688 0.01761 0.01775 0.01804 0.01959 Eigenvalues --- 0.02037 0.02044 0.02119 0.02127 0.02139 Eigenvalues --- 0.02162 0.02171 0.02172 0.02188 0.02208 Eigenvalues --- 0.02213 0.02232 0.02241 0.02259 0.02261 Eigenvalues --- 0.02272 0.02336 0.02423 0.02458 0.02552 Eigenvalues --- 0.02688 0.02815 0.03887 0.04934 0.05041 Eigenvalues --- 0.05401 0.05534 0.05660 0.05684 0.05893 Eigenvalues --- 0.06760 0.07431 0.08724 0.09291 0.12749 Eigenvalues --- 0.14968 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16007 Eigenvalues --- 0.16016 0.16028 0.16147 0.16241 0.17018 Eigenvalues --- 0.17358 0.18922 0.18975 0.21996 0.22310 Eigenvalues --- 0.22420 0.22878 0.23310 0.23632 0.24143 Eigenvalues --- 0.24264 0.24467 0.24834 0.24905 0.24997 Eigenvalues --- 0.25007 0.25107 0.25548 0.26089 0.26561 Eigenvalues --- 0.27463 0.27998 0.28852 0.29415 0.29958 Eigenvalues --- 0.30599 0.32250 0.32971 0.33653 0.34309 Eigenvalues --- 0.34403 0.34526 0.34616 0.34945 0.35162 Eigenvalues --- 0.35353 0.35369 0.35401 0.35437 0.35510 Eigenvalues --- 0.35618 0.35671 0.35858 0.35903 0.36506 Eigenvalues --- 0.37001 0.39194 0.41412 0.42021 0.42224 Eigenvalues --- 0.42885 0.43356 0.44621 0.45190 0.45958 Eigenvalues --- 0.46690 0.46775 0.47059 0.47400 0.47500 Eigenvalues --- 0.48040 0.48188 0.48526 0.50340 0.52018 Eigenvalues --- 0.52823 0.53527 0.55268 0.56128 0.60392 Eigenvalues --- 0.62427 0.66188 1.24010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.93610454D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75979 -0.51912 0.34984 -0.38341 -0.17280 RFO-DIIS coefs: -0.11599 0.00893 0.05711 0.01564 Iteration 1 RMS(Cart)= 0.00625058 RMS(Int)= 0.00001417 Iteration 2 RMS(Cart)= 0.00002360 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 3.31722 0.00014 -0.00013 0.00013 -0.00000 3.31722 R2 3.23262 -0.00007 0.00047 -0.00038 0.00009 3.23270 R3 2.56438 0.00004 0.00020 -0.00013 0.00007 2.56445 R4 2.54017 -0.00007 -0.00035 0.00021 -0.00015 2.54002 R5 2.66879 -0.00006 -0.00001 0.00005 0.00004 2.66883 R6 1.84062 -0.00001 -0.00002 -0.00001 -0.00003 1.84059 R7 2.57218 -0.00011 0.00013 -0.00022 -0.00008 2.57209 R8 2.73807 -0.00003 -0.00026 0.00011 -0.00015 2.73793 R9 2.54264 0.00016 0.00002 0.00011 0.00013 2.54276 R10 2.45914 0.00002 -0.00026 0.00023 -0.00002 2.45911 R11 2.60366 0.00009 -0.00024 0.00019 -0.00005 2.60361 R12 2.50944 0.00003 0.00008 0.00001 0.00009 2.50953 R13 2.50449 -0.00003 -0.00021 0.00012 -0.00009 2.50440 R14 2.56155 0.00005 -0.00015 0.00012 -0.00003 2.56152 R15 2.20982 0.00015 -0.00015 0.00014 -0.00000 2.20982 R16 2.94435 0.00006 0.00020 -0.00013 0.00007 2.94442 R17 2.92139 0.00004 0.00011 0.00000 0.00012 2.92150 R18 2.89031 0.00006 -0.00001 0.00010 0.00009 2.89040 R19 2.88162 -0.00001 0.00003 -0.00005 -0.00002 2.88160 R20 2.83741 -0.00001 0.00008 -0.00004 0.00004 2.83745 R21 2.07115 -0.00007 0.00033 -0.00025 0.00009 2.07124 R22 2.06696 -0.00002 0.00004 -0.00007 -0.00003 2.06693 R23 2.06123 -0.00004 0.00004 -0.00008 -0.00004 2.06119 R24 2.63664 -0.00005 -0.00002 -0.00002 -0.00004 2.63660 R25 2.63881 0.00016 -0.00020 0.00025 0.00005 2.63885 R26 2.06152 0.00004 -0.00013 0.00014 0.00001 2.06152 R27 2.06552 -0.00003 0.00002 -0.00008 -0.00005 2.06547 R28 2.06394 -0.00002 0.00001 -0.00004 -0.00003 2.06391 R29 2.61740 -0.00004 -0.00008 -0.00000 -0.00009 2.61731 R30 2.62906 -0.00007 0.00004 -0.00006 -0.00002 2.62904 R31 2.04996 -0.00002 0.00006 -0.00006 -0.00000 2.04996 R32 2.60164 -0.00001 -0.00001 0.00001 -0.00000 2.60164 R33 2.76644 -0.00001 0.00015 -0.00008 0.00006 2.76650 R34 2.62169 0.00004 0.00013 -0.00003 0.00009 2.62178 R35 2.04610 0.00001 0.00001 -0.00000 0.00001 2.04611 R36 2.62006 0.00007 -0.00006 0.00008 0.00002 2.62008 R37 2.04779 0.00002 0.00001 0.00001 0.00002 2.04781 R38 2.04365 -0.00005 0.00016 -0.00016 -0.00000 2.04365 R39 2.04232 -0.00001 0.00003 -0.00004 -0.00001 2.04231 R40 2.65405 0.00008 -0.00019 0.00021 0.00002 2.65407 R41 2.65304 0.00009 0.00001 0.00008 0.00009 2.65313 R42 2.04289 -0.00004 0.00010 -0.00011 -0.00001 2.04288 R43 2.61420 0.00000 -0.00010 0.00006 -0.00005 2.61415 R44 2.05149 -0.00006 0.00018 -0.00019 -0.00001 2.05148 R45 2.61661 -0.00005 -0.00002 -0.00003 -0.00005 2.61656 R46 2.04940 -0.00002 0.00000 -0.00002 -0.00002 2.04939 R47 2.65467 0.00007 -0.00007 0.00012 0.00005 2.65472 R48 2.04998 -0.00002 0.00011 -0.00009 0.00002 2.05000 R49 2.65234 0.00007 -0.00011 0.00013 0.00002 2.65236 R50 2.05027 -0.00001 0.00011 -0.00008 0.00003 2.05031 R51 2.69012 -0.00012 0.00023 -0.00027 -0.00003 2.69008 A1 1.55805 -0.00002 -0.00001 -0.00001 -0.00002 1.55803 A2 1.86416 0.00000 0.00009 -0.00016 -0.00007 1.86409 A3 2.09160 -0.00002 0.00020 -0.00012 0.00008 2.09168 A4 1.91219 -0.00001 -0.00002 0.00002 0.00000 1.91219 A5 2.26722 0.00003 -0.00034 0.00015 -0.00019 2.26703 A6 1.95087 -0.00004 0.00032 -0.00029 0.00004 1.95091 A7 1.78029 -0.00004 0.00029 -0.00034 -0.00006 1.78023 A8 1.78572 -0.00013 0.00068 -0.00073 -0.00005 1.78568 A9 1.86458 -0.00002 0.00069 -0.00061 0.00008 1.86466 A10 1.89848 0.00001 -0.00021 0.00008 -0.00013 1.89835 A11 1.93296 0.00002 -0.00026 0.00033 0.00008 1.93304 A12 1.92299 -0.00002 0.00014 -0.00021 -0.00006 1.92292 A13 1.91554 -0.00002 -0.00058 0.00025 -0.00033 1.91521 A14 1.92827 0.00003 0.00023 0.00012 0.00036 1.92862 A15 1.93807 0.00002 -0.00007 0.00014 0.00007 1.93814 A16 1.95783 0.00001 0.00009 -0.00011 -0.00002 1.95782 A17 1.84995 -0.00003 -0.00025 -0.00001 -0.00026 1.84969 A18 1.92997 -0.00004 0.00002 -0.00015 -0.00013 1.92984 A19 1.90625 0.00001 0.00020 -0.00000 0.00019 1.90644 A20 1.87850 0.00002 0.00001 0.00015 0.00015 1.87865 A21 1.93264 0.00003 -0.00008 0.00002 -0.00005 1.93259 A22 1.90033 -0.00001 0.00031 -0.00027 0.00004 1.90037 A23 1.87515 -0.00001 -0.00011 0.00018 0.00007 1.87521 A24 1.89846 -0.00003 -0.00016 -0.00010 -0.00025 1.89821 A25 1.95644 0.00002 0.00003 0.00026 0.00029 1.95673 A26 1.89987 -0.00001 0.00001 -0.00011 -0.00010 1.89977 A27 2.14027 0.00002 0.00004 -0.00007 -0.00003 2.14024 A28 2.11299 0.00002 -0.00016 0.00019 0.00003 2.11303 A29 2.02986 -0.00004 0.00012 -0.00012 0.00000 2.02987 A30 1.92619 0.00003 -0.00066 0.00052 -0.00014 1.92605 A31 1.93242 0.00000 0.00003 -0.00002 0.00001 1.93243 A32 1.92734 -0.00003 0.00020 -0.00021 -0.00002 1.92732 A33 1.89489 -0.00001 0.00022 -0.00011 0.00011 1.89499 A34 1.89191 -0.00000 0.00009 -0.00010 -0.00001 1.89190 A35 1.89003 0.00001 0.00015 -0.00010 0.00005 1.89008 A36 1.98693 -0.00000 -0.00009 0.00009 -0.00000 1.98693 A37 2.11191 -0.00002 0.00053 -0.00024 0.00030 2.11221 A38 2.18434 0.00002 -0.00044 0.00014 -0.00029 2.18404 A39 2.07765 -0.00003 -0.00003 -0.00006 -0.00009 2.07757 A40 2.04539 -0.00003 0.00015 -0.00009 0.00007 2.04546 A41 2.16007 0.00006 -0.00013 0.00015 0.00002 2.16009 A42 2.13358 0.00000 -0.00004 0.00003 -0.00001 2.13356 A43 2.05718 0.00001 -0.00049 0.00036 -0.00013 2.05705 A44 2.09241 -0.00001 0.00053 -0.00038 0.00014 2.09256 A45 2.00121 0.00001 -0.00008 0.00008 -0.00000 2.00121 A46 2.08177 0.00004 -0.00010 0.00014 0.00004 2.08181 A47 2.20020 -0.00005 0.00018 -0.00022 -0.00004 2.20016 A48 2.04555 -0.00001 0.00013 -0.00011 0.00002 2.04556 A49 2.11280 0.00001 0.00009 -0.00002 0.00007 2.11287 A50 2.12484 0.00000 -0.00022 0.00013 -0.00009 2.12475 A51 2.06619 -0.00000 0.00007 -0.00006 0.00002 2.06621 A52 2.12211 0.00000 0.00010 -0.00008 0.00002 2.12213 A53 2.09489 -0.00000 -0.00018 0.00014 -0.00004 2.09485 A54 1.93111 0.00007 -0.00035 0.00038 0.00003 1.93114 A55 2.13691 -0.00008 0.00000 -0.00023 -0.00023 2.13667 A56 2.21512 0.00001 0.00036 -0.00015 0.00021 2.21533 A57 1.92768 0.00005 -0.00014 0.00013 -0.00001 1.92767 A58 2.10458 -0.00005 0.00021 -0.00027 -0.00006 2.10452 A59 2.25089 -0.00000 -0.00008 0.00014 0.00006 2.25096 A60 2.06796 0.00002 -0.00002 0.00001 -0.00001 2.06795 A61 2.08411 -0.00001 0.00017 -0.00012 0.00006 2.08417 A62 2.13111 -0.00001 -0.00015 0.00011 -0.00004 2.13107 A63 2.12144 -0.00004 0.00002 -0.00008 -0.00007 2.12137 A64 2.09204 0.00001 -0.00002 0.00005 0.00003 2.09208 A65 2.06970 0.00003 0.00000 0.00003 0.00003 2.06974 A66 2.01521 0.00012 -0.00060 0.00068 0.00007 2.01529 A67 2.11563 -0.00007 0.00031 -0.00036 -0.00006 2.11557 A68 2.15231 -0.00005 0.00030 -0.00031 -0.00002 2.15230 A69 2.11169 -0.00002 0.00002 -0.00002 -0.00000 2.11169 A70 2.09741 0.00002 -0.00012 0.00016 0.00004 2.09744 A71 2.07409 -0.00001 0.00010 -0.00013 -0.00004 2.07405 A72 2.11114 0.00001 -0.00021 0.00015 -0.00006 2.11109 A73 2.07324 0.00002 -0.00018 0.00021 0.00003 2.07328 A74 2.09880 -0.00003 0.00039 -0.00037 0.00002 2.09882 A75 2.09284 -0.00006 0.00018 -0.00021 -0.00002 2.09282 A76 2.10008 0.00000 0.00010 -0.00011 -0.00001 2.10007 A77 2.09027 0.00006 -0.00029 0.00032 0.00003 2.09030 A78 2.09307 -0.00006 0.00034 -0.00032 0.00002 2.09309 A79 2.10060 0.00001 -0.00002 0.00000 -0.00002 2.10059 A80 2.08952 0.00005 -0.00032 0.00032 -0.00001 2.08951 A81 2.08793 0.00010 -0.00034 0.00036 0.00002 2.08795 A82 2.09728 -0.00006 0.00008 -0.00013 -0.00004 2.09724 A83 2.09797 -0.00003 0.00026 -0.00024 0.00002 2.09799 A84 3.14158 0.00005 0.00253 -0.00122 0.00131 3.14288 A85 3.14211 -0.00000 -0.00003 -0.00019 -0.00022 3.14188 D1 0.00776 -0.00000 0.00003 -0.00007 -0.00005 0.00771 D2 -3.13018 -0.00000 0.00033 -0.00024 0.00009 -3.13009 D3 -0.00680 0.00000 0.00013 0.00010 0.00022 -0.00658 D4 -3.14015 0.00001 0.00116 -0.00016 0.00100 -3.13915 D5 -2.88235 0.00002 -0.00250 0.00090 -0.00160 -2.88394 D6 -0.80691 -0.00001 -0.00206 0.00036 -0.00170 -0.80861 D7 1.31543 0.00005 -0.00207 0.00078 -0.00130 1.31414 D8 3.00657 -0.00001 -0.00075 -0.00001 -0.00076 3.00581 D9 0.01592 -0.00002 0.00026 -0.00035 -0.00009 0.01582 D10 -1.03291 -0.00000 -0.00077 -0.00033 -0.00110 -1.03401 D11 1.05358 -0.00002 -0.00081 -0.00060 -0.00141 1.05217 D12 3.10849 -0.00004 -0.00069 -0.00078 -0.00147 3.10702 D13 1.92292 0.00000 -0.00196 0.00007 -0.00189 1.92103 D14 -2.27378 -0.00002 -0.00200 -0.00020 -0.00220 -2.27598 D15 -0.21887 -0.00003 -0.00188 -0.00038 -0.00226 -0.22113 D16 -0.02265 0.00002 -0.00024 0.00039 0.00015 -0.02250 D17 3.12814 0.00002 -0.00181 0.00111 -0.00070 3.12744 D18 -2.99339 0.00001 0.00083 0.00003 0.00087 -2.99252 D19 0.15740 0.00002 -0.00074 0.00075 0.00002 0.15742 D20 -0.00633 -0.00000 -0.00018 0.00003 -0.00015 -0.00648 D21 3.13144 -0.00000 -0.00049 0.00020 -0.00030 3.13114 D22 0.00091 0.00000 0.00028 0.00005 0.00033 0.00124 D23 3.13967 0.00001 -0.00042 0.00036 -0.00006 3.13960 D24 -0.00467 0.00001 -0.00020 0.00021 0.00001 -0.00466 D25 3.12847 0.00001 -0.00031 0.00025 -0.00006 3.12841 D26 0.01821 -0.00001 0.00011 -0.00025 -0.00013 0.01808 D27 -3.13309 -0.00002 0.00177 -0.00101 0.00076 -3.13233 D28 -0.00825 0.00000 0.00006 0.00002 0.00008 -0.00817 D29 -3.14118 0.00000 0.00017 -0.00003 0.00014 -3.14104 D30 -0.95092 0.00001 -0.00036 -0.00005 -0.00042 -0.95134 D31 1.21851 -0.00002 -0.00032 -0.00023 -0.00055 1.21796 D32 -3.01919 -0.00001 -0.00041 -0.00012 -0.00053 -3.01972 D33 -3.01037 0.00001 -0.00058 0.00031 -0.00027 -3.01064 D34 -0.84094 -0.00001 -0.00054 0.00014 -0.00040 -0.84134 D35 1.20455 0.00000 -0.00063 0.00025 -0.00039 1.20417 D36 1.14571 0.00000 -0.00059 0.00013 -0.00046 1.14525 D37 -2.96805 -0.00002 -0.00055 -0.00005 -0.00059 -2.96864 D38 -0.92256 -0.00001 -0.00064 0.00007 -0.00058 -0.92313 D39 1.28124 0.00002 0.00111 0.00014 0.00125 1.28249 D40 -0.80637 0.00003 0.00088 0.00051 0.00139 -0.80498 D41 -2.90815 0.00004 0.00095 0.00055 0.00150 -2.90665 D42 -2.96351 -0.00001 0.00190 -0.00067 0.00124 -2.96228 D43 1.23206 -0.00000 0.00166 -0.00029 0.00137 1.23344 D44 -0.86971 0.00001 0.00173 -0.00025 0.00148 -0.86823 D45 -0.84397 -0.00003 0.00142 -0.00040 0.00102 -0.84295 D46 -2.93157 -0.00002 0.00119 -0.00003 0.00116 -2.93042 D47 1.24983 -0.00000 0.00126 0.00001 0.00126 1.25110 D48 -3.05416 -0.00003 0.00136 -0.00039 0.00097 -3.05319 D49 0.07600 -0.00002 0.00197 -0.00027 0.00170 0.07770 D50 1.17452 -0.00000 0.00103 -0.00001 0.00103 1.17555 D51 -1.97850 0.00001 0.00164 0.00012 0.00175 -1.97675 D52 -0.94943 0.00002 0.00108 0.00001 0.00109 -0.94834 D53 2.18073 0.00003 0.00169 0.00013 0.00182 2.18255 D54 1.11533 0.00001 -0.00061 0.00005 -0.00057 1.11476 D55 -0.98317 0.00000 -0.00047 -0.00015 -0.00062 -0.98379 D56 -3.07635 0.00001 -0.00080 0.00013 -0.00068 -3.07703 D57 -1.06982 0.00001 -0.00070 0.00021 -0.00050 -1.07032 D58 3.11486 -0.00000 -0.00056 0.00001 -0.00055 3.11432 D59 1.02168 0.00001 -0.00089 0.00028 -0.00061 1.02108 D60 -3.13389 0.00000 -0.00084 0.00012 -0.00072 -3.13461 D61 1.05080 -0.00001 -0.00070 -0.00008 -0.00077 1.05002 D62 -1.04238 -0.00000 -0.00103 0.00020 -0.00083 -1.04322 D63 1.77681 -0.00000 -0.00340 0.00087 -0.00253 1.77428 D64 -1.36070 -0.00000 -0.00306 0.00069 -0.00237 -1.36307 D65 -2.33246 0.00001 -0.00340 0.00086 -0.00254 -2.33500 D66 0.81322 0.00001 -0.00306 0.00067 -0.00239 0.81083 D67 -0.25154 0.00001 -0.00315 0.00086 -0.00229 -0.25383 D68 2.89414 0.00001 -0.00281 0.00067 -0.00214 2.89201 D69 -0.00140 0.00002 0.00012 0.00046 0.00058 -0.00082 D70 3.12719 0.00001 0.00012 0.00035 0.00047 3.12766 D71 -3.13207 0.00001 -0.00045 0.00034 -0.00011 -3.13218 D72 -0.00348 0.00000 -0.00045 0.00023 -0.00023 -0.00371 D73 -3.13003 -0.00001 -0.00043 -0.00012 -0.00055 -3.13058 D74 0.01782 -0.00001 -0.00055 -0.00009 -0.00064 0.01718 D75 0.00083 -0.00000 0.00014 -0.00000 0.00013 0.00096 D76 -3.13451 -0.00000 0.00001 0.00003 0.00004 -3.13447 D77 3.13265 -0.00000 0.00039 -0.00031 0.00008 3.13273 D78 -0.00696 -0.00000 0.00026 -0.00024 0.00003 -0.00694 D79 0.00384 -0.00000 0.00039 -0.00020 0.00019 0.00403 D80 -3.13578 -0.00000 0.00026 -0.00012 0.00014 -3.13563 D81 0.00125 -0.00000 0.00022 -0.00024 -0.00002 0.00123 D82 -3.14060 0.00000 -0.00021 0.00020 -0.00000 -3.14060 D83 3.13646 -0.00000 0.00035 -0.00027 0.00008 3.13654 D84 -0.00539 0.00001 -0.00008 0.00017 0.00009 -0.00529 D85 0.00494 -0.00000 -0.00026 -0.00010 -0.00036 0.00458 D86 3.13741 -0.00001 -0.00140 0.00018 -0.00122 3.13618 D87 -3.13360 -0.00001 0.00050 -0.00044 0.00007 -3.13353 D88 -0.00113 -0.00001 -0.00064 -0.00016 -0.00079 -0.00192 D89 -3.11872 -0.00003 -0.00677 -0.00106 -0.00783 -3.12655 D90 0.02241 -0.00003 -0.00671 -0.00107 -0.00778 0.01462 D91 0.01969 -0.00003 -0.00757 -0.00071 -0.00828 0.01141 D92 -3.12237 -0.00003 -0.00750 -0.00073 -0.00823 -3.13061 D93 3.14147 -0.00001 0.00019 -0.00025 -0.00007 3.14140 D94 -0.00153 -0.00000 0.00000 -0.00006 -0.00006 -0.00159 D95 -0.00212 -0.00001 0.00031 -0.00033 -0.00001 -0.00213 D96 3.13807 -0.00000 0.00013 -0.00014 -0.00001 3.13806 D97 3.13929 0.00001 -0.00048 0.00046 -0.00002 3.13927 D98 -0.00089 0.00001 -0.00030 0.00027 -0.00003 -0.00091 D99 -0.00206 0.00000 -0.00006 0.00003 -0.00003 -0.00209 D100 3.14095 -0.00000 0.00012 -0.00016 -0.00004 3.14091 D101 3.14133 -0.00000 -0.00039 -0.00001 -0.00041 3.14093 D102 0.00180 -0.00001 -0.00088 -0.00020 -0.00108 0.00072 D103 0.00020 -0.00000 -0.00045 0.00000 -0.00045 -0.00025 D104 -3.13933 -0.00001 -0.00094 -0.00019 -0.00113 -3.14045 D105 -3.14086 0.00000 0.00032 0.00003 0.00036 -3.14051 D106 0.00117 0.00000 0.00034 -0.00007 0.00027 0.00144 D107 0.00027 0.00000 0.00038 0.00002 0.00040 0.00068 D108 -3.14088 0.00000 0.00040 -0.00009 0.00031 -3.14056 D109 -0.00054 0.00000 0.00021 -0.00002 0.00019 -0.00036 D110 -3.14090 -0.00000 -0.00004 -0.00008 -0.00012 -3.14102 D111 3.13901 0.00001 0.00069 0.00016 0.00086 3.13987 D112 -0.00135 0.00000 0.00044 0.00010 0.00055 -0.00080 D113 -0.00040 -0.00000 -0.00007 -0.00002 -0.00009 -0.00049 D114 3.14131 -0.00000 -0.00016 0.00000 -0.00016 3.14115 D115 3.14075 0.00000 -0.00009 0.00009 -0.00000 3.14074 D116 -0.00073 0.00000 -0.00018 0.00011 -0.00007 -0.00080 D117 0.00042 0.00000 0.00011 0.00002 0.00013 0.00054 D118 -3.14062 0.00000 -0.00006 0.00003 -0.00003 -3.14065 D119 3.14078 0.00000 0.00035 0.00008 0.00043 3.14121 D120 -0.00026 0.00000 0.00019 0.00009 0.00028 0.00002 D121 0.00005 -0.00000 -0.00017 -0.00000 -0.00018 -0.00013 D122 3.14109 -0.00000 -0.00001 -0.00001 -0.00002 3.14107 D123 3.14153 -0.00000 -0.00009 -0.00002 -0.00011 3.14142 D124 -0.00062 -0.00000 0.00008 -0.00003 0.00005 -0.00057 Item Value Threshold Converged? Maximum Force 0.000159 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.041787 0.000006 NO RMS Displacement 0.006251 0.000004 NO Predicted change in Energy=-8.192483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761404 -1.438343 2.595023 2 9 0 -3.563325 -1.043134 1.719364 3 9 0 -6.944486 -0.999968 -1.526890 4 8 0 -0.807171 0.401233 -1.192994 5 7 0 -2.263238 1.998030 0.866150 6 7 0 1.602504 -1.022139 0.199008 7 7 0 -2.041764 2.789959 -0.218456 8 7 0 -3.946495 3.408982 0.848213 9 7 0 8.796266 0.575871 -1.741419 10 6 0 -1.523809 -0.143368 -0.104700 11 6 0 -0.840541 -1.497108 0.253459 12 6 0 -1.431393 0.833142 1.090282 13 6 0 -2.984975 -0.387199 -0.485505 14 6 0 -0.755891 -2.407562 -0.966854 15 6 0 0.518342 -1.302559 0.861848 16 6 0 -3.939303 -0.823401 0.434084 17 6 0 -3.436262 -0.167985 -1.788685 18 6 0 2.691572 -0.890247 1.032544 19 6 0 -5.271077 -1.036308 0.118907 20 6 0 -4.762139 -0.369447 -2.158795 21 6 0 -3.404767 2.372755 1.472004 22 6 0 2.418574 -1.079261 2.368631 23 6 0 -5.657850 -0.801291 -1.192588 24 6 0 4.000359 -0.576707 0.456367 25 6 0 -3.080531 3.616104 -0.173833 26 6 0 5.145378 -0.449293 1.259637 27 6 0 4.128999 -0.396997 -0.930104 28 6 0 6.376715 -0.153471 0.702903 29 6 0 5.356132 -0.101116 -1.499119 30 6 0 6.493267 0.023444 -0.685847 31 6 0 7.757952 0.326859 -1.264597 32 1 0 -1.479249 -1.966488 1.010472 33 1 0 -0.392299 1.156185 1.201013 34 1 0 -1.758514 0.372425 2.023254 35 1 0 -0.117699 -1.960446 -1.730324 36 1 0 -1.747670 -2.573121 -1.395352 37 1 0 -0.335555 -3.377047 -0.690706 38 1 0 -1.071643 1.335877 -1.264851 39 1 0 -2.713729 0.165148 -2.526070 40 1 0 -5.976249 -1.370421 0.869545 41 1 0 -5.100696 -0.196865 -3.173634 42 1 0 -3.785785 1.872034 2.351572 43 1 0 3.091994 -1.035547 3.212788 44 1 0 -3.204832 4.399985 -0.907820 45 1 0 5.075573 -0.584036 2.334576 46 1 0 3.246785 -0.493677 -1.553375 47 1 0 7.254251 -0.058045 1.333495 48 1 0 5.444466 0.035385 -2.571842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430152 0.000000 3 F 8.750033 4.687460 0.000000 4 O 4.493722 4.261972 6.304085 0.000000 5 N 4.893477 3.415680 6.052166 2.984957 0.000000 6 N 2.573239 5.384952 8.719533 3.125730 4.950804 7 N 5.801030 4.556632 6.333422 2.860063 1.361093 8 N 6.979413 4.552697 5.836772 4.802961 2.196465 9 N 9.349909 12.936680 15.820891 9.620669 11.451402 10 C 3.766651 2.880349 5.669226 1.412283 2.464729 11 C 2.837711 3.125463 6.377690 2.386847 3.823015 12 C 3.497463 2.908829 6.372133 2.406148 1.448849 13 C 4.962853 2.371959 4.139770 2.421775 2.834994 14 C 3.991057 4.118145 6.371316 2.818350 5.004122 15 C 1.755395 4.178832 7.841647 2.980313 4.316375 16 C 5.210034 1.357051 3.592731 3.735955 3.310037 17 C 6.200895 3.617794 3.615020 2.755172 3.621568 18 C 2.543088 6.294349 9.970775 4.343057 5.737593 19 C 6.533269 2.340497 2.347396 4.869709 4.337357 20 C 7.365518 4.114745 2.357859 4.143488 4.582548 21 C 5.756962 3.428501 5.735698 4.211487 1.345572 22 C 1.710674 6.017139 10.141413 5.028167 5.800563 23 C 7.480551 3.595133 1.344122 4.997514 4.857776 24 C 3.975814 7.682580 11.131132 5.175819 6.784530 25 C 6.926360 5.052304 6.170011 4.067217 2.089904 26 C 4.688358 8.741024 12.419050 6.493969 7.812286 27 C 4.985140 8.161435 11.105936 5.007200 7.058568 28 C 6.063227 10.031404 13.533031 7.450526 8.905301 29 C 6.297753 9.529046 12.333446 6.191313 8.249588 30 C 6.764258 10.395079 13.502887 7.327777 9.109560 31 C 8.183171 11.787799 14.764517 8.565745 10.380614 32 H 2.794685 2.387149 6.102556 3.303491 4.043868 33 H 3.163204 3.893725 7.417655 2.544277 2.078762 34 H 3.155279 2.313763 6.432829 3.354122 2.058209 35 H 4.444551 4.961264 6.897023 2.518257 5.197552 36 H 4.848326 3.916494 5.431300 3.126063 5.125976 37 H 3.969623 4.655543 7.073025 3.840587 5.918717 38 H 5.094603 4.557818 6.325751 0.973997 2.529726 39 H 6.393224 4.495049 4.500574 2.338331 3.881953 40 H 6.955419 2.579053 2.611056 5.840565 5.013274 41 H 8.317625 5.198183 2.599289 4.766027 5.402646 42 H 5.629812 2.991217 5.767864 4.857916 2.130845 43 H 2.444489 6.820824 11.099402 6.056297 6.586942 44 H 7.879530 6.054598 6.597557 4.671201 3.130967 45 H 4.405647 8.672935 12.631933 6.929731 7.917164 46 H 4.927344 7.575640 10.203874 4.167169 6.513299 47 H 6.756755 10.869188 14.514584 8.460532 9.748254 48 H 7.127372 10.035833 12.475977 6.412334 8.664899 6 7 8 9 10 6 N 0.000000 7 N 5.290280 0.000000 8 N 7.130756 2.269134 0.000000 9 N 7.620309 11.166222 13.308293 0.000000 10 C 3.261642 2.980877 4.404161 10.473782 0.000000 11 C 2.489383 4.477118 5.836985 10.057079 1.558122 12 C 3.666192 2.431971 3.608224 10.615542 1.545994 13 C 4.681524 3.324950 4.136945 11.887071 1.529533 14 C 2.973325 5.406274 6.877979 10.037158 2.541571 15 C 1.301306 4.946707 6.491038 8.878599 2.539354 16 C 5.550350 4.133139 4.252601 12.995596 2.566582 17 C 5.483581 3.627627 4.473060 12.255215 2.548310 18 C 1.377769 6.124818 7.910832 6.863794 4.429514 19 C 6.874062 5.018226 4.695424 14.281109 3.858673 20 C 6.818645 4.598609 4.897336 13.597728 3.841510 21 C 6.182118 2.211220 1.325274 12.744414 3.514950 22 C 2.318727 6.446588 7.935370 7.765754 4.747173 23 C 7.395813 5.188649 4.981967 14.529944 4.325118 24 C 2.452418 6.949611 8.898975 5.399947 5.569472 25 C 6.601752 1.327985 1.355497 12.359557 4.069618 26 C 3.742332 8.020756 9.885227 4.835936 6.814181 27 C 2.837054 6.981508 9.102828 4.836123 5.718379 28 C 4.878687 8.965683 10.921576 3.515804 7.941700 29 C 4.221568 8.045326 10.216144 3.514477 7.019955 30 C 5.078955 8.984366 11.081689 2.592916 8.039843 31 C 6.469272 10.158529 12.286477 1.169386 9.365766 32 H 3.323773 4.944742 5.916866 10.937216 2.137606 33 H 3.119029 2.721186 4.222780 9.665630 2.161953 34 H 4.070519 3.309073 3.922838 11.207923 2.202117 35 H 2.749879 5.343605 7.080910 9.267783 2.814528 36 H 4.021342 5.498564 6.756772 11.009564 2.760362 37 H 3.176988 6.416084 7.839473 10.005984 3.494571 38 H 3.854113 2.037261 4.126448 9.908600 1.933538 39 H 5.240760 3.558968 4.840244 11.544019 2.715533 40 H 7.616326 5.828609 5.192595 15.127207 4.720067 41 H 7.549084 5.197236 5.523547 13.991923 4.713314 42 H 6.484090 3.238710 2.155951 13.294383 3.900212 43 H 3.361789 7.263842 8.653633 7.725254 5.753898 44 H 7.330414 2.102411 2.148442 12.623197 4.910488 45 H 4.100584 8.279994 9.977533 5.639386 7.049546 46 H 2.460443 6.366555 8.528871 5.654735 4.997994 47 H 5.844552 9.845587 11.735096 3.497821 8.895506 48 H 4.853518 8.316835 10.548368 3.495182 7.394295 11 12 13 14 15 11 C 0.000000 12 C 2.545475 0.000000 13 C 2.525185 2.527045 0.000000 14 C 1.524879 3.897471 3.046699 0.000000 15 C 1.501516 2.900839 3.863479 2.487741 0.000000 16 C 3.176292 3.076418 1.395227 3.821819 4.503685 17 C 3.560152 3.648315 1.396421 3.588244 4.894024 18 C 3.667571 4.469031 5.897517 4.264369 2.218573 19 C 4.456466 4.379679 2.452126 4.842119 5.842963 20 C 4.740202 4.805892 2.441010 4.650232 6.154548 21 C 4.799577 2.531862 3.409606 5.984647 5.410269 22 C 3.907733 4.484831 6.150071 4.792397 2.435393 23 C 5.077565 5.074032 2.795657 5.163357 6.528194 24 C 4.931798 5.647429 7.051094 5.291456 3.579905 25 C 5.598667 3.473114 4.016554 6.505182 6.182052 26 C 6.159671 6.702778 8.315769 6.604321 4.721839 27 C 5.225648 6.042612 7.127860 5.282602 4.131341 28 C 7.355008 7.879721 9.439712 7.664404 5.972118 29 C 6.589315 7.324502 8.407337 6.554374 5.515599 30 C 7.548452 8.161525 9.489249 7.651082 6.312953 31 C 8.919946 9.499781 10.794783 8.947136 7.719373 32 H 1.096054 2.801176 2.645621 2.151189 2.110275 33 H 2.852848 1.093771 3.456638 4.187140 2.643808 34 H 2.733130 1.090736 2.893978 4.204085 3.055897 35 H 2.161614 4.181596 3.499421 1.090912 2.748948 36 H 2.167779 4.228598 2.671517 1.092998 3.441524 37 H 2.163476 4.700901 4.000090 1.092173 2.728198 38 H 3.222495 2.434916 2.690206 3.768533 3.743293 39 H 3.741351 3.894689 2.131329 3.589306 4.906978 40 H 5.174080 5.055703 3.427916 5.630290 6.494950 41 H 5.620010 5.718888 3.426155 5.351110 7.005802 42 H 4.942434 2.865887 3.714086 6.205413 5.551831 43 H 4.943227 5.334609 7.143337 5.844489 3.495983 44 H 6.458649 4.456441 4.810802 7.234880 7.036530 45 H 6.337598 6.774752 8.541898 6.944830 4.842887 46 H 4.580149 5.534864 6.323489 4.475308 3.732559 47 H 8.292348 8.734631 10.404751 8.658765 6.866130 48 H 7.059191 7.831028 8.694069 6.854809 6.151993 16 17 18 19 20 16 C 0.000000 17 C 2.371354 0.000000 18 C 6.658162 6.784640 0.000000 19 C 1.385022 2.785577 8.016224 0.000000 20 C 2.757925 1.391230 8.124881 2.427272 0.000000 21 C 3.402708 4.133817 6.928611 4.115300 4.748140 22 C 6.650604 7.238286 1.376729 8.012105 8.518454 23 C 2.366421 2.385762 8.641294 1.387388 1.386485 24 C 7.943525 7.778859 1.463971 9.288953 9.146771 25 C 4.562484 4.129603 7.421571 5.150643 4.759464 26 C 9.129782 9.111308 2.503433 10.495160 10.480981 27 C 8.193920 7.617269 2.482233 9.480009 8.975678 28 C 10.341242 10.124363 3.772503 11.695790 11.502610 29 C 9.521768 8.797414 3.759245 10.790280 10.143302 30 C 10.526629 9.992419 4.270900 11.839362 11.358174 31 C 11.875790 11.217395 5.694419 13.172999 12.571282 32 H 2.773218 3.860024 4.307496 4.004758 4.834476 33 H 4.133785 4.467374 3.704932 5.457147 5.719386 34 H 2.951492 4.199733 4.730656 4.236646 5.202084 35 H 4.536760 3.772158 4.082985 5.552566 4.928052 36 H 3.348375 2.964917 5.332318 4.131486 3.811306 37 H 4.557769 4.595434 4.279867 5.522129 5.549377 38 H 3.971440 2.850864 4.939174 5.017698 4.162575 39 H 3.352875 1.084790 6.557047 3.870327 2.148643 40 H 2.153603 3.868278 8.682641 1.082754 3.412748 41 H 3.841485 2.165470 8.882125 3.402135 1.083653 42 H 3.311450 4.628776 7.164229 3.955924 5.130391 43 H 7.563421 8.269553 2.221466 8.917009 9.538605 44 H 5.442786 4.657879 8.155927 5.905660 5.170844 45 H 9.216135 9.467085 2.733589 10.590887 10.817440 46 H 7.463148 6.695115 2.674417 8.697411 8.032736 47 H 11.255681 11.137646 4.647706 12.622047 12.517456 48 H 9.890815 8.917512 4.628911 11.100068 10.222978 21 22 23 24 25 21 C 0.000000 22 C 6.828737 0.000000 23 C 4.717096 8.831090 0.000000 24 C 8.035343 2.532066 9.800535 0.000000 25 C 2.088020 7.664902 5.214769 8.253231 0.000000 26 C 9.006333 3.010347 11.083638 1.404473 9.286973 27 C 8.378501 3.777922 9.798712 1.403976 8.285786 28 C 10.131669 4.393019 12.200135 2.426308 10.218505 29 C 9.576061 4.954341 11.040470 2.426568 9.314042 30 C 10.399359 5.210463 12.189611 2.807031 10.238505 31 C 11.673944 6.609575 13.463344 4.230562 11.378999 32 H 4.769660 4.221941 4.865374 5.680196 5.927226 33 H 3.260129 3.776447 6.106313 4.780466 3.894612 34 H 2.648649 4.435621 5.188841 6.043228 4.134776 35 H 6.311604 4.900060 5.685602 4.863615 6.503764 36 H 5.952260 5.810058 4.297674 6.360375 6.447879 37 H 6.867139 4.714296 5.934073 5.287517 7.530353 38 H 3.742854 5.587190 5.060237 5.687335 3.228837 39 H 4.619054 7.200498 3.373429 7.384055 4.192453 40 H 4.581140 8.532590 2.162794 10.016657 5.859970 41 H 5.573247 9.382683 2.144830 9.805631 5.255341 42 H 1.081451 6.870553 4.817921 8.379271 3.149101 43 H 7.540208 1.080743 9.799080 2.938284 8.438431 44 H 3.132602 8.507641 5.757748 8.862463 1.081044 45 H 9.022350 2.702971 11.300196 2.164210 9.510800 46 H 7.849362 4.051046 8.917248 2.147983 7.669965 47 H 10.933555 5.049571 13.177854 3.409717 11.071546 48 H 10.006243 5.899723 11.218903 3.410301 9.552359 26 27 28 29 30 26 C 0.000000 27 C 2.414690 0.000000 28 C 1.383348 2.788950 0.000000 29 C 2.788615 1.384621 2.427598 0.000000 30 C 2.413544 2.413751 1.404817 1.403568 0.000000 31 C 3.714796 3.715528 2.451446 2.450899 1.423531 32 H 6.800709 6.138533 8.068320 7.516654 8.390372 33 H 5.766009 5.234135 6.912514 6.474254 7.228718 34 H 6.994430 6.631526 8.258440 7.952957 8.692118 35 H 6.238864 4.595560 7.166809 5.785618 6.980804 36 H 7.685943 6.283885 8.732869 7.522338 8.669406 37 H 6.512773 5.373105 7.575497 6.616687 7.628642 38 H 6.943430 5.491956 7.846543 6.590608 7.699714 39 H 8.744980 7.048833 9.652147 8.139298 9.390169 40 H 11.166523 10.310303 12.413881 11.646654 12.643218 41 H 11.166899 9.500566 12.114470 10.590487 11.859916 42 H 9.292285 8.863504 10.492720 10.114137 10.876678 43 H 2.893938 4.318180 4.226934 5.310512 5.281049 44 H 9.896432 8.763367 10.730071 9.690182 10.642204 45 H 1.085598 3.404279 2.130895 3.874163 3.391437 46 H 3.394062 1.084488 3.873369 2.146250 3.399951 47 H 2.146130 3.873753 1.084814 3.410046 2.159509 48 H 3.873577 2.147722 3.410089 1.084975 2.158033 31 32 33 34 35 31 C 0.000000 32 H 9.785768 0.000000 33 H 8.555326 3.311925 0.000000 34 H 10.068523 2.564026 1.776767 0.000000 35 H 8.214289 3.060362 4.287368 4.714224 0.000000 36 H 9.939005 2.495605 4.741927 4.512564 1.773241 37 H 8.919256 2.488317 4.912434 4.842410 1.770600 38 H 8.887061 4.030986 2.564037 3.494519 3.463007 39 H 10.548629 4.309865 4.501371 4.653144 3.448294 40 H 14.002271 4.538521 6.137924 4.707213 6.436619 41 H 13.010132 5.809749 6.567899 6.204992 5.479381 42 H 12.195167 4.674709 3.654036 2.542921 6.693626 43 H 6.608653 5.158789 4.581617 5.188911 5.965896 44 H 11.700439 6.869458 4.783279 5.186932 7.117723 45 H 4.580276 6.828624 5.849012 6.907711 6.737060 46 H 4.594268 5.574754 4.853002 6.212521 3.674572 47 H 2.674312 8.945419 7.743489 9.049364 8.206812 48 H 2.673213 8.048496 7.039776 8.550521 5.969017 36 37 38 39 40 36 H 0.000000 37 H 1.771127 0.000000 38 H 3.969170 4.804490 0.000000 39 H 3.116073 4.644504 2.378598 0.000000 40 H 4.945415 6.186951 5.994569 4.953000 0.000000 41 H 4.477908 6.243801 4.714448 2.499601 4.300131 42 H 6.160581 6.979426 4.553301 5.277704 4.184262 43 H 6.857217 5.698068 6.558107 8.251216 9.372084 44 H 7.140394 8.292292 3.750563 4.560018 6.643596 45 H 8.026547 6.799525 7.377682 9.211969 11.176202 46 H 5.412360 4.678801 4.698865 6.075188 9.576199 47 H 9.736878 8.527503 8.832606 10.691430 13.303523 48 H 7.740494 6.970796 6.771940 8.159355 12.010502 41 42 43 44 45 41 H 0.000000 42 H 6.044604 0.000000 43 H 10.421609 7.516618 0.000000 44 H 5.464362 4.165535 9.283018 0.000000 45 H 11.577855 9.195446 2.215785 10.194052 0.000000 46 H 8.508453 8.384643 4.799363 8.123301 4.297533 47 H 13.152117 11.253625 4.670293 11.588353 2.454683 48 H 10.564872 10.621244 6.335847 9.830008 4.959103 46 47 48 46 H 0.000000 47 H 4.958182 0.000000 48 H 2.479311 4.305311 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): 0.2937298 0.0605095 0.0594069 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 3101.8778872326 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.000079 -0.000046 0.000061 Rot= 1.000000 -0.000071 -0.000010 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 184. 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 2.89D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3124 591. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942516 A.U. after 8 cycles NFock= 8 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 0.000104227 -0.000025989 0.000157594 2 9 -0.000005471 0.000003951 0.000025314 3 9 0.000021320 0.000000370 -0.000015846 4 8 -0.000053398 -0.000056127 0.000031589 5 7 0.000102838 -0.000028643 -0.000030397 6 7 -0.000039258 0.000026535 -0.000082416 7 7 0.000064033 -0.000005344 0.000016298 8 7 -0.000149702 0.000069555 0.000059606 9 7 0.000153397 0.000028881 -0.000032269 10 6 -0.000025313 0.000123392 -0.000078703 11 6 -0.000011486 -0.000111770 0.000125039 12 6 -0.000066245 -0.000045554 0.000015378 13 6 0.000041846 -0.000047089 0.000187327 14 6 -0.000014777 0.000014593 0.000034248 15 6 -0.000032084 0.000007003 -0.000193939 16 6 -0.000009514 0.000020275 -0.000134633 17 6 -0.000088484 0.000008064 -0.000135475 18 6 0.000096401 -0.000015522 0.000054080 19 6 0.000006398 -0.000023408 0.000036932 20 6 0.000105197 0.000055552 -0.000029412 21 6 -0.000138693 0.000015257 -0.000034297 22 6 -0.000074993 -0.000005158 -0.000042028 23 6 -0.000060899 -0.000022900 0.000058490 24 6 -0.000061415 -0.000003402 0.000018697 25 6 0.000068564 -0.000073405 0.000031366 26 6 -0.000004224 -0.000013299 0.000118475 27 6 0.000031692 0.000001024 -0.000004969 28 6 0.000136794 0.000012758 0.000061365 29 6 -0.000023104 0.000013224 -0.000164783 30 6 0.000027248 -0.000000175 0.000041073 31 6 -0.000260775 -0.000041486 0.000042896 32 1 0.000043472 0.000054723 -0.000058625 33 1 -0.000014318 -0.000000225 -0.000027507 34 1 0.000053010 0.000025054 -0.000002916 35 1 0.000024150 -0.000006665 -0.000043930 36 1 0.000021768 0.000005457 -0.000001570 37 1 -0.000009403 0.000013893 0.000003951 38 1 0.000043573 0.000004203 0.000032449 39 1 -0.000028475 0.000006936 -0.000004090 40 1 0.000000590 0.000001707 0.000002938 41 1 -0.000001127 0.000000338 -0.000013159 42 1 0.000060683 0.000038042 -0.000006391 43 1 -0.000022639 -0.000019568 0.000003186 44 1 0.000007187 -0.000024851 0.000023177 45 1 0.000012926 0.000019690 -0.000054684 46 1 0.000020489 0.000006212 -0.000015120 47 1 -0.000036393 -0.000006726 0.000004422 48 1 -0.000015611 0.000000618 0.000021271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260775 RMS 0.000062462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155672 RMS 0.000034135 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= -8.70D-07 DEPred=-8.19D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00163 0.00387 0.00470 0.00695 0.00861 Eigenvalues --- 0.00988 0.01056 0.01286 0.01496 0.01669 Eigenvalues --- 0.01708 0.01767 0.01795 0.01803 0.01960 Eigenvalues --- 0.02035 0.02044 0.02118 0.02126 0.02138 Eigenvalues --- 0.02160 0.02171 0.02172 0.02189 0.02207 Eigenvalues --- 0.02213 0.02232 0.02241 0.02259 0.02261 Eigenvalues --- 0.02272 0.02337 0.02422 0.02460 0.02612 Eigenvalues --- 0.02738 0.02818 0.03900 0.04917 0.05016 Eigenvalues --- 0.05403 0.05646 0.05678 0.05719 0.05912 Eigenvalues --- 0.06721 0.07463 0.08873 0.09293 0.12745 Eigenvalues --- 0.15002 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16044 0.16145 0.16211 0.16982 Eigenvalues --- 0.17330 0.18927 0.19104 0.21996 0.22318 Eigenvalues --- 0.22432 0.22861 0.23317 0.23665 0.24202 Eigenvalues --- 0.24253 0.24479 0.24876 0.24990 0.24999 Eigenvalues --- 0.25082 0.25224 0.25501 0.26122 0.27461 Eigenvalues --- 0.27633 0.28297 0.28881 0.29587 0.30062 Eigenvalues --- 0.31641 0.32317 0.32971 0.33789 0.34337 Eigenvalues --- 0.34477 0.34541 0.34639 0.34995 0.35225 Eigenvalues --- 0.35345 0.35374 0.35414 0.35500 0.35559 Eigenvalues --- 0.35621 0.35675 0.35866 0.35911 0.36518 Eigenvalues --- 0.37200 0.39113 0.41423 0.41999 0.42239 Eigenvalues --- 0.42930 0.43446 0.44683 0.45359 0.46002 Eigenvalues --- 0.46678 0.46807 0.47060 0.47426 0.47517 Eigenvalues --- 0.48036 0.48110 0.49067 0.50285 0.52045 Eigenvalues --- 0.52751 0.53209 0.55310 0.55771 0.59905 Eigenvalues --- 0.61852 0.65107 1.23653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.27383905D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12126 0.50739 -0.52314 0.02283 -0.18101 RFO-DIIS coefs: -0.04983 0.04005 0.00448 0.03950 0.01847 Iteration 1 RMS(Cart)= 0.00278432 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31722 0.00014 0.00017 0.00004 0.00022 3.31744 R2 3.23270 -0.00009 0.00025 -0.00030 -0.00005 3.23265 R3 2.56445 0.00002 0.00020 -0.00013 0.00007 2.56452 R4 2.54002 -0.00002 -0.00031 0.00021 -0.00011 2.53991 R5 2.66883 -0.00007 -0.00013 0.00008 -0.00004 2.66878 R6 1.84059 -0.00001 -0.00003 0.00000 -0.00002 1.84056 R7 2.57209 -0.00008 0.00004 -0.00010 -0.00006 2.57203 R8 2.73793 -0.00002 -0.00027 0.00016 -0.00011 2.73782 R9 2.54276 0.00012 0.00013 0.00002 0.00014 2.54291 R10 2.45911 0.00004 -0.00019 0.00019 -0.00000 2.45911 R11 2.60361 0.00010 -0.00007 0.00013 0.00006 2.60367 R12 2.50953 -0.00000 0.00005 -0.00002 0.00003 2.50956 R13 2.50440 0.00001 -0.00018 0.00015 -0.00002 2.50438 R14 2.56152 0.00007 -0.00005 0.00008 0.00004 2.56155 R15 2.20982 0.00016 -0.00005 0.00010 0.00005 2.20986 R16 2.94442 0.00007 0.00029 -0.00011 0.00019 2.94461 R17 2.92150 -0.00000 0.00010 -0.00004 0.00005 2.92156 R18 2.89040 0.00002 0.00018 -0.00010 0.00008 2.89048 R19 2.88160 -0.00002 0.00006 -0.00006 -0.00001 2.88160 R20 2.83745 -0.00002 0.00003 -0.00002 0.00000 2.83746 R21 2.07124 -0.00009 0.00012 -0.00017 -0.00005 2.07119 R22 2.06693 -0.00002 0.00002 -0.00005 -0.00003 2.06690 R23 2.06119 -0.00003 -0.00004 -0.00002 -0.00006 2.06114 R24 2.63660 -0.00004 -0.00002 -0.00005 -0.00007 2.63653 R25 2.63885 0.00014 0.00002 0.00013 0.00015 2.63901 R26 2.06152 0.00004 -0.00004 0.00008 0.00005 2.06157 R27 2.06547 -0.00002 -0.00003 -0.00003 -0.00006 2.06541 R28 2.06391 -0.00001 -0.00002 -0.00001 -0.00003 2.06388 R29 2.61731 -0.00001 -0.00009 0.00003 -0.00006 2.61725 R30 2.62904 -0.00007 -0.00004 -0.00003 -0.00007 2.62897 R31 2.04996 -0.00002 0.00002 -0.00003 -0.00002 2.04994 R32 2.60164 -0.00001 -0.00004 0.00001 -0.00003 2.60161 R33 2.76650 -0.00003 0.00010 -0.00009 0.00001 2.76652 R34 2.62178 0.00001 0.00011 -0.00005 0.00006 2.62184 R35 2.04611 0.00000 0.00002 -0.00001 0.00001 2.04612 R36 2.62008 0.00007 0.00002 0.00005 0.00008 2.62015 R37 2.04781 0.00001 0.00003 -0.00001 0.00003 2.04783 R38 2.04365 -0.00005 0.00005 -0.00010 -0.00005 2.04360 R39 2.04231 -0.00001 0.00002 -0.00003 -0.00001 2.04230 R40 2.65407 0.00007 -0.00006 0.00013 0.00007 2.65414 R41 2.65313 0.00006 0.00013 -0.00002 0.00011 2.65324 R42 2.04288 -0.00003 0.00003 -0.00006 -0.00003 2.04285 R43 2.61415 0.00003 -0.00008 0.00007 -0.00001 2.61414 R44 2.05148 -0.00006 0.00006 -0.00013 -0.00007 2.05142 R45 2.61656 -0.00003 -0.00008 0.00002 -0.00006 2.61649 R46 2.04939 -0.00001 -0.00003 0.00001 -0.00002 2.04936 R47 2.65472 0.00005 0.00003 0.00005 0.00008 2.65480 R48 2.05000 -0.00003 0.00005 -0.00007 -0.00002 2.04998 R49 2.65236 0.00005 -0.00002 0.00008 0.00006 2.65242 R50 2.05031 -0.00002 0.00007 -0.00008 -0.00000 2.05030 R51 2.69008 -0.00010 0.00004 -0.00016 -0.00012 2.68997 A1 1.55803 -0.00001 -0.00004 0.00001 -0.00003 1.55800 A2 1.86409 0.00001 0.00005 -0.00002 0.00004 1.86412 A3 2.09168 -0.00007 0.00002 -0.00007 -0.00006 2.09163 A4 1.91219 -0.00000 0.00002 -0.00004 -0.00002 1.91217 A5 2.26703 0.00007 -0.00012 0.00014 0.00003 2.26706 A6 1.95091 -0.00005 0.00020 -0.00021 -0.00001 1.95090 A7 1.78023 -0.00003 0.00009 -0.00011 -0.00003 1.78020 A8 1.78568 -0.00011 0.00033 -0.00041 -0.00008 1.78560 A9 1.86466 -0.00003 0.00036 -0.00038 -0.00001 1.86464 A10 1.89835 0.00000 -0.00020 0.00016 -0.00004 1.89831 A11 1.93304 0.00001 -0.00016 0.00022 0.00006 1.93310 A12 1.92292 0.00000 -0.00008 -0.00003 -0.00011 1.92281 A13 1.91521 0.00001 -0.00034 0.00019 -0.00015 1.91506 A14 1.92862 0.00001 0.00041 -0.00016 0.00025 1.92887 A15 1.93814 0.00001 0.00005 0.00005 0.00010 1.93823 A16 1.95782 0.00001 0.00000 -0.00002 -0.00001 1.95780 A17 1.84969 -0.00001 -0.00025 0.00008 -0.00017 1.84952 A18 1.92984 -0.00003 -0.00007 -0.00007 -0.00014 1.92970 A19 1.90644 0.00001 0.00023 -0.00010 0.00013 1.90658 A20 1.87865 0.00001 0.00004 0.00006 0.00010 1.87876 A21 1.93259 -0.00002 -0.00006 0.00002 -0.00004 1.93255 A22 1.90037 -0.00001 0.00006 -0.00016 -0.00011 1.90026 A23 1.87521 0.00002 0.00011 0.00008 0.00019 1.87541 A24 1.89821 -0.00001 -0.00022 -0.00005 -0.00027 1.89794 A25 1.95673 0.00003 0.00017 0.00013 0.00031 1.95704 A26 1.89977 -0.00001 -0.00007 -0.00003 -0.00010 1.89968 A27 2.14024 0.00004 0.00022 -0.00018 0.00004 2.14028 A28 2.11303 0.00000 -0.00019 0.00021 0.00002 2.11305 A29 2.02987 -0.00004 -0.00003 -0.00003 -0.00005 2.02981 A30 1.92605 0.00004 -0.00037 0.00040 0.00003 1.92608 A31 1.93243 0.00000 0.00005 -0.00001 0.00003 1.93247 A32 1.92732 -0.00003 0.00006 -0.00014 -0.00008 1.92724 A33 1.89499 -0.00002 0.00015 -0.00010 0.00004 1.89504 A34 1.89190 -0.00001 0.00005 -0.00007 -0.00003 1.89188 A35 1.89008 0.00000 0.00008 -0.00008 0.00000 1.89009 A36 1.98693 -0.00001 -0.00009 0.00006 -0.00003 1.98690 A37 2.11221 -0.00005 0.00028 -0.00021 0.00007 2.11228 A38 2.18404 0.00005 -0.00019 0.00015 -0.00004 2.18400 A39 2.07757 -0.00001 0.00003 -0.00010 -0.00007 2.07750 A40 2.04546 -0.00004 -0.00004 0.00002 -0.00002 2.04544 A41 2.16009 0.00005 0.00001 0.00008 0.00009 2.16018 A42 2.13356 0.00000 0.00001 -0.00002 -0.00000 2.13356 A43 2.05705 0.00002 -0.00037 0.00033 -0.00004 2.05701 A44 2.09256 -0.00002 0.00035 -0.00031 0.00004 2.09260 A45 2.00121 0.00001 -0.00005 0.00005 0.00000 2.00121 A46 2.08181 0.00003 0.00003 0.00006 0.00008 2.08189 A47 2.20016 -0.00004 0.00002 -0.00011 -0.00009 2.20007 A48 2.04556 -0.00001 0.00008 -0.00010 -0.00002 2.04555 A49 2.11287 0.00000 0.00007 -0.00003 0.00004 2.11291 A50 2.12475 0.00001 -0.00015 0.00013 -0.00002 2.12473 A51 2.06621 0.00000 0.00006 -0.00004 0.00002 2.06623 A52 2.12213 -0.00000 0.00009 -0.00008 0.00001 2.12214 A53 2.09485 -0.00000 -0.00015 0.00012 -0.00003 2.09482 A54 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0.00011 -0.00003 -3.13464 D61 1.05002 -0.00000 -0.00011 -0.00002 -0.00012 1.04990 D62 -1.04322 0.00001 -0.00027 0.00018 -0.00010 -1.04331 D63 1.77428 0.00002 -0.00145 0.00099 -0.00045 1.77383 D64 -1.36307 0.00001 -0.00141 0.00087 -0.00054 -1.36360 D65 -2.33500 0.00002 -0.00143 0.00099 -0.00044 -2.33544 D66 0.81083 0.00002 -0.00140 0.00087 -0.00053 0.81031 D67 -0.25383 0.00002 -0.00117 0.00087 -0.00030 -0.25413 D68 2.89201 0.00001 -0.00113 0.00075 -0.00039 2.89162 D69 -0.00082 0.00001 0.00035 0.00018 0.00053 -0.00028 D70 3.12766 0.00001 0.00033 0.00016 0.00049 3.12814 D71 -3.13218 0.00001 -0.00022 0.00029 0.00007 -3.13211 D72 -0.00371 0.00001 -0.00024 0.00027 0.00002 -0.00369 D73 -3.13058 -0.00001 -0.00052 0.00004 -0.00047 -3.13105 D74 0.01718 -0.00001 -0.00066 0.00012 -0.00054 0.01664 D75 0.00096 -0.00000 0.00005 -0.00007 -0.00002 0.00094 D76 -3.13447 -0.00000 -0.00009 0.00001 -0.00008 -3.13455 D77 3.13273 -0.00001 0.00022 -0.00024 -0.00001 3.13272 D78 -0.00694 -0.00000 0.00016 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0.00001 -0.00011 -0.00011 3.13796 D97 3.13927 0.00001 -0.00023 0.00032 0.00010 3.13936 D98 -0.00091 0.00001 -0.00012 0.00023 0.00010 -0.00081 D99 -0.00209 0.00000 -0.00004 0.00001 -0.00003 -0.00212 D100 3.14091 -0.00000 0.00006 -0.00009 -0.00002 3.14089 D101 3.14093 -0.00000 -0.00023 0.00001 -0.00022 3.14070 D102 0.00072 -0.00001 -0.00051 -0.00013 -0.00064 0.00008 D103 -0.00025 -0.00000 -0.00025 -0.00001 -0.00026 -0.00051 D104 -3.14045 -0.00001 -0.00053 -0.00015 -0.00068 -3.14113 D105 -3.14051 0.00000 0.00020 0.00000 0.00020 -3.14030 D106 0.00144 -0.00000 0.00018 -0.00006 0.00013 0.00156 D107 0.00068 0.00000 0.00022 0.00002 0.00024 0.00092 D108 -3.14056 0.00000 0.00020 -0.00004 0.00016 -3.14040 D109 -0.00036 0.00000 0.00011 -0.00000 0.00010 -0.00025 D110 -3.14102 -0.00000 -0.00003 -0.00006 -0.00009 -3.14111 D111 3.13987 0.00001 0.00038 0.00013 0.00052 3.14039 D112 -0.00080 0.00000 0.00025 0.00008 0.00033 -0.00047 D113 -0.00049 -0.00000 -0.00005 -0.00002 -0.00006 -0.00055 D114 3.14115 -0.00000 -0.00010 0.00001 -0.00009 3.14106 D115 3.14074 0.00000 -0.00003 0.00005 0.00002 3.14076 D116 -0.00080 0.00000 -0.00008 0.00008 -0.00001 -0.00081 D117 0.00054 0.00000 0.00007 0.00001 0.00008 0.00062 D118 -3.14065 0.00000 -0.00001 0.00001 0.00000 -3.14065 D119 3.14121 0.00000 0.00020 0.00007 0.00027 3.14148 D120 0.00002 0.00000 0.00013 0.00006 0.00019 0.00021 D121 -0.00013 -0.00000 -0.00010 -0.00000 -0.00010 -0.00022 D122 3.14107 -0.00000 -0.00002 0.00000 -0.00002 3.14105 D123 3.14142 -0.00000 -0.00005 -0.00003 -0.00008 3.14134 D124 -0.00057 -0.00000 0.00003 -0.00003 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000156 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.018695 0.000006 NO RMS Displacement 0.002785 0.000004 NO Predicted change in Energy=-5.378416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761424 -1.438346 2.594547 2 9 0 -3.563593 -1.043002 1.718979 3 9 0 -6.944059 -1.001045 -1.527996 4 8 0 -0.807265 0.402645 -1.192498 5 7 0 -2.263476 1.998041 0.867806 6 7 0 1.602468 -1.022166 0.198422 7 7 0 -2.041753 2.791128 -0.215862 8 7 0 -3.947515 3.408196 0.850288 9 7 0 8.796772 0.573971 -1.741480 10 6 0 -1.523964 -0.142567 -0.104581 11 6 0 -0.840656 -1.496589 0.252867 12 6 0 -1.431401 0.833214 1.091024 13 6 0 -2.985107 -0.386435 -0.485615 14 6 0 -0.755870 -2.406449 -0.967876 15 6 0 0.518262 -1.302358 0.861284 16 6 0 -3.939437 -0.823260 0.433624 17 6 0 -3.436273 -0.167152 -1.788911 18 6 0 2.691580 -0.890391 1.031975 19 6 0 -5.271022 -1.036759 0.118194 20 6 0 -4.761947 -0.369175 -2.159308 21 6 0 -3.405628 2.371633 1.473353 22 6 0 2.418601 -1.079507 2.368037 23 6 0 -5.657668 -0.801720 -1.193368 24 6 0 4.000445 -0.576941 0.455907 25 6 0 -3.080993 3.616693 -0.171032 26 6 0 5.144391 -0.444524 1.259957 27 6 0 4.130243 -0.402372 -0.931175 28 6 0 6.375888 -0.149106 0.703378 29 6 0 5.357500 -0.106933 -1.500070 30 6 0 6.493562 0.022432 -0.685995 31 6 0 7.758370 0.325392 -1.264564 32 1 0 -1.479440 -1.966196 1.009635 33 1 0 -0.392327 1.156441 1.201264 34 1 0 -1.757736 0.372015 2.023997 35 1 0 -0.117577 -1.958977 -1.731090 36 1 0 -1.747569 -2.571891 -1.396526 37 1 0 -0.335504 -3.376004 -0.692082 38 1 0 -1.071719 1.337319 -1.263876 39 1 0 -2.713747 0.166543 -2.526037 40 1 0 -5.976200 -1.371322 0.868635 41 1 0 -5.100393 -0.196619 -3.174204 42 1 0 -3.786709 1.869797 2.352228 43 1 0 3.092111 -1.036467 3.212147 44 1 0 -3.205194 4.401217 -0.904324 45 1 0 5.073563 -0.574598 2.335369 46 1 0 3.248859 -0.502770 -1.555010 47 1 0 7.252544 -0.049710 1.334564 48 1 0 5.446758 0.025491 -2.573227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430428 0.000000 3 F 8.749918 4.687447 0.000000 4 O 4.493522 4.261917 6.304217 0.000000 5 N 4.892894 3.415076 6.053284 2.985078 0.000000 6 N 2.573320 5.385231 8.719180 3.125949 4.951287 7 N 5.800402 4.556332 6.335210 2.860530 1.361060 8 N 6.978935 4.551394 5.837544 4.802862 2.196550 9 N 9.349726 12.937079 15.820873 9.621240 11.452748 10 C 3.766608 2.880319 5.669261 1.412260 2.464673 11 C 2.837873 3.125638 6.377191 2.386898 3.822957 12 C 3.497006 2.908738 6.372846 2.406118 1.448792 13 C 4.962904 2.371911 4.139759 2.421844 2.835177 14 C 3.991273 4.118433 6.370447 2.818529 5.004212 15 C 1.755511 4.179049 7.841282 2.980282 4.316335 16 C 5.210184 1.357087 3.592675 3.735989 3.310151 17 C 6.200911 3.617820 3.614972 2.755369 3.622384 18 C 2.543106 6.294637 9.970518 4.343056 5.737819 19 C 6.533300 2.340484 2.347397 4.869797 4.337887 20 C 7.365453 4.114755 2.357845 4.143662 4.583611 21 C 5.756505 3.427100 5.736162 4.211314 1.345649 22 C 1.710645 6.017413 10.141235 5.027961 5.800331 23 C 7.480531 3.595154 1.344065 4.997690 4.858769 24 C 3.975808 7.682918 11.130943 5.175992 6.785049 25 C 6.925750 5.051514 6.171558 4.067350 2.089869 26 C 4.688199 8.740587 12.418254 6.492645 7.810019 27 C 4.985268 8.162649 11.106520 5.009524 7.062433 28 C 6.063074 10.031140 13.532399 7.449595 8.903700 29 C 6.297814 9.530184 12.334041 6.193432 8.253304 30 C 6.764114 10.395452 13.502820 7.328246 9.110601 31 C 8.182956 11.788167 14.764493 8.566287 10.381818 32 H 2.795004 2.387289 6.101897 3.303425 4.043514 33 H 3.163116 3.893906 7.418140 2.543713 2.078625 34 H 3.154220 2.314395 6.434275 3.354128 2.058279 35 H 4.444641 4.961553 6.896357 2.518533 5.197801 36 H 4.848570 3.916864 5.430319 3.126286 5.126172 37 H 3.969849 4.655822 7.071930 3.840724 5.918673 38 H 5.094326 4.557718 6.326302 0.973985 2.530001 39 H 6.393189 4.495041 4.500543 2.338535 3.882692 40 H 6.955491 2.579060 2.611072 5.840643 5.013674 41 H 8.317528 5.198207 2.599271 4.766259 5.403931 42 H 5.629213 2.989177 5.767732 4.857437 2.130773 43 H 2.444389 6.821143 11.099322 6.056160 6.586842 44 H 7.878874 6.053899 6.599433 4.671368 3.130900 45 H 4.405425 8.671782 12.630546 6.927119 7.912291 46 H 4.927622 7.577623 10.205126 4.171731 6.519964 47 H 6.756515 10.868451 14.513540 8.458793 9.745038 48 H 7.127486 10.037486 12.477124 6.415719 8.670603 6 7 8 9 10 6 N 0.000000 7 N 5.290859 0.000000 8 N 7.131294 2.269224 0.000000 9 N 7.620295 11.167673 13.310407 0.000000 10 C 3.261914 2.981117 4.403781 10.474277 0.000000 11 C 2.489357 4.477372 5.836643 10.057070 1.558221 12 C 3.666542 2.431853 3.608230 10.616299 1.546022 13 C 4.681657 3.325596 4.136434 11.887483 1.529574 14 C 2.972919 5.406832 6.877676 10.036649 2.541734 15 C 1.301305 4.946772 6.490964 8.878554 2.539430 16 C 5.550459 4.133623 4.251928 12.995936 2.566615 17 C 5.483562 3.629131 4.473238 12.255566 2.548430 18 C 1.377802 6.124959 7.911285 6.863657 4.429651 19 C 6.873974 5.019213 4.695238 14.281305 3.858711 20 C 6.818436 4.600430 4.897908 13.597903 3.841586 21 C 6.182584 2.211239 1.325261 12.746188 3.514504 22 C 2.318747 6.446170 7.935394 7.765513 4.747159 23 C 7.395624 5.190271 4.982424 14.530099 4.325210 24 C 2.452512 6.950059 8.899827 5.399803 5.569733 25 C 6.602296 1.328001 1.355516 12.361463 4.069494 26 C 3.742425 8.017990 9.883018 4.835892 6.813230 27 C 2.837214 6.985961 9.107372 4.835942 5.720211 28 C 4.878806 8.963630 10.920102 3.515801 7.941065 29 C 4.221705 8.049652 10.220745 3.514328 7.021625 30 C 5.078995 8.985450 11.083306 2.592878 8.040274 31 C 6.469264 10.159825 12.288370 1.169410 9.366231 32 H 3.323765 4.944712 5.916154 10.937167 2.137541 33 H 3.119492 2.720488 4.222907 9.666362 2.161771 34 H 4.070311 3.309040 3.923153 11.207910 2.202337 35 H 2.749398 5.344331 7.080853 9.267231 2.814747 36 H 4.020977 5.499318 6.756433 11.009022 2.760569 37 H 3.176363 6.416509 7.839063 10.005099 3.494669 38 H 3.854447 2.037857 4.126551 9.909486 1.933534 39 H 5.240746 3.560468 4.840461 11.544418 2.715618 40 H 7.616253 5.829408 5.192273 15.127378 4.720105 41 H 7.548806 5.199394 5.524523 13.992058 4.713422 42 H 6.484254 3.238643 2.156005 13.295924 3.899426 43 H 3.361812 7.263491 8.653887 7.724965 5.753946 44 H 7.330944 2.102370 2.148440 12.625206 4.910406 45 H 4.100653 8.274335 9.972360 5.639344 7.047508 46 H 2.460671 6.374454 8.536330 5.654509 5.001334 47 H 5.844643 9.841653 11.731707 3.497952 8.894204 48 H 4.853678 8.323684 10.555354 3.495029 7.396852 11 12 13 14 15 11 C 0.000000 12 C 2.545479 0.000000 13 C 2.525167 2.527318 0.000000 14 C 1.524877 3.897541 3.046725 0.000000 15 C 1.501518 2.900799 3.863503 2.487621 0.000000 16 C 3.176238 3.076739 1.395192 3.821752 4.503722 17 C 3.559983 3.648872 1.396501 3.587911 4.893932 18 C 3.667584 4.469146 5.897612 4.264123 2.218594 19 C 4.456200 4.380170 2.452124 4.841715 5.842820 20 C 4.739849 4.806551 2.441046 4.649586 6.154301 21 C 4.799147 2.531893 3.409008 5.984220 5.410153 22 C 3.907769 4.484616 6.150101 4.792322 2.435416 23 C 5.077208 5.074720 2.795703 5.162715 6.527967 24 C 4.931859 5.647730 7.051290 5.291198 3.579966 25 C 5.598611 3.472995 4.016614 6.505336 6.182021 26 C 6.159696 6.700910 8.314995 6.604957 4.721852 27 C 5.225811 6.045481 7.129305 5.281265 4.131500 28 C 7.355078 7.878387 9.439188 7.664897 5.972161 29 C 6.589466 7.327129 8.408706 6.553189 5.515728 30 C 7.548486 8.162120 9.489600 7.650698 6.312951 31 C 8.919947 9.500451 10.795173 8.946690 7.719324 32 H 1.096026 2.801004 2.645458 2.151262 2.110333 33 H 2.852897 1.093756 3.456665 4.187066 2.643947 34 H 2.733060 1.090706 2.894795 4.204153 3.055421 35 H 2.161650 4.181720 3.499547 1.090937 2.748790 36 H 2.167778 4.228783 2.671607 1.092968 3.441426 37 H 2.163402 4.700847 4.000069 1.092157 2.727979 38 H 3.222566 2.434963 2.690367 3.768710 3.743293 39 H 3.741227 3.895123 2.131371 3.589072 4.906883 40 H 5.173845 5.056148 3.427919 5.629930 6.494833 41 H 5.619616 5.719635 3.426218 5.350337 7.005506 42 H 4.941568 2.865766 3.713017 6.204462 5.551419 43 H 4.943250 5.334514 7.143429 5.844348 3.495991 44 H 6.458656 4.456277 4.810963 7.235160 7.036495 45 H 6.337576 6.770885 8.540230 6.946178 4.842863 46 H 4.580418 5.539962 6.326095 4.472871 3.732825 47 H 8.292371 8.732111 10.403650 8.659684 6.866125 48 H 7.059398 7.835063 8.696215 6.853033 6.152163 16 17 18 19 20 16 C 0.000000 17 C 2.371352 0.000000 18 C 6.658296 6.784618 0.000000 19 C 1.384990 2.785601 8.016199 0.000000 20 C 2.757899 1.391193 8.124716 2.427312 0.000000 21 C 3.401960 4.133853 6.929037 4.115008 4.748459 22 C 6.650734 7.238242 1.376715 8.012111 8.518315 23 C 2.366407 2.385780 8.641177 1.387420 1.386525 24 C 7.943732 7.778939 1.463978 9.289003 9.146694 25 C 4.562423 4.130525 7.421834 5.151164 4.760881 26 C 9.129195 9.110451 2.503409 10.494532 10.480104 27 C 8.195093 7.618609 2.482312 9.480897 8.976661 28 C 10.340850 10.123750 3.772480 11.695336 11.501946 29 C 9.522884 8.798721 3.759280 10.791146 10.144287 30 C 10.526928 9.992697 4.270801 11.839513 11.358279 31 C 11.876107 11.217734 5.694259 13.173175 12.571449 32 H 2.773026 3.859742 4.307582 4.004324 4.833997 33 H 4.134062 4.467510 3.705221 5.457548 5.719661 34 H 2.952590 4.200769 4.730136 4.237913 5.203334 35 H 4.536788 3.771964 4.082618 5.552327 4.927576 36 H 3.348350 2.964533 5.332082 4.131069 3.810548 37 H 4.557637 4.595055 4.279472 5.521590 5.548619 38 H 3.971576 2.851353 4.939234 5.018019 4.163136 39 H 3.352851 1.084781 6.556990 3.870342 2.148629 40 H 2.153604 3.868308 8.682648 1.082760 3.412792 41 H 3.841473 2.165456 8.881897 3.402181 1.083667 42 H 3.310124 4.628283 7.164490 3.955017 5.130111 43 H 7.563618 8.269588 2.221467 8.917093 9.538556 44 H 5.442828 4.658958 8.156120 5.906333 5.172533 45 H 9.214805 9.465358 2.733570 10.589613 10.815802 46 H 7.465185 6.697637 2.674566 8.699031 8.034677 47 H 11.254799 11.136457 4.647655 12.621154 12.516277 48 H 9.892531 8.919668 4.628966 11.101483 10.224712 21 22 23 24 25 21 C 0.000000 22 C 6.828797 0.000000 23 C 4.717336 8.831019 0.000000 24 C 8.036118 2.532004 9.800498 0.000000 25 C 2.087957 7.664640 5.216013 8.253870 0.000000 26 C 9.004394 3.010145 11.082909 1.404509 9.284296 27 C 8.382494 3.777966 9.799562 1.404036 8.290514 28 C 10.130402 4.392819 12.199591 2.426317 10.216576 29 C 9.580028 4.954319 11.041319 2.426593 9.318793 30 C 10.400745 5.210249 12.189711 2.806925 10.239922 31 C 11.675536 6.609286 13.463489 4.230394 11.380697 32 H 4.768857 4.222108 4.864855 5.680298 5.926853 33 H 3.260476 3.776525 6.106756 4.780859 3.894221 34 H 2.649006 4.434757 5.190237 6.042853 4.134864 35 H 6.311412 4.899848 5.685156 4.863238 6.504130 36 H 5.951790 5.810001 4.296936 6.360109 6.448134 37 H 6.866593 4.714161 5.933267 5.287067 7.530405 38 H 3.742908 5.586965 5.060770 5.687608 3.229092 39 H 4.619117 7.200388 3.373457 7.384113 4.193382 40 H 4.580747 8.532646 2.162814 10.016727 5.860326 41 H 5.573862 9.382494 2.144858 9.805487 5.257220 42 H 1.081426 6.870554 4.817545 8.379876 3.149050 43 H 7.540502 1.080737 9.799097 2.938213 8.438306 44 H 3.132529 8.507276 5.759230 8.863042 1.081028 45 H 9.017762 2.702744 11.298800 2.164247 9.505038 46 H 7.855914 4.051204 8.918878 2.148061 7.678047 47 H 10.930635 5.049312 13.176856 3.409716 11.067579 48 H 10.012189 5.899732 11.220363 3.410336 9.559801 26 27 28 29 30 26 C 0.000000 27 C 2.414815 0.000000 28 C 1.383343 2.789055 0.000000 29 C 2.788751 1.384589 2.427772 0.000000 30 C 2.413513 2.413680 1.404860 1.403599 0.000000 31 C 3.714682 3.715386 2.451367 2.450826 1.423469 32 H 6.800977 6.138471 8.068568 7.516597 8.390386 33 H 5.763834 5.237446 6.910939 6.477178 7.229329 34 H 6.992128 6.633326 8.256600 7.954560 8.691962 35 H 6.239250 4.594220 7.167102 5.784454 6.980356 36 H 7.686462 6.282677 8.733271 7.521219 8.669003 37 H 6.514083 5.370525 7.576474 6.614375 7.627945 38 H 6.941521 5.495236 7.845151 6.593671 7.700412 39 H 8.743997 7.050351 9.651436 8.140788 9.390478 40 H 11.166004 10.311080 12.413509 11.647412 12.643354 41 H 11.165968 9.501481 12.113749 10.591425 11.859973 42 H 9.290515 8.866883 10.491570 10.117520 10.877846 43 H 2.893664 4.318207 4.226644 5.310462 5.280781 44 H 9.893477 8.768342 10.727873 9.695259 10.643650 45 H 1.085563 3.404383 2.130842 3.874264 3.391384 46 H 3.394182 1.084475 3.873461 2.146176 3.399871 47 H 2.146102 3.873849 1.084805 3.410223 2.159611 48 H 3.873711 2.147699 3.410265 1.084974 2.158113 31 32 33 34 35 31 C 0.000000 32 H 9.785729 0.000000 33 H 8.555981 3.312008 0.000000 34 H 10.068420 2.563905 1.776670 0.000000 35 H 8.213802 3.060440 4.287192 4.714268 0.000000 36 H 9.938538 2.495670 4.741904 4.512944 1.773265 37 H 8.918456 2.488371 4.912336 4.842259 1.770591 38 H 8.887883 4.030918 2.563436 3.494645 3.463271 39 H 10.549018 4.309647 4.501295 4.653921 3.448169 40 H 14.002421 4.538128 6.138393 4.708452 6.436410 41 H 13.010265 5.809234 6.568209 6.206286 5.478771 42 H 12.196525 4.673423 3.654507 2.543190 6.692945 43 H 6.608296 5.158929 4.581901 5.188116 5.965629 44 H 11.702216 6.869164 4.782707 5.186971 7.118215 45 H 4.580141 6.829053 5.844540 6.903599 6.737992 46 H 4.594115 5.574571 4.858834 6.216152 3.672117 47 H 2.674328 8.945728 7.740583 9.046453 8.207449 48 H 2.673217 8.048349 7.044199 8.553320 5.967339 36 37 38 39 40 36 H 0.000000 37 H 1.771091 0.000000 38 H 3.969420 4.804620 0.000000 39 H 3.115817 4.644251 2.379081 0.000000 40 H 4.945063 6.186441 5.994854 4.953022 0.000000 41 H 4.476995 6.242882 4.715139 2.499617 4.300175 42 H 6.159533 6.978328 4.553121 5.277290 4.183273 43 H 6.857106 5.697806 6.557982 8.251181 9.372217 44 H 7.140810 8.292486 3.750795 4.561133 6.644100 45 H 8.027706 6.802304 7.373905 9.210035 11.175122 46 H 5.410238 4.674160 4.705112 6.078121 9.577587 47 H 9.737673 8.529361 8.830010 10.690087 13.302760 48 H 7.738821 6.967310 6.776859 8.161860 12.011722 41 42 43 44 45 41 H 0.000000 42 H 6.044608 0.000000 43 H 10.421514 7.516914 0.000000 44 H 5.466647 4.165499 9.282769 0.000000 45 H 11.576166 9.191287 2.215449 10.187843 0.000000 46 H 8.510319 8.390161 4.799499 8.131868 4.297645 47 H 13.150879 11.251010 4.669926 11.583939 2.454603 48 H 10.566593 10.626310 6.335824 9.838113 4.959203 46 47 48 46 H 0.000000 47 H 4.958265 0.000000 48 H 2.479230 4.305502 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): 0.2937182 0.0605001 0.0594089 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 3101.8325943301 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.000023 -0.000116 0.000053 Rot= 1.000000 -0.000065 -0.000003 0.000014 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= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 3323 2930. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3422 3118. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942583 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 0.000080927 -0.000026964 0.000113316 2 9 -0.000006933 0.000006842 0.000011315 3 9 -0.000013983 -0.000003139 -0.000023023 4 8 -0.000067744 -0.000047571 0.000020435 5 7 0.000034272 0.000004275 0.000009737 6 7 -0.000021584 0.000031840 -0.000056817 7 7 0.000034445 0.000004992 0.000000800 8 7 -0.000114004 0.000053766 0.000046032 9 7 0.000113097 0.000020796 -0.000005065 10 6 -0.000026884 0.000065212 -0.000052256 11 6 -0.000005131 -0.000065445 0.000105107 12 6 -0.000040732 -0.000044983 -0.000021969 13 6 0.000053994 -0.000030370 0.000119014 14 6 -0.000005870 0.000030093 0.000035635 15 6 -0.000024062 -0.000001621 -0.000162246 16 6 0.000019436 0.000021538 -0.000081311 17 6 -0.000042755 0.000013727 -0.000068107 18 6 0.000094380 -0.000004738 0.000034700 19 6 -0.000034022 -0.000020141 -0.000003066 20 6 0.000066282 0.000041120 -0.000026096 21 6 -0.000075217 -0.000020774 -0.000042287 22 6 -0.000077263 -0.000006716 -0.000030617 23 6 -0.000000363 -0.000013914 0.000075414 24 6 -0.000056765 -0.000006004 -0.000000910 25 6 0.000075487 -0.000062339 0.000017841 26 6 -0.000019926 -0.000009539 0.000071578 27 6 0.000012404 -0.000008886 0.000051422 28 6 0.000097439 0.000011990 0.000014827 29 6 0.000004550 0.000014530 -0.000123865 30 6 0.000024446 -0.000002188 0.000067184 31 6 -0.000179295 -0.000024113 -0.000014178 32 1 0.000043154 0.000033631 -0.000045910 33 1 -0.000005691 0.000004296 -0.000016433 34 1 0.000025519 0.000007798 0.000000532 35 1 0.000011976 -0.000009622 -0.000030749 36 1 0.000004934 0.000004138 -0.000010571 37 1 -0.000005498 0.000002293 0.000002335 38 1 0.000043571 0.000007705 0.000033283 39 1 -0.000023208 0.000003631 -0.000012481 40 1 0.000006087 0.000001404 0.000001069 41 1 0.000001833 0.000002209 -0.000004310 42 1 0.000037798 0.000038036 0.000007421 43 1 -0.000018422 -0.000016401 0.000001358 44 1 0.000002420 -0.000014107 0.000016639 45 1 0.000005947 0.000012456 -0.000032533 46 1 0.000004641 0.000004074 -0.000013366 47 1 -0.000026265 -0.000004634 -0.000002857 48 1 -0.000007418 0.000001817 0.000024026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179295 RMS 0.000045473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107075 RMS 0.000024948 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= -6.65D-07 DEPred=-5.38D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.99D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00377 0.00467 0.00697 0.00767 Eigenvalues --- 0.00980 0.01057 0.01294 0.01500 0.01644 Eigenvalues --- 0.01717 0.01747 0.01782 0.01802 0.01962 Eigenvalues --- 0.02032 0.02044 0.02118 0.02124 0.02137 Eigenvalues --- 0.02163 0.02171 0.02172 0.02189 0.02208 Eigenvalues --- 0.02213 0.02232 0.02237 0.02257 0.02261 Eigenvalues --- 0.02272 0.02338 0.02413 0.02458 0.02532 Eigenvalues --- 0.02746 0.02823 0.03906 0.04925 0.05055 Eigenvalues --- 0.05405 0.05600 0.05662 0.05685 0.05911 Eigenvalues --- 0.06692 0.07483 0.09097 0.09296 0.12786 Eigenvalues --- 0.15132 0.15973 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16011 0.16025 0.16145 0.16198 0.16972 Eigenvalues --- 0.17413 0.18915 0.20084 0.22015 0.22282 Eigenvalues --- 0.22441 0.22869 0.23193 0.23575 0.23918 Eigenvalues --- 0.24229 0.24487 0.24879 0.24916 0.24997 Eigenvalues --- 0.25002 0.25325 0.25490 0.26465 0.26900 Eigenvalues --- 0.27570 0.28173 0.28896 0.29369 0.30099 Eigenvalues --- 0.31644 0.32664 0.33029 0.33625 0.34355 Eigenvalues --- 0.34435 0.34519 0.34590 0.34860 0.35272 Eigenvalues --- 0.35300 0.35378 0.35397 0.35480 0.35552 Eigenvalues --- 0.35652 0.35814 0.35862 0.36015 0.36189 Eigenvalues --- 0.37056 0.39319 0.41437 0.41954 0.42257 Eigenvalues --- 0.42930 0.43039 0.44609 0.45154 0.46085 Eigenvalues --- 0.46723 0.46889 0.47036 0.47065 0.47551 Eigenvalues --- 0.47656 0.48138 0.48724 0.51205 0.52112 Eigenvalues --- 0.52722 0.52926 0.54377 0.56389 0.59633 Eigenvalues --- 0.61503 0.64408 1.22300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.51491486D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.58821 -2.00000 0.52269 -0.18022 -0.00114 RFO-DIIS coefs: 0.07047 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00413431 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00001275 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 3.31744 0.00010 0.00039 0.00014 0.00053 3.31797 R2 3.23265 -0.00008 -0.00015 -0.00009 -0.00023 3.23242 R3 2.56452 0.00001 0.00008 0.00003 0.00011 2.56463 R4 2.53991 0.00002 -0.00011 0.00001 -0.00010 2.53981 R5 2.66878 -0.00007 -0.00011 -0.00008 -0.00019 2.66859 R6 1.84056 -0.00001 -0.00002 -0.00001 -0.00003 1.84053 R7 2.57203 -0.00004 -0.00009 0.00001 -0.00008 2.57195 R8 2.73782 0.00001 -0.00011 -0.00001 -0.00012 2.73770 R9 2.54291 0.00007 0.00020 0.00002 0.00022 2.54313 R10 2.45911 0.00003 0.00001 0.00000 0.00001 2.45912 R11 2.60367 0.00007 0.00013 0.00005 0.00019 2.60386 R12 2.50956 -0.00002 0.00001 -0.00005 -0.00003 2.50953 R13 2.50438 0.00001 -0.00001 0.00001 -0.00000 2.50438 R14 2.56155 0.00006 0.00008 0.00005 0.00013 2.56169 R15 2.20986 0.00011 0.00008 0.00002 0.00010 2.20997 R16 2.94461 0.00004 0.00026 0.00007 0.00033 2.94494 R17 2.92156 -0.00002 0.00004 -0.00006 -0.00002 2.92154 R18 2.89048 -0.00003 0.00009 -0.00015 -0.00006 2.89042 R19 2.88160 -0.00002 -0.00002 -0.00003 -0.00005 2.88155 R20 2.83746 -0.00002 -0.00002 -0.00004 -0.00006 2.83740 R21 2.07119 -0.00007 -0.00014 -0.00005 -0.00019 2.07100 R22 2.06690 -0.00001 -0.00004 0.00002 -0.00002 2.06688 R23 2.06114 -0.00001 -0.00008 -0.00002 -0.00009 2.06104 R24 2.63653 -0.00003 -0.00010 -0.00003 -0.00013 2.63640 R25 2.63901 0.00008 0.00024 0.00002 0.00027 2.63927 R26 2.06157 0.00002 0.00008 -0.00000 0.00008 2.06165 R27 2.06541 -0.00000 -0.00007 0.00002 -0.00005 2.06536 R28 2.06388 -0.00000 -0.00004 0.00002 -0.00002 2.06385 R29 2.61725 0.00001 -0.00006 0.00004 -0.00002 2.61723 R30 2.62897 -0.00004 -0.00011 -0.00004 -0.00015 2.62883 R31 2.04994 -0.00001 -0.00003 0.00001 -0.00002 2.04992 R32 2.60161 -0.00001 -0.00004 -0.00001 -0.00005 2.60156 R33 2.76652 -0.00003 -0.00002 -0.00005 -0.00007 2.76645 R34 2.62184 -0.00002 0.00005 -0.00004 0.00001 2.62185 R35 2.04612 -0.00000 0.00001 -0.00001 0.00000 2.04612 R36 2.62015 0.00005 0.00012 0.00004 0.00016 2.62032 R37 2.04783 0.00000 0.00003 -0.00001 0.00003 2.04786 R38 2.04360 -0.00003 -0.00009 0.00000 -0.00008 2.04352 R39 2.04230 -0.00001 -0.00002 -0.00001 -0.00003 2.04226 R40 2.65414 0.00004 0.00011 0.00000 0.00011 2.65425 R41 2.65324 0.00000 0.00014 -0.00005 0.00009 2.65334 R42 2.04285 -0.00002 -0.00005 0.00000 -0.00005 2.04280 R43 2.61414 0.00004 0.00001 0.00005 0.00006 2.61420 R44 2.05142 -0.00003 -0.00011 -0.00001 -0.00012 2.05130 R45 2.61649 0.00001 -0.00008 0.00004 -0.00004 2.61645 R46 2.04936 0.00000 -0.00003 0.00002 -0.00001 2.04935 R47 2.65480 0.00002 0.00011 -0.00002 0.00009 2.65489 R48 2.04998 -0.00002 -0.00004 -0.00002 -0.00007 2.04992 R49 2.65242 0.00003 0.00009 0.00000 0.00010 2.65252 R50 2.05030 -0.00002 -0.00002 -0.00003 -0.00006 2.05025 R51 2.68997 -0.00005 -0.00019 0.00001 -0.00018 2.68979 A1 1.55800 -0.00001 -0.00006 -0.00002 -0.00008 1.55792 A2 1.86412 0.00001 0.00008 0.00005 0.00012 1.86425 A3 2.09163 -0.00008 -0.00015 -0.00016 -0.00031 2.09132 A4 1.91217 0.00000 -0.00003 0.00002 -0.00001 1.91216 A5 2.26706 0.00007 0.00016 0.00006 0.00022 2.26728 A6 1.95090 -0.00003 -0.00005 0.00001 -0.00004 1.95086 A7 1.78020 -0.00002 -0.00006 0.00001 -0.00005 1.78016 A8 1.78560 -0.00008 -0.00019 0.00003 -0.00016 1.78544 A9 1.86464 -0.00003 -0.00011 -0.00001 -0.00012 1.86452 A10 1.89831 0.00000 0.00001 -0.00006 -0.00005 1.89826 A11 1.93310 0.00001 0.00009 -0.00014 -0.00005 1.93305 A12 1.92281 0.00002 -0.00015 0.00008 -0.00007 1.92274 A13 1.91506 0.00002 -0.00012 0.00010 -0.00001 1.91505 A14 1.92887 -0.00002 0.00027 0.00002 0.00029 1.92916 A15 1.93823 -0.00001 0.00010 -0.00002 0.00007 1.93831 A16 1.95780 0.00001 -0.00001 -0.00004 -0.00005 1.95776 A17 1.84952 0.00001 -0.00016 0.00007 -0.00009 1.84943 A18 1.92970 -0.00001 -0.00018 0.00002 -0.00016 1.92954 A19 1.90658 -0.00000 0.00013 -0.00002 0.00012 1.90669 A20 1.87876 0.00000 0.00013 -0.00001 0.00012 1.87888 A21 1.93255 -0.00002 -0.00002 -0.00012 -0.00014 1.93241 A22 1.90026 -0.00001 -0.00022 -0.00005 -0.00027 1.90000 A23 1.87541 0.00002 0.00031 0.00007 0.00038 1.87578 A24 1.89794 -0.00000 -0.00034 -0.00004 -0.00038 1.89756 A25 1.95704 0.00002 0.00038 0.00011 0.00049 1.95753 A26 1.89968 -0.00000 -0.00012 0.00003 -0.00010 1.89958 A27 2.14028 0.00002 0.00009 0.00007 0.00016 2.14044 A28 2.11305 -0.00000 0.00002 -0.00006 -0.00004 2.11301 A29 2.02981 -0.00002 -0.00010 -0.00002 -0.00012 2.02970 A30 1.92608 0.00004 0.00013 0.00006 0.00019 1.92626 A31 1.93247 0.00000 0.00004 0.00004 0.00008 1.93255 A32 1.92724 -0.00002 -0.00014 -0.00003 -0.00017 1.92707 A33 1.89504 -0.00002 0.00002 -0.00003 -0.00001 1.89503 A34 1.89188 -0.00001 -0.00004 -0.00002 -0.00006 1.89182 A35 1.89009 0.00000 -0.00002 -0.00002 -0.00004 1.89005 A36 1.98690 -0.00000 -0.00003 -0.00002 -0.00005 1.98685 A37 2.11228 -0.00006 -0.00004 -0.00010 -0.00014 2.11213 A38 2.18400 0.00006 0.00007 0.00013 0.00020 2.18420 A39 2.07750 -0.00001 -0.00008 -0.00001 -0.00009 2.07741 A40 2.04544 -0.00003 -0.00007 -0.00004 -0.00011 2.04533 A41 2.16018 0.00003 0.00015 0.00005 0.00020 2.16038 A42 2.13356 -0.00000 0.00000 -0.00003 -0.00002 2.13354 A43 2.05701 0.00003 0.00001 0.00005 0.00006 2.05707 A44 2.09260 -0.00002 -0.00001 -0.00003 -0.00003 2.09256 A45 2.00121 0.00000 0.00001 -0.00004 -0.00003 2.00119 A46 2.08189 0.00001 0.00011 -0.00001 0.00010 2.08199 A47 2.20007 -0.00001 -0.00012 0.00005 -0.00007 2.20000 A48 2.04555 -0.00002 -0.00004 -0.00004 -0.00008 2.04546 A49 2.11291 0.00000 0.00004 0.00000 0.00004 2.11295 A50 2.12473 0.00002 0.00001 0.00003 0.00004 2.12477 A51 2.06623 0.00001 0.00003 0.00004 0.00006 2.06630 A52 2.12214 -0.00000 0.00001 -0.00001 0.00000 2.12214 A53 2.09482 -0.00000 -0.00004 -0.00003 -0.00007 2.09475 A54 1.93119 0.00002 0.00010 -0.00005 0.00005 1.93124 A55 2.13647 -0.00002 -0.00026 -0.00002 -0.00027 2.13619 A56 2.21550 -0.00001 0.00015 0.00006 0.00021 2.21571 A57 1.92773 0.00005 0.00012 0.00008 0.00020 1.92793 A58 2.10441 -0.00004 -0.00016 -0.00010 -0.00026 2.10415 A59 2.25100 -0.00000 0.00003 0.00002 0.00005 2.25105 A60 2.06798 0.00002 0.00007 0.00004 0.00010 2.06809 A61 2.08417 -0.00002 -0.00003 -0.00003 -0.00006 2.08410 A62 2.13104 0.00000 -0.00004 -0.00000 -0.00004 2.13100 A63 2.12128 0.00001 -0.00010 0.00007 -0.00004 2.12125 A64 2.09211 -0.00001 0.00002 -0.00004 -0.00002 2.09209 A65 2.06980 0.00000 0.00008 -0.00003 0.00006 2.06985 A66 2.01537 0.00007 0.00018 -0.00002 0.00016 2.01553 A67 2.11550 -0.00004 -0.00013 0.00001 -0.00012 2.11538 A68 2.15229 -0.00003 -0.00005 0.00001 -0.00004 2.15225 A69 2.11166 -0.00001 -0.00004 0.00000 -0.00004 2.11162 A70 2.09750 0.00001 0.00008 0.00001 0.00009 2.09759 A71 2.07402 -0.00000 -0.00004 -0.00001 -0.00005 2.07398 A72 2.11109 0.00003 0.00003 0.00005 0.00008 2.11117 A73 2.07333 0.00000 0.00008 -0.00002 0.00006 2.07339 A74 2.09876 -0.00003 -0.00011 -0.00003 -0.00013 2.09863 A75 2.09272 -0.00002 -0.00015 0.00001 -0.00014 2.09258 A76 2.10004 0.00000 -0.00003 -0.00000 -0.00003 2.10001 A77 2.09042 0.00002 0.00018 -0.00001 0.00018 2.09060 A78 2.09299 -0.00004 -0.00019 -0.00003 -0.00021 2.09278 A79 2.10060 0.00001 0.00003 0.00003 0.00006 2.10066 A80 2.08960 0.00003 0.00015 -0.00001 0.00015 2.08975 A81 2.08811 0.00004 0.00026 -0.00000 0.00026 2.08837 A82 2.09715 -0.00000 -0.00015 0.00001 -0.00013 2.09701 A83 2.09793 -0.00004 -0.00011 -0.00001 -0.00012 2.09780 A84 3.14308 -0.00009 0.00045 -0.00068 -0.00023 3.14285 A85 3.14196 0.00001 0.00021 -0.00060 -0.00040 3.14156 D1 0.00781 0.00001 0.00017 -0.00011 0.00006 0.00787 D2 -3.13006 0.00001 0.00005 0.00018 0.00022 -3.12984 D3 -0.00656 -0.00001 -0.00007 0.00013 0.00007 -0.00650 D4 -3.13863 0.00000 0.00035 0.00067 0.00102 -3.13762 D5 -2.88395 0.00003 0.00086 0.00082 0.00169 -2.88227 D6 -0.80878 0.00004 0.00063 0.00088 0.00151 -0.80727 D7 1.31428 0.00002 0.00102 0.00078 0.00180 1.31609 D8 3.00551 0.00001 -0.00019 -0.00029 -0.00048 3.00503 D9 0.01582 -0.00000 -0.00010 0.00020 0.00010 0.01591 D10 -1.03480 0.00001 -0.00084 -0.00050 -0.00134 -1.03615 D11 1.05095 -0.00001 -0.00141 -0.00065 -0.00206 1.04889 D12 3.10574 -0.00001 -0.00150 -0.00061 -0.00211 3.10363 D13 1.91987 0.00001 -0.00098 -0.00112 -0.00210 1.91777 D14 -2.27756 -0.00001 -0.00155 -0.00127 -0.00282 -2.28038 D15 -0.22277 -0.00001 -0.00164 -0.00122 -0.00287 -0.22564 D16 -0.02251 0.00000 0.00007 -0.00018 -0.00012 -0.02263 D17 3.12754 0.00003 0.00060 0.00020 0.00079 3.12833 D18 -2.99219 0.00001 0.00021 0.00040 0.00060 -2.99159 D19 0.15786 0.00003 0.00073 0.00078 0.00151 0.15937 D20 -0.00666 -0.00001 -0.00022 0.00005 -0.00017 -0.00683 D21 3.13103 -0.00001 -0.00009 -0.00025 -0.00034 3.13069 D22 0.00145 0.00000 0.00017 0.00005 0.00023 0.00167 D23 3.13974 0.00001 0.00029 -0.00015 0.00014 3.13988 D24 -0.00464 0.00000 0.00011 -0.00016 -0.00005 -0.00469 D25 3.12839 0.00000 0.00004 -0.00003 0.00001 3.12840 D26 0.01810 0.00000 -0.00000 0.00008 0.00007 0.01817 D27 -3.13243 -0.00003 -0.00056 -0.00033 -0.00089 -3.13332 D28 -0.00820 -0.00000 -0.00007 0.00006 -0.00001 -0.00821 D29 -3.14102 -0.00000 -0.00000 -0.00007 -0.00008 -3.14110 D30 -0.95135 -0.00000 -0.00025 -0.00002 -0.00028 -0.95163 D31 1.21783 -0.00001 -0.00042 -0.00004 -0.00046 1.21736 D32 -3.01984 -0.00000 -0.00037 -0.00003 -0.00040 -3.02024 D33 -3.01053 0.00000 -0.00012 0.00001 -0.00010 -3.01064 D34 -0.84136 -0.00001 -0.00029 -0.00000 -0.00029 -0.84165 D35 1.20417 0.00000 -0.00023 0.00000 -0.00023 1.20394 D36 1.14522 -0.00000 -0.00028 -0.00014 -0.00042 1.14480 D37 -2.96879 -0.00001 -0.00045 -0.00015 -0.00060 -2.96939 D38 -0.92327 -0.00000 -0.00039 -0.00014 -0.00054 -0.92381 D39 1.28287 -0.00001 -0.00010 0.00010 -0.00000 1.28287 D40 -0.80428 0.00002 0.00040 0.00025 0.00065 -0.80363 D41 -2.90584 0.00001 0.00054 0.00018 0.00072 -2.90513 D42 -2.96200 -0.00003 -0.00031 0.00009 -0.00022 -2.96222 D43 1.23404 -0.00001 0.00018 0.00025 0.00043 1.23447 D44 -0.86753 -0.00001 0.00032 0.00017 0.00050 -0.86703 D45 -0.84277 -0.00001 -0.00038 0.00029 -0.00009 -0.84286 D46 -2.92992 0.00001 0.00011 0.00045 0.00056 -2.92936 D47 1.25170 0.00001 0.00025 0.00037 0.00063 1.25233 D48 -3.05325 -0.00001 -0.00071 0.00029 -0.00042 -3.05367 D49 0.07813 -0.00001 -0.00019 0.00009 -0.00010 0.07803 D50 1.17556 0.00002 -0.00056 0.00032 -0.00024 1.17533 D51 -1.97625 0.00001 -0.00004 0.00013 0.00009 -1.97616 D52 -0.94824 -0.00001 -0.00047 0.00014 -0.00033 -0.94857 D53 2.18313 -0.00001 0.00005 -0.00006 -0.00001 2.18312 D54 1.11481 0.00000 0.00043 0.00021 0.00064 1.11545 D55 -0.98384 -0.00000 0.00029 0.00018 0.00047 -0.98336 D56 -3.07705 0.00001 0.00038 0.00020 0.00058 -3.07647 D57 -1.07023 0.00000 0.00050 0.00026 0.00076 -1.06946 D58 3.11431 -0.00000 0.00037 0.00023 0.00060 3.11491 D59 1.02110 0.00001 0.00045 0.00025 0.00070 1.02180 D60 -3.13464 0.00001 0.00037 0.00027 0.00064 -3.13400 D61 1.04990 0.00000 0.00024 0.00024 0.00048 1.05037 D62 -1.04331 0.00001 0.00032 0.00026 0.00058 -1.04274 D63 1.77383 0.00002 0.00062 0.00064 0.00126 1.77509 D64 -1.36360 0.00003 0.00048 0.00096 0.00145 -1.36216 D65 -2.33544 0.00001 0.00060 0.00060 0.00120 -2.33424 D66 0.81031 0.00002 0.00046 0.00092 0.00139 0.81169 D67 -0.25413 0.00001 0.00074 0.00059 0.00133 -0.25280 D68 2.89162 0.00001 0.00060 0.00091 0.00151 2.89313 D69 -0.00028 0.00001 0.00063 0.00012 0.00075 0.00047 D70 3.12814 0.00001 0.00063 0.00006 0.00068 3.12883 D71 -3.13211 0.00001 0.00014 0.00031 0.00044 -3.13167 D72 -0.00369 0.00001 0.00013 0.00024 0.00037 -0.00331 D73 -3.13105 -0.00000 -0.00054 0.00001 -0.00053 -3.13158 D74 0.01664 -0.00000 -0.00062 -0.00000 -0.00062 0.01602 D75 0.00094 -0.00000 -0.00006 -0.00017 -0.00022 0.00072 D76 -3.13455 -0.00000 -0.00013 -0.00018 -0.00032 -3.13487 D77 3.13272 -0.00001 -0.00005 -0.00019 -0.00024 3.13247 D78 -0.00694 -0.00000 -0.00001 -0.00010 -0.00011 -0.00706 D79 0.00407 -0.00001 -0.00004 -0.00013 -0.00017 0.00389 D80 -3.13559 -0.00000 -0.00001 -0.00004 -0.00005 -3.13564 D81 0.00119 -0.00000 -0.00010 -0.00001 -0.00011 0.00108 D82 -3.14052 0.00000 0.00014 0.00004 0.00018 -3.14033 D83 3.13656 -0.00000 -0.00002 0.00000 -0.00001 3.13655 D84 -0.00514 0.00000 0.00022 0.00006 0.00028 -0.00487 D85 0.00445 0.00000 -0.00004 -0.00014 -0.00018 0.00428 D86 3.13550 -0.00000 -0.00050 -0.00073 -0.00123 3.13427 D87 -3.13358 -0.00000 -0.00017 0.00009 -0.00008 -3.13366 D88 -0.00253 -0.00001 -0.00063 -0.00051 -0.00114 -0.00367 D89 -3.13097 -0.00002 -0.00339 -0.00427 -0.00766 -3.13863 D90 0.01024 -0.00002 -0.00335 -0.00425 -0.00760 0.00264 D91 0.00691 -0.00001 -0.00325 -0.00450 -0.00776 -0.00085 D92 -3.13507 -0.00001 -0.00322 -0.00448 -0.00770 3.14042 D93 3.14131 -0.00000 -0.00015 0.00000 -0.00014 3.14117 D94 -0.00169 -0.00000 -0.00012 -0.00007 -0.00019 -0.00188 D95 -0.00223 -0.00001 -0.00018 -0.00009 -0.00027 -0.00250 D96 3.13796 -0.00000 -0.00016 -0.00016 -0.00032 3.13764 D97 3.13936 0.00001 0.00022 0.00006 0.00028 3.13964 D98 -0.00081 0.00001 0.00019 0.00013 0.00033 -0.00048 D99 -0.00212 0.00000 -0.00002 0.00001 -0.00001 -0.00212 D100 3.14089 -0.00000 -0.00004 0.00008 0.00004 3.14093 D101 3.14070 -0.00000 -0.00016 -0.00025 -0.00041 3.14030 D102 0.00008 -0.00001 -0.00053 -0.00062 -0.00115 -0.00107 D103 -0.00051 -0.00000 -0.00020 -0.00027 -0.00047 -0.00098 D104 -3.14113 -0.00001 -0.00056 -0.00064 -0.00121 3.14085 D105 -3.14030 0.00000 0.00016 0.00021 0.00037 -3.13994 D106 0.00156 -0.00000 0.00007 0.00016 0.00023 0.00179 D107 0.00092 0.00000 0.00019 0.00023 0.00042 0.00134 D108 -3.14040 0.00000 0.00011 0.00018 0.00029 -3.14012 D109 -0.00025 0.00000 0.00007 0.00010 0.00017 -0.00008 D110 -3.14111 -0.00000 -0.00009 -0.00005 -0.00014 -3.14125 D111 3.14039 0.00000 0.00043 0.00047 0.00090 3.14129 D112 -0.00047 0.00000 0.00027 0.00032 0.00059 0.00012 D113 -0.00055 -0.00000 -0.00006 -0.00003 -0.00009 -0.00064 D114 3.14106 -0.00000 -0.00006 -0.00008 -0.00014 3.14092 D115 3.14076 0.00000 0.00003 0.00002 0.00005 3.14081 D116 -0.00081 0.00000 0.00003 -0.00003 0.00000 -0.00081 D117 0.00062 0.00000 0.00007 0.00010 0.00017 0.00079 D118 -3.14065 0.00000 0.00002 0.00004 0.00005 -3.14059 D119 3.14148 0.00000 0.00023 0.00026 0.00048 -3.14122 D120 0.00021 0.00000 0.00018 0.00019 0.00037 0.00058 D121 -0.00022 -0.00000 -0.00007 -0.00014 -0.00021 -0.00043 D122 3.14105 -0.00000 -0.00002 -0.00007 -0.00010 3.14095 D123 3.14134 -0.00000 -0.00007 -0.00009 -0.00016 3.14118 D124 -0.00057 -0.00000 -0.00002 -0.00003 -0.00005 -0.00062 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.028167 0.000006 NO RMS Displacement 0.004135 0.000004 NO Predicted change in Energy=-7.420149D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761905 -1.442747 2.593816 2 9 0 -3.564490 -1.043205 1.718725 3 9 0 -6.943824 -1.000283 -1.529403 4 8 0 -0.807113 0.402602 -1.191542 5 7 0 -2.262130 1.997704 0.869416 6 7 0 1.601861 -1.022714 0.197757 7 7 0 -2.038585 2.791742 -0.213129 8 7 0 -3.946048 3.408199 0.850665 9 7 0 8.795714 0.576614 -1.741195 10 6 0 -1.524093 -0.142741 -0.104007 11 6 0 -0.841301 -1.497421 0.252691 12 6 0 -1.430812 0.832315 1.092119 13 6 0 -2.985263 -0.385781 -0.485340 14 6 0 -0.757236 -2.406834 -0.968406 15 6 0 0.517940 -1.304097 0.860593 16 6 0 -3.939909 -0.823046 0.433254 17 6 0 -3.436175 -0.165556 -1.788717 18 6 0 2.691274 -0.891864 1.031228 19 6 0 -5.271380 -1.036583 0.117422 20 6 0 -4.761679 -0.367392 -2.159527 21 6 0 -3.405311 2.370909 1.473518 22 6 0 2.418769 -1.083221 2.367040 23 6 0 -5.657674 -0.800852 -1.194126 24 6 0 3.999886 -0.577133 0.455373 25 6 0 -3.077743 3.617425 -0.169082 26 6 0 5.142253 -0.436667 1.260408 27 6 0 4.131060 -0.409408 -0.932473 28 6 0 6.373682 -0.140578 0.703954 29 6 0 5.358151 -0.113339 -1.501343 30 6 0 6.492641 0.023680 -0.686238 31 6 0 7.757284 0.327198 -1.264642 32 1 0 -1.480066 -1.966870 1.009429 33 1 0 -0.391532 1.155060 1.201743 34 1 0 -1.756621 0.371084 2.025202 35 1 0 -0.118385 -1.959820 -1.731479 36 1 0 -1.748995 -2.571285 -1.397232 37 1 0 -0.337813 -3.376837 -0.692799 38 1 0 -1.069829 1.337849 -1.261585 39 1 0 -2.713566 0.168805 -2.525442 40 1 0 -5.976724 -1.371560 0.867523 41 1 0 -5.099887 -0.194283 -3.174424 42 1 0 -3.787250 1.868602 2.351697 43 1 0 3.092656 -1.042314 3.210934 44 1 0 -3.200595 4.402616 -0.901849 45 1 0 5.070164 -0.560212 2.336442 46 1 0 3.250884 -0.515760 -1.557017 47 1 0 7.249023 -0.034804 1.335868 48 1 0 5.448482 0.013619 -2.575040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432056 0.000000 3 F 8.750712 4.687437 0.000000 4 O 4.494003 4.261823 6.304082 0.000000 5 N 4.894389 3.415346 6.054792 2.984789 0.000000 6 N 2.573529 5.385625 8.718505 3.124874 4.950200 7 N 5.801085 4.557112 6.338249 2.860385 1.361020 8 N 6.981051 4.551275 5.838329 4.801784 2.196686 9 N 9.349451 12.937137 15.819751 9.620119 11.450358 10 C 3.767499 2.880349 5.669269 1.412158 2.464499 11 C 2.837979 3.125912 6.376816 2.386853 3.822957 12 C 3.498430 2.909088 6.373703 2.405984 1.448729 13 C 4.963834 2.371837 4.139792 2.421695 2.835363 14 C 3.990824 4.118353 6.369220 2.818725 5.004223 15 C 1.755792 4.179796 7.841065 2.979907 4.316336 16 C 5.211441 1.357145 3.592623 3.735851 3.310862 17 C 6.201749 3.617856 3.614915 2.755247 3.622671 18 C 2.543151 6.295248 9.970140 4.342242 5.736898 19 C 6.534372 2.340446 2.347428 4.869734 4.339121 20 C 7.366182 4.114708 2.357830 4.143486 4.584312 21 C 5.758883 3.426607 5.736161 4.210393 1.345765 22 C 1.710521 6.018414 10.141365 5.027672 5.800499 23 C 7.481413 3.595115 1.344010 4.997625 4.860024 24 C 3.975770 7.683299 11.130282 5.174887 6.783367 25 C 6.926893 5.051951 6.174163 4.066481 2.089785 26 C 4.688029 8.739870 12.416681 6.489329 7.804097 27 C 4.985348 8.164070 11.106687 5.011191 7.064975 28 C 6.062942 10.030542 13.530814 7.446595 8.898139 29 C 6.297867 9.531370 12.333938 6.194567 8.255040 30 C 6.763911 10.395575 13.501778 7.327027 9.108394 31 C 8.182648 11.788174 14.763295 8.565041 10.379473 32 H 2.794892 2.387694 6.101853 3.303262 4.043398 33 H 3.164946 3.894522 7.418705 2.542973 2.078371 34 H 3.155357 2.315715 6.436066 3.354102 2.058464 35 H 4.444148 4.961827 6.895517 2.519309 5.198297 36 H 4.848369 3.916662 5.428790 3.126252 5.126076 37 H 3.968869 4.655399 7.070170 3.840982 5.918547 38 H 5.094220 4.557959 6.327907 0.973967 2.529457 39 H 6.393966 4.495107 4.500438 2.338485 3.882489 40 H 6.956600 2.578998 2.611204 5.840572 5.014992 41 H 8.318165 5.198174 2.599198 4.766131 5.404657 42 H 5.631916 2.988126 5.766923 4.856430 2.130684 43 H 2.444091 6.822338 11.099707 6.056218 6.587727 44 H 7.879680 6.054485 6.602795 4.670416 3.130766 45 H 4.405247 8.670185 12.628314 6.922143 7.903014 46 H 4.927853 7.580106 10.206252 4.176638 6.526745 47 H 6.756288 10.867176 14.511334 8.454611 9.737078 48 H 7.127558 10.039271 12.477604 6.418555 8.674930 6 7 8 9 10 6 N 0.000000 7 N 5.288833 0.000000 8 N 7.130117 2.269381 0.000000 9 N 7.620296 11.163504 13.307446 0.000000 10 C 3.261442 2.981242 4.403003 10.473599 0.000000 11 C 2.489460 4.477432 5.836277 10.057299 1.558395 12 C 3.665805 2.431546 3.608308 10.614843 1.546012 13 C 4.681241 3.326703 4.135492 11.886749 1.529543 14 C 2.973393 5.407171 6.876928 10.037780 2.541923 15 C 1.301312 4.946170 6.490995 8.878508 2.539508 16 C 5.550365 4.135159 4.251787 12.995514 2.566638 17 C 5.482938 3.630613 4.471915 12.254476 2.548495 18 C 1.377902 6.122822 7.910575 6.863450 4.429364 19 C 6.873725 5.021584 4.695768 14.280756 3.858775 20 C 6.817689 4.602591 4.897101 13.596656 3.841562 21 C 6.181911 2.211294 1.325259 12.744367 3.513688 22 C 2.318790 6.445201 7.936192 7.765184 4.747287 23 C 7.395094 5.192966 4.982664 14.529182 4.325271 24 C 2.452638 6.946895 8.898146 5.399630 5.569196 25 C 6.600315 1.327984 1.355586 12.357065 4.069019 26 C 3.742599 8.009892 9.876644 4.835715 6.810887 27 C 2.837324 6.987799 9.110070 4.835832 5.721732 28 C 4.879003 8.955768 10.913852 3.515588 7.938996 29 C 4.221803 8.050509 10.222587 3.514314 7.022727 30 C 5.078987 8.981526 11.080761 2.592840 8.039571 31 C 6.469165 10.155723 12.285563 1.169465 9.365461 32 H 3.323931 4.944794 5.915880 10.937409 2.137551 33 H 3.118381 2.719077 4.223088 9.664418 2.161473 34 H 4.069598 3.308961 3.923926 11.206238 2.202639 35 H 2.749431 5.345081 7.080543 9.267943 2.815396 36 H 4.021231 5.499820 6.755316 11.009926 2.760586 37 H 3.177628 6.416703 7.838262 10.007508 3.494755 38 H 3.852254 2.037536 4.125601 9.906485 1.933517 39 H 5.240081 3.561206 4.838468 11.543175 2.715742 40 H 7.616117 5.831795 5.193267 15.126987 4.720148 41 H 7.547936 5.201653 5.523636 13.990574 4.713430 42 H 6.483956 3.238573 2.156078 13.294811 3.898444 43 H 3.361858 7.263183 8.655708 7.724596 5.754341 44 H 7.328501 2.102264 2.148458 12.619597 4.909937 45 H 4.100854 8.262580 9.962324 5.639080 7.043742 46 H 2.460795 6.381542 8.543431 5.654409 5.005076 47 H 5.844800 9.830993 11.722598 3.497772 8.891144 48 H 4.853749 8.327831 10.560105 3.495172 7.399139 11 12 13 14 15 11 C 0.000000 12 C 2.545552 0.000000 13 C 2.525274 2.527539 0.000000 14 C 1.524853 3.897634 3.046656 0.000000 15 C 1.501485 2.900947 3.863583 2.487437 0.000000 16 C 3.176280 3.077319 1.395122 3.821314 4.504048 17 C 3.560138 3.649170 1.396643 3.587889 4.893888 18 C 3.667684 4.468568 5.897387 4.264492 2.218655 19 C 4.456037 4.380956 2.452181 4.840878 5.842952 20 C 4.739739 4.806993 2.441085 4.649049 6.154098 21 C 4.798806 2.532071 3.407771 5.983487 5.410475 22 C 3.907696 4.484860 6.150289 4.792093 2.435430 23 C 5.077001 5.075482 2.795790 5.161824 6.527889 24 C 4.932049 5.646634 7.050807 5.291991 3.580032 25 C 5.598323 3.472729 4.016744 6.505026 6.181468 26 C 6.159839 6.696553 8.313047 6.607052 4.721923 27 C 5.226161 6.047749 7.130395 5.280761 4.131608 28 C 7.355314 7.874473 9.437394 7.666988 5.972271 29 C 6.589805 7.328733 8.409462 6.553022 5.515821 30 C 7.548645 8.160732 9.488871 7.651649 6.312901 31 C 8.920045 9.498977 10.794349 8.947611 7.719186 32 H 1.095927 2.800839 2.645713 2.151252 2.110320 33 H 2.852831 1.093748 3.456571 4.186929 2.644045 34 H 2.733298 1.090656 2.895727 4.204437 3.055515 35 H 2.161793 4.182247 3.499921 1.090978 2.748403 36 H 2.167795 4.228782 2.671391 1.092942 3.441298 37 H 2.163251 4.700802 3.999806 1.092145 2.727928 38 H 3.222423 2.434295 2.691160 3.769127 3.742262 39 H 3.741618 3.895183 2.131525 3.589638 4.906863 40 H 5.173628 5.056958 3.427950 5.628986 6.495019 41 H 5.619505 5.720088 3.426292 5.349814 7.005215 42 H 4.941109 2.865873 3.711362 6.203501 5.551944 43 H 4.943111 5.335295 7.143849 5.843840 3.495969 44 H 6.458302 4.455905 4.811298 7.234849 7.035643 45 H 6.337650 6.763886 8.537142 6.949146 4.842957 46 H 4.580904 5.545584 6.328895 4.470755 3.733001 47 H 8.292518 8.726445 10.400990 8.662354 6.866182 48 H 7.059793 7.838559 8.697955 6.852066 6.152251 16 17 18 19 20 16 C 0.000000 17 C 2.371328 0.000000 18 C 6.658446 6.784191 0.000000 19 C 1.384977 2.785683 8.016223 0.000000 20 C 2.757796 1.391115 8.124192 2.427366 0.000000 21 C 3.401366 4.132406 6.928901 4.114877 4.747320 22 C 6.651316 7.238286 1.376688 8.012574 8.518277 23 C 2.366342 2.385833 8.640916 1.387425 1.386613 24 C 7.943634 7.778197 1.463944 9.288793 9.145859 25 C 4.563324 4.130695 7.419972 5.153050 4.761962 26 C 9.127932 9.108243 2.503403 10.493334 10.478007 27 C 8.196148 7.619426 2.482310 9.481640 8.977095 28 C 10.339691 10.121627 3.772488 11.694200 11.499880 29 C 9.523669 8.799175 3.759289 10.791650 10.144393 30 C 10.526552 9.991629 4.270632 11.839012 11.357079 31 C 11.875615 11.216549 5.693996 13.172550 12.570112 32 H 2.773290 3.860145 4.307690 4.004394 4.834211 33 H 4.134544 4.467295 3.704412 5.458201 5.719631 34 H 2.954149 4.201769 4.729354 4.239656 5.204583 35 H 4.536780 3.772318 4.082556 5.551950 4.927396 36 H 3.347704 2.964349 5.332341 4.129973 3.809790 37 H 4.556857 4.594911 4.280505 5.520265 5.547850 38 H 3.972317 2.852663 4.937054 5.019224 4.164602 39 H 3.352844 1.084769 6.556464 3.870413 2.148527 40 H 2.153619 3.868391 8.682805 1.082762 3.412876 41 H 3.841384 2.165398 8.881234 3.402224 1.083682 42 H 3.308882 4.626455 7.164851 3.954078 5.128384 43 H 7.564427 8.269876 2.221455 8.917788 9.538761 44 H 5.443953 4.659423 8.153676 5.908633 5.174139 45 H 9.212634 9.462055 2.733623 10.587658 10.812773 46 H 7.467470 6.700230 2.674627 8.700803 8.036554 47 H 11.252921 11.133444 4.647626 12.619376 12.513407 48 H 9.894025 8.921185 4.628960 11.102599 10.225713 21 22 23 24 25 21 C 0.000000 22 C 6.830029 0.000000 23 C 4.716941 8.831227 0.000000 24 C 8.035205 2.531902 9.799968 0.000000 25 C 2.087879 7.664178 5.218039 8.250884 0.000000 26 C 8.999375 3.009989 11.081326 1.404569 9.276176 27 C 8.385454 3.777929 9.800051 1.404085 8.292466 28 C 10.125636 4.392696 12.198041 2.426372 10.208536 29 C 9.582252 4.954294 11.041534 2.426670 9.319754 30 C 10.399206 5.210007 12.188846 2.806791 10.235951 31 C 11.673809 6.608944 13.462488 4.230166 11.376451 32 H 4.768466 4.221949 4.864942 5.680513 5.926703 33 H 3.261137 3.776984 6.107211 4.779342 3.893345 34 H 2.649875 4.434606 5.191891 6.041593 4.135091 35 H 6.311188 4.899330 5.684688 4.863570 6.504194 36 H 5.950619 5.809848 4.295749 6.360694 6.447794 37 H 6.865789 4.714025 5.931944 5.288882 7.530020 38 H 3.741988 5.585589 5.062304 5.684814 3.228273 39 H 4.617299 7.200334 3.373486 7.383233 4.192617 40 H 4.580989 8.533229 2.162845 10.016673 5.862475 41 H 5.572716 9.382336 2.144909 9.804483 5.258353 42 H 1.081382 6.872275 4.816361 8.379568 3.148985 43 H 7.542697 1.080720 9.799548 2.938125 8.438690 44 H 3.132429 8.506309 5.761835 8.859282 1.081001 45 H 9.009428 2.702660 11.296430 2.164301 9.493086 46 H 7.862692 4.051253 8.920503 2.148136 7.685122 47 H 10.923426 5.049143 13.174617 3.409733 11.056479 48 H 10.016851 5.899693 11.221274 3.410399 9.564129 26 27 28 29 30 26 C 0.000000 27 C 2.414949 0.000000 28 C 1.383376 2.789178 0.000000 29 C 2.788983 1.384566 2.428040 0.000000 30 C 2.413482 2.413558 1.404907 1.403651 0.000000 31 C 3.714533 3.715162 2.451232 2.450702 1.423375 32 H 6.801442 6.138518 8.069078 7.516699 8.390568 33 H 5.758456 5.239873 6.906127 6.478763 7.227470 34 H 6.987977 6.634892 8.252837 7.955574 8.690392 35 H 6.240649 4.593470 7.168536 5.784021 6.980864 36 H 7.688234 6.282098 8.735056 7.520895 8.669712 37 H 6.518492 5.369720 7.580795 6.614239 7.630114 38 H 6.935367 5.496405 7.839320 6.594115 7.697338 39 H 8.741461 7.051297 9.648979 8.141314 9.389248 40 H 11.165126 10.311790 12.412680 11.647920 12.643019 41 H 11.163688 9.501737 12.111461 10.591332 11.858553 42 H 9.286614 8.869878 10.487917 10.119900 10.876992 43 H 2.893476 4.318179 4.226489 5.310463 5.280548 44 H 9.884185 8.769816 10.718488 9.695637 10.638627 45 H 1.085499 3.404477 2.130791 3.874432 3.391307 46 H 3.394322 1.084471 3.873580 2.146070 3.399741 47 H 2.146082 3.873937 1.084770 3.410474 2.159733 48 H 3.873913 2.147693 3.410509 1.084944 2.158227 31 32 33 34 35 31 C 0.000000 32 H 9.785846 0.000000 33 H 8.554041 3.311848 0.000000 34 H 10.066746 2.564041 1.776561 0.000000 35 H 8.214289 3.060523 4.287292 4.714826 0.000000 36 H 9.939221 2.495928 4.741626 4.513386 1.773273 37 H 8.920620 2.488038 4.912256 4.842258 1.770576 38 H 8.884782 4.030752 2.561539 3.494179 3.464197 39 H 10.547673 4.310214 4.500716 4.654570 3.449113 40 H 14.001960 4.538113 6.139208 4.710234 6.435915 41 H 13.008692 5.809458 6.568118 6.207511 5.478555 42 H 12.195495 4.672861 3.655467 2.544134 6.692512 43 H 6.607957 5.158606 4.583106 5.188366 5.964902 44 H 11.696827 6.869028 4.781480 5.187093 7.118208 45 H 4.579947 6.829727 5.836079 6.897041 6.740024 46 H 4.593877 5.574429 4.865140 6.220441 3.669839 47 H 2.674328 8.946308 7.733812 9.041103 8.209324 48 H 2.673208 8.048325 7.047889 8.555905 5.966244 36 37 38 39 40 36 H 0.000000 37 H 1.771038 0.000000 38 H 3.970011 4.804958 0.000000 39 H 3.116303 4.644820 2.380309 0.000000 40 H 4.943901 6.184907 5.995967 4.953094 0.000000 41 H 4.476274 6.242152 4.716753 2.499508 4.300251 42 H 6.158048 6.977264 4.552129 5.275281 4.182729 43 H 6.856714 5.697126 6.557048 8.251365 9.373027 44 H 7.140576 8.292111 3.749983 4.560527 6.646704 45 H 8.030297 6.808516 7.365320 9.206293 11.173619 46 H 5.408281 4.670265 4.710807 6.081212 9.579120 47 H 9.740015 8.534913 8.822371 10.686643 13.301378 48 H 7.737741 6.965574 6.779906 8.163674 12.012714 41 42 43 44 45 41 H 0.000000 42 H 6.042891 0.000000 43 H 10.421599 7.519630 0.000000 44 H 5.468399 4.165447 9.282632 0.000000 45 H 11.572964 9.184398 2.215332 10.174558 0.000000 46 H 8.512034 8.396342 4.799547 8.138872 4.297765 47 H 13.147766 11.245185 4.669725 11.571196 2.454511 48 H 10.567430 10.630732 6.335804 9.842225 4.959341 46 47 48 46 H 0.000000 47 H 4.958348 0.000000 48 H 2.479123 4.305752 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): 0.2935947 0.0605117 0.0594180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8194355917 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= 0.000054 -0.000242 -0.000005 Rot= 1.000000 -0.000193 -0.000000 0.000005 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3240 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1461 486. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942686 A.U. after 8 cycles NFock= 8 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 0.000011064 -0.000027982 0.000007219 2 9 0.000004367 0.000007382 -0.000015388 3 9 -0.000049116 -0.000005719 -0.000021760 4 8 -0.000034129 -0.000026317 -0.000020795 5 7 -0.000051706 0.000029469 0.000069419 6 7 -0.000000108 0.000015531 0.000010839 7 7 -0.000014059 0.000032482 0.000004294 8 7 -0.000024662 0.000018973 0.000011358 9 7 0.000008620 -0.000019596 0.000032112 10 6 0.000006854 -0.000033421 -0.000010471 11 6 0.000000192 0.000032870 0.000036350 12 6 0.000007985 -0.000033821 -0.000046539 13 6 0.000022155 -0.000006696 -0.000001496 14 6 0.000006777 0.000022168 0.000018671 15 6 0.000004550 0.000011022 -0.000062114 16 6 0.000043305 0.000007653 0.000017907 17 6 0.000020350 0.000013401 0.000028052 18 6 0.000041330 0.000008335 -0.000000923 19 6 -0.000059867 -0.000005273 -0.000046393 20 6 -0.000012871 0.000003744 -0.000009597 21 6 0.000046119 -0.000040384 -0.000046402 22 6 -0.000041169 -0.000005976 -0.000000550 23 6 0.000070213 0.000008213 0.000052422 24 6 -0.000020006 -0.000006323 -0.000017750 25 6 0.000030157 -0.000027079 -0.000008537 26 6 -0.000018374 0.000004622 -0.000014328 27 6 -0.000008669 -0.000013200 0.000067874 28 6 -0.000004620 -0.000002981 -0.000037350 29 6 0.000026532 0.000006002 -0.000011573 30 6 0.000011819 -0.000018645 0.000060597 31 6 -0.000003029 0.000049790 -0.000071702 32 1 0.000012993 -0.000006862 -0.000003976 33 1 0.000002894 0.000004058 0.000007159 34 1 -0.000021049 -0.000020862 0.000008223 35 1 -0.000006025 -0.000004358 -0.000005252 36 1 -0.000012523 0.000002213 -0.000016295 37 1 -0.000000055 -0.000011166 -0.000004843 38 1 0.000026982 0.000017734 0.000013825 39 1 -0.000009381 -0.000003720 -0.000010643 40 1 0.000010340 -0.000000676 -0.000000728 41 1 0.000002973 0.000006139 0.000005727 42 1 -0.000007021 0.000017464 0.000016972 43 1 -0.000000541 -0.000007721 -0.000002546 44 1 -0.000005844 0.000005666 0.000007630 45 1 -0.000005669 -0.000000784 0.000010416 46 1 -0.000011731 0.000002477 -0.000004963 47 1 -0.000000360 -0.000001513 -0.000004879 48 1 0.000004013 0.000003666 0.000010728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071702 RMS 0.000024325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067816 RMS 0.000014823 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= -1.03D-06 DEPred=-7.42D-07 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 5.0454D-01 5.3106D-02 Trust test= 1.39D+00 RLast= 1.77D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00118 0.00367 0.00474 0.00604 0.00715 Eigenvalues --- 0.00977 0.01075 0.01289 0.01516 0.01586 Eigenvalues --- 0.01706 0.01753 0.01802 0.01869 0.01973 Eigenvalues --- 0.02034 0.02045 0.02117 0.02126 0.02140 Eigenvalues --- 0.02171 0.02172 0.02184 0.02189 0.02208 Eigenvalues --- 0.02213 0.02230 0.02241 0.02258 0.02261 Eigenvalues --- 0.02272 0.02339 0.02400 0.02458 0.02505 Eigenvalues --- 0.02741 0.02816 0.03912 0.04927 0.05098 Eigenvalues --- 0.05411 0.05640 0.05675 0.05743 0.05998 Eigenvalues --- 0.06739 0.07454 0.08711 0.09294 0.12867 Eigenvalues --- 0.15041 0.15954 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16016 0.16035 0.16150 0.16257 0.17007 Eigenvalues --- 0.17596 0.18959 0.20016 0.21996 0.22103 Eigenvalues --- 0.22469 0.22810 0.23229 0.23442 0.23864 Eigenvalues --- 0.24249 0.24509 0.24726 0.24884 0.25001 Eigenvalues --- 0.25015 0.25308 0.25540 0.26279 0.27409 Eigenvalues --- 0.27619 0.28296 0.29030 0.29400 0.29933 Eigenvalues --- 0.31055 0.32434 0.33212 0.33490 0.34300 Eigenvalues --- 0.34363 0.34522 0.34603 0.34868 0.35293 Eigenvalues --- 0.35345 0.35385 0.35397 0.35474 0.35540 Eigenvalues --- 0.35650 0.35781 0.35866 0.35936 0.36346 Eigenvalues --- 0.37080 0.39760 0.41423 0.42133 0.42245 Eigenvalues --- 0.42942 0.43137 0.44673 0.45127 0.46171 Eigenvalues --- 0.46726 0.46911 0.47057 0.47152 0.47540 Eigenvalues --- 0.47698 0.48229 0.48564 0.51213 0.52037 Eigenvalues --- 0.52852 0.53668 0.54910 0.57253 0.60811 Eigenvalues --- 0.63082 0.68303 1.23013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.95123367D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93327 1.54325 -2.00000 0.53908 -0.01560 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00280688 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31797 0.00001 0.00029 -0.00004 0.00025 3.31822 R2 3.23242 -0.00002 -0.00011 -0.00002 -0.00013 3.23229 R3 2.56463 -0.00001 0.00006 -0.00001 0.00005 2.56468 R4 2.53981 0.00005 -0.00008 0.00007 -0.00001 2.53980 R5 2.66859 -0.00000 -0.00007 -0.00001 -0.00009 2.66851 R6 1.84053 0.00001 -0.00002 0.00001 -0.00001 1.84052 R7 2.57195 0.00002 -0.00004 0.00001 -0.00003 2.57193 R8 2.73770 0.00005 -0.00008 0.00007 -0.00000 2.73770 R9 2.54313 -0.00003 0.00013 -0.00005 0.00008 2.54321 R10 2.45912 -0.00001 0.00001 -0.00002 -0.00001 2.45911 R11 2.60386 0.00001 0.00011 -0.00002 0.00009 2.60395 R12 2.50953 -0.00003 0.00000 -0.00003 -0.00003 2.50950 R13 2.50438 0.00002 0.00001 -0.00002 -0.00001 2.50437 R14 2.56169 0.00000 0.00006 -0.00000 0.00006 2.56175 R15 2.20997 -0.00001 0.00006 -0.00002 0.00004 2.21001 R16 2.94494 -0.00003 0.00022 -0.00015 0.00007 2.94501 R17 2.92154 -0.00001 0.00002 -0.00000 0.00002 2.92156 R18 2.89042 -0.00004 0.00008 -0.00012 -0.00004 2.89037 R19 2.88155 -0.00001 0.00000 -0.00003 -0.00003 2.88153 R20 2.83740 -0.00002 -0.00001 -0.00005 -0.00006 2.83733 R21 2.07100 -0.00001 -0.00011 0.00003 -0.00007 2.07093 R22 2.06688 0.00001 -0.00002 0.00003 0.00000 2.06689 R23 2.06104 0.00002 -0.00006 0.00003 -0.00003 2.06101 R24 2.63640 -0.00002 -0.00007 0.00000 -0.00007 2.63633 R25 2.63927 -0.00002 0.00018 -0.00008 0.00011 2.63938 R26 2.06165 -0.00000 0.00006 -0.00003 0.00003 2.06168 R27 2.06536 0.00002 -0.00005 0.00005 -0.00000 2.06536 R28 2.06385 0.00001 -0.00003 0.00003 0.00000 2.06386 R29 2.61723 0.00003 -0.00004 0.00006 0.00002 2.61725 R30 2.62883 0.00001 -0.00008 0.00003 -0.00006 2.62877 R31 2.04992 -0.00000 -0.00002 0.00001 -0.00002 2.04990 R32 2.60156 0.00000 -0.00003 0.00001 -0.00002 2.60155 R33 2.76645 -0.00002 -0.00001 -0.00004 -0.00005 2.76640 R34 2.62185 -0.00004 0.00004 -0.00007 -0.00003 2.62183 R35 2.04612 -0.00001 0.00001 -0.00001 -0.00000 2.04612 R36 2.62032 -0.00000 0.00009 -0.00002 0.00007 2.62039 R37 2.04786 -0.00001 0.00003 -0.00002 0.00001 2.04787 R38 2.04352 0.00000 -0.00006 0.00003 -0.00003 2.04349 R39 2.04226 -0.00000 -0.00001 -0.00000 -0.00001 2.04225 R40 2.65425 -0.00001 0.00008 -0.00005 0.00004 2.65429 R41 2.65334 -0.00005 0.00012 -0.00011 0.00001 2.65334 R42 2.04280 0.00000 -0.00003 0.00001 -0.00002 2.04277 R43 2.61420 0.00002 0.00000 0.00003 0.00004 2.61424 R44 2.05130 0.00001 -0.00008 0.00005 -0.00003 2.05126 R45 2.61645 0.00003 -0.00006 0.00006 0.00000 2.61645 R46 2.04935 0.00001 -0.00003 0.00003 0.00001 2.04936 R47 2.65489 -0.00003 0.00009 -0.00007 0.00001 2.65490 R48 2.04992 -0.00000 -0.00003 0.00000 -0.00003 2.04989 R49 2.65252 -0.00001 0.00007 -0.00004 0.00003 2.65255 R50 2.05025 -0.00001 -0.00002 -0.00002 -0.00003 2.05022 R51 2.68979 0.00003 -0.00014 0.00010 -0.00005 2.68974 A1 1.55792 -0.00000 -0.00003 -0.00002 -0.00005 1.55787 A2 1.86425 0.00002 0.00008 0.00001 0.00009 1.86434 A3 2.09132 -0.00002 -0.00010 -0.00005 -0.00015 2.09116 A4 1.91216 -0.00001 -0.00003 0.00001 -0.00002 1.91214 A5 2.26728 0.00003 0.00012 -0.00001 0.00011 2.26739 A6 1.95086 -0.00000 -0.00003 0.00001 -0.00002 1.95085 A7 1.78016 0.00001 -0.00001 -0.00003 -0.00004 1.78012 A8 1.78544 -0.00001 -0.00009 -0.00003 -0.00012 1.78532 A9 1.86452 -0.00002 -0.00005 -0.00003 -0.00008 1.86444 A10 1.89826 0.00002 0.00001 0.00009 0.00009 1.89835 A11 1.93305 0.00001 0.00006 -0.00000 0.00005 1.93311 A12 1.92274 0.00000 -0.00013 0.00000 -0.00013 1.92261 A13 1.91505 0.00002 -0.00005 0.00002 -0.00003 1.91502 A14 1.92916 -0.00004 0.00016 -0.00008 0.00008 1.92924 A15 1.93831 -0.00002 0.00010 -0.00008 0.00002 1.93832 A16 1.95776 -0.00001 -0.00000 -0.00004 -0.00005 1.95771 A17 1.84943 0.00002 -0.00011 0.00010 -0.00001 1.84942 A18 1.92954 0.00002 -0.00013 0.00013 0.00001 1.92955 A19 1.90669 -0.00001 0.00009 -0.00006 0.00003 1.90672 A20 1.87888 -0.00001 0.00006 -0.00006 0.00000 1.87888 A21 1.93241 0.00003 -0.00002 0.00008 0.00005 1.93246 A22 1.90000 -0.00001 -0.00016 0.00004 -0.00012 1.89988 A23 1.87578 -0.00000 0.00023 -0.00013 0.00009 1.87588 A24 1.89756 0.00000 -0.00023 0.00014 -0.00009 1.89747 A25 1.95753 -0.00002 0.00027 -0.00017 0.00010 1.95763 A26 1.89958 0.00001 -0.00008 0.00004 -0.00004 1.89954 A27 2.14044 -0.00004 0.00006 -0.00004 0.00003 2.14047 A28 2.11301 0.00003 0.00001 0.00002 0.00003 2.11304 A29 2.02970 0.00000 -0.00007 0.00001 -0.00006 2.02964 A30 1.92626 0.00001 0.00010 0.00000 0.00010 1.92636 A31 1.93255 0.00000 0.00004 -0.00001 0.00003 1.93258 A32 1.92707 0.00000 -0.00010 0.00005 -0.00005 1.92702 A33 1.89503 -0.00001 0.00001 -0.00005 -0.00003 1.89500 A34 1.89182 -0.00000 -0.00003 0.00001 -0.00002 1.89180 A35 1.89005 -0.00000 -0.00002 -0.00001 -0.00003 1.89002 A36 1.98685 0.00000 -0.00003 0.00002 -0.00002 1.98683 A37 2.11213 -0.00006 -0.00004 -0.00014 -0.00018 2.11195 A38 2.18420 0.00006 0.00007 0.00012 0.00020 2.18440 A39 2.07741 -0.00001 -0.00005 -0.00001 -0.00006 2.07735 A40 2.04533 0.00001 -0.00006 0.00001 -0.00005 2.04528 A41 2.16038 0.00000 0.00011 -0.00000 0.00010 2.16048 A42 2.13354 -0.00001 0.00000 -0.00002 -0.00002 2.13352 A43 2.05707 0.00002 0.00001 0.00004 0.00005 2.05712 A44 2.09256 -0.00001 -0.00001 -0.00002 -0.00003 2.09253 A45 2.00119 -0.00001 0.00001 -0.00004 -0.00003 2.00116 A46 2.08199 -0.00002 0.00009 -0.00007 0.00003 2.08202 A47 2.20000 0.00002 -0.00010 0.00010 0.00000 2.20000 A48 2.04546 -0.00001 -0.00003 -0.00002 -0.00005 2.04541 A49 2.11295 -0.00000 0.00002 -0.00002 0.00000 2.11295 A50 2.12477 0.00001 0.00001 0.00004 0.00005 2.12482 A51 2.06630 0.00000 0.00002 0.00002 0.00004 2.06634 A52 2.12214 -0.00000 0.00001 -0.00001 -0.00000 2.12214 A53 2.09475 -0.00000 -0.00003 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0.00000 0.00029 0.00017 0.00046 -3.13354 D61 1.05037 0.00001 0.00018 0.00023 0.00042 1.05079 D62 -1.04274 0.00001 0.00025 0.00021 0.00046 -1.04227 D63 1.77509 0.00002 0.00054 0.00067 0.00122 1.77631 D64 -1.36216 0.00002 0.00033 0.00100 0.00132 -1.36083 D65 -2.33424 0.00001 0.00058 0.00064 0.00121 -2.33303 D66 0.81169 0.00001 0.00036 0.00096 0.00132 0.81301 D67 -0.25280 0.00001 0.00064 0.00061 0.00125 -0.25155 D68 2.89313 0.00001 0.00043 0.00093 0.00136 2.89449 D69 0.00047 -0.00000 0.00044 -0.00018 0.00026 0.00073 D70 3.12883 -0.00000 0.00043 -0.00026 0.00018 3.12900 D71 -3.13167 0.00001 0.00013 0.00012 0.00025 -3.13142 D72 -0.00331 0.00000 0.00013 0.00004 0.00017 -0.00314 D73 -3.13158 0.00001 -0.00038 0.00030 -0.00009 -3.13167 D74 0.01602 0.00001 -0.00042 0.00029 -0.00014 0.01588 D75 0.00072 -0.00000 -0.00008 0.00000 -0.00008 0.00064 D76 -3.13487 0.00000 -0.00012 -0.00001 -0.00013 -3.13500 D77 3.13247 -0.00001 -0.00004 -0.00014 -0.00019 3.13229 D78 -0.00706 -0.00000 -0.00002 -0.00008 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-0.00013 -0.00001 -0.00014 3.13749 D97 3.13964 0.00000 0.00013 0.00002 0.00015 3.13980 D98 -0.00048 0.00000 0.00015 -0.00001 0.00013 -0.00035 D99 -0.00212 0.00000 -0.00003 0.00007 0.00004 -0.00208 D100 3.14093 0.00000 -0.00002 0.00004 0.00003 3.14096 D101 3.14030 -0.00000 -0.00009 -0.00021 -0.00030 3.13999 D102 -0.00107 -0.00000 -0.00032 -0.00042 -0.00074 -0.00181 D103 -0.00098 -0.00000 -0.00012 -0.00019 -0.00031 -0.00128 D104 3.14085 -0.00000 -0.00034 -0.00040 -0.00074 3.14010 D105 -3.13994 0.00000 0.00009 0.00018 0.00027 -3.13967 D106 0.00179 0.00000 0.00003 0.00016 0.00019 0.00198 D107 0.00134 0.00000 0.00012 0.00015 0.00027 0.00161 D108 -3.14012 0.00000 0.00006 0.00013 0.00019 -3.13993 D109 -0.00008 0.00000 0.00004 0.00010 0.00014 0.00006 D110 -3.14125 -0.00000 -0.00006 -0.00002 -0.00008 -3.14133 D111 3.14129 0.00000 0.00026 0.00031 0.00057 -3.14132 D112 0.00012 0.00000 0.00016 0.00019 0.00035 0.00047 D113 -0.00064 -0.00000 -0.00004 -0.00003 -0.00007 -0.00072 D114 3.14092 0.00000 -0.00004 -0.00005 -0.00009 3.14084 D115 3.14081 -0.00000 0.00002 -0.00001 0.00001 3.14082 D116 -0.00081 0.00000 0.00002 -0.00003 -0.00001 -0.00081 D117 0.00079 -0.00000 0.00004 0.00002 0.00006 0.00085 D118 -3.14059 -0.00000 0.00001 -0.00004 -0.00003 -3.14062 D119 -3.14122 0.00000 0.00014 0.00014 0.00028 -3.14094 D120 0.00058 -0.00000 0.00011 0.00008 0.00019 0.00077 D121 -0.00043 0.00000 -0.00004 -0.00006 -0.00010 -0.00053 D122 3.14095 0.00000 -0.00001 0.00001 -0.00001 3.14094 D123 3.14118 -0.00000 -0.00004 -0.00004 -0.00008 3.14110 D124 -0.00062 0.00000 -0.00002 0.00003 0.00001 -0.00061 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.018659 0.000006 NO RMS Displacement 0.002807 0.000004 NO Predicted change in Energy=-3.141066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761684 -1.446743 2.592605 2 9 0 -3.563960 -1.042989 1.718957 3 9 0 -6.944764 -0.998883 -1.527649 4 8 0 -0.807308 0.401701 -1.192407 5 7 0 -2.260350 1.997428 0.869610 6 7 0 1.601408 -1.023067 0.196999 7 7 0 -2.035802 2.792162 -0.212198 8 7 0 -3.944040 3.408320 0.850575 9 7 0 8.795462 0.578610 -1.739458 10 6 0 -1.524080 -0.143313 -0.104629 11 6 0 -0.841738 -1.498380 0.251621 12 6 0 -1.429690 0.831449 1.091662 13 6 0 -2.985514 -0.385670 -0.485291 14 6 0 -0.758068 -2.407459 -0.969734 15 6 0 0.517582 -1.305665 0.859462 16 6 0 -3.939894 -0.822714 0.433631 17 6 0 -3.437030 -0.165008 -1.788445 18 6 0 2.690793 -0.892911 1.030692 19 6 0 -5.271593 -1.035862 0.118455 20 6 0 -4.762763 -0.366335 -2.158599 21 6 0 -3.403907 2.370551 1.473145 22 6 0 2.418315 -1.086225 2.366217 23 6 0 -5.658442 -0.799798 -1.192853 24 6 0 3.999306 -0.577020 0.455318 25 6 0 -3.074896 3.617914 -0.168422 26 6 0 5.140482 -0.431492 1.261175 27 6 0 4.131621 -0.413289 -0.932899 28 6 0 6.371933 -0.134699 0.705094 29 6 0 5.358700 -0.116526 -1.501438 30 6 0 6.492020 0.025322 -0.685502 31 6 0 7.756647 0.329565 -1.263502 32 1 0 -1.480587 -1.967788 1.008256 33 1 0 -0.390167 1.153603 1.200730 34 1 0 -1.755163 0.370262 2.024867 35 1 0 -0.118750 -1.960737 -1.732609 36 1 0 -1.749845 -2.571123 -1.398816 37 1 0 -0.339390 -3.377833 -0.694294 38 1 0 -1.068627 1.337396 -1.261618 39 1 0 -2.714739 0.169320 -2.525485 40 1 0 -5.976648 -1.370703 0.868887 41 1 0 -5.101436 -0.192942 -3.173296 42 1 0 -3.786331 1.867938 2.350918 43 1 0 3.092266 -1.046862 3.210124 44 1 0 -3.197048 4.403573 -0.900786 45 1 0 5.067384 -0.551188 2.337558 46 1 0 3.252341 -0.523375 -1.558066 47 1 0 7.246309 -0.024930 1.337636 48 1 0 5.449918 0.007236 -2.575417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431419 0.000000 3 F 8.750224 4.687455 0.000000 4 O 4.494974 4.261725 6.304157 0.000000 5 N 4.895275 3.415395 6.055449 2.984894 0.000000 6 N 2.573629 5.384958 8.718489 3.124471 4.948633 7 N 5.801824 4.557742 6.340374 2.860824 1.361004 8 N 6.982131 4.551121 5.838128 4.801315 2.196768 9 N 9.349354 12.936210 15.820496 9.619966 11.447763 10 C 3.768119 2.880277 5.669286 1.412113 2.464549 11 C 2.837928 3.125852 6.376694 2.386777 3.822962 12 C 3.499301 2.908973 6.373927 2.406037 1.448728 13 C 4.963952 2.371788 4.139831 2.421683 2.835626 14 C 3.990349 4.118722 6.369503 2.818401 5.004305 15 C 1.755925 4.179320 7.840856 2.980032 4.315951 16 C 5.211086 1.357170 3.592617 3.735812 3.311215 17 C 6.202068 3.617849 3.614909 2.755333 3.622977 18 C 2.543179 6.294296 9.969970 4.342222 5.735314 19 C 6.533811 2.340442 2.347451 4.869784 4.339662 20 C 7.366189 4.114660 2.357826 4.143553 4.584702 21 C 5.759955 3.426121 5.735462 4.209972 1.345807 22 C 1.710453 6.017344 10.140861 5.028157 5.799884 23 C 7.481059 3.595085 1.344005 4.997710 4.860581 24 C 3.975753 7.682246 11.130265 5.174594 6.781056 25 C 6.927725 5.052268 6.175613 4.066267 2.089730 26 C 4.687996 8.737895 12.415822 6.487717 7.799057 27 C 4.985347 8.163996 11.107789 5.012441 7.065260 28 C 6.062923 10.028703 13.530202 7.445114 8.893219 29 C 6.297874 9.531167 12.335091 6.195458 8.254731 30 C 6.763853 10.394491 13.502051 7.326581 9.105579 31 C 8.182562 11.787074 14.763673 8.564553 10.376520 32 H 2.794535 2.387634 6.101379 3.303135 4.043537 33 H 3.166366 3.894424 7.418894 2.542925 2.078284 34 H 3.155686 2.315730 6.436372 3.354142 2.058519 35 H 4.443740 4.962362 6.896495 2.519334 5.198564 36 H 4.848035 3.917488 5.429155 3.125486 5.126210 37 H 3.968019 4.655441 7.069997 3.840825 5.918557 38 H 5.094753 4.558152 6.329136 0.973963 2.529423 39 H 6.394687 4.495126 4.500387 2.338674 3.882669 40 H 6.955725 2.578969 2.611299 5.840585 5.015493 41 H 8.318282 5.198130 2.599145 4.766242 5.405051 42 H 5.632936 2.987026 5.765210 4.855881 2.130647 43 H 2.443940 6.821212 11.099134 6.057003 6.587580 44 H 7.880453 6.054975 6.604912 4.670212 3.130693 45 H 4.405238 8.667447 12.626637 6.919585 7.895949 46 H 4.927885 7.580953 10.208232 4.179739 6.529764 47 H 6.756246 10.864795 14.510169 8.452448 9.730650 48 H 7.127554 10.039652 12.479513 6.420373 8.676250 6 7 8 9 10 6 N 0.000000 7 N 5.287032 0.000000 8 N 7.128558 2.269474 0.000000 9 N 7.620345 11.160135 13.304527 0.000000 10 C 3.260923 2.981684 4.402581 10.473146 0.000000 11 C 2.489551 4.477685 5.835986 10.057530 1.558433 12 C 3.664315 2.431423 3.608372 10.612865 1.546021 13 C 4.680988 3.327935 4.134933 11.886723 1.529520 14 C 2.974044 5.407635 6.876571 10.038876 2.541956 15 C 1.301306 4.945746 6.490593 8.878524 2.539472 16 C 5.549969 4.136423 4.251531 12.995204 2.566606 17 C 5.483074 3.632196 4.471036 12.255172 2.548546 18 C 1.377949 6.120885 7.909111 6.863388 4.428996 19 C 6.873462 5.023290 4.695653 14.280771 3.858791 20 C 6.817830 4.604444 4.896270 13.597576 3.841562 21 C 6.180483 2.211300 1.325255 12.741918 3.513208 22 C 2.318800 6.444320 7.935847 7.765067 4.747277 23 C 7.395063 5.194938 4.982272 14.529767 4.325292 24 C 2.452673 6.944025 8.895837 5.399596 5.568612 25 C 6.598488 1.327968 1.355617 12.353579 4.068897 26 C 3.742656 8.003863 9.871235 4.835596 6.809174 27 C 2.837337 6.987949 9.110531 4.835888 5.722401 28 C 4.879064 8.949745 10.908412 3.515415 7.937427 29 C 4.221818 8.049923 10.222400 3.514428 7.023137 30 C 5.078978 8.977926 11.077706 2.592836 8.038888 31 C 6.469130 10.151929 12.282269 1.169485 9.364748 32 H 3.324053 4.945189 5.915742 10.937607 2.137549 33 H 3.116366 2.718337 4.223313 9.661838 2.161414 34 H 4.068050 3.308900 3.924276 11.203984 2.202705 35 H 2.749828 5.345726 7.080428 9.268847 2.815725 36 H 4.021691 5.500424 6.754850 11.010921 2.760463 37 H 3.178997 6.417092 7.837857 10.009562 3.494756 38 H 3.850770 2.037904 4.125299 9.904764 1.933536 39 H 5.240499 3.562521 4.837364 11.544267 2.715870 40 H 7.615721 5.833392 5.193351 15.126749 4.720125 41 H 7.548252 5.203562 5.522698 13.991961 4.713455 42 H 6.482669 3.238534 2.156079 13.292669 3.897771 43 H 3.361867 7.262745 8.655964 7.724440 5.754532 44 H 7.326576 2.102211 2.148440 12.615625 4.909873 45 H 4.100934 8.254362 9.954627 5.638889 7.041168 46 H 2.460798 6.385029 8.546794 5.654508 5.007108 47 H 5.844847 9.823216 11.715304 3.497520 8.888975 48 H 4.853745 8.329263 10.561782 3.495420 7.400278 11 12 13 14 15 11 C 0.000000 12 C 2.545478 0.000000 13 C 2.525260 2.527598 0.000000 14 C 1.524839 3.897557 3.046938 0.000000 15 C 1.501453 2.900524 3.863474 2.487407 0.000000 16 C 3.176196 3.077399 1.395087 3.821631 4.503739 17 C 3.560237 3.649296 1.396699 3.588274 4.894023 18 C 3.667740 4.467159 5.897114 4.264997 2.218678 19 C 4.455926 4.381119 2.452227 4.841213 5.842639 20 C 4.739739 4.807105 2.441095 4.649426 6.154110 21 C 4.798485 2.532173 3.406946 5.983102 5.410106 22 C 3.907599 4.484317 6.150060 4.792039 2.435416 23 C 5.076924 5.075659 2.795834 5.162172 6.527723 24 C 4.932150 5.644707 7.050466 5.292815 3.580036 25 C 5.598204 3.472593 4.017098 6.504991 6.180944 26 C 6.159903 6.692601 8.311682 6.608653 4.721944 27 C 5.226357 6.047843 7.131250 5.280827 4.131607 28 C 7.355427 7.870717 9.436197 7.668598 5.972304 29 C 6.590005 7.328373 8.410166 6.553315 5.515825 30 C 7.548766 8.158532 9.488554 7.652646 6.312872 31 C 8.920157 9.496708 10.794035 8.948630 7.719133 32 H 1.095887 2.800942 2.645485 2.151230 2.110266 33 H 2.852672 1.093749 3.456567 4.186577 2.643571 34 H 2.733234 1.090641 2.895875 4.204470 3.054876 35 H 2.161863 4.182269 3.500711 1.090993 2.748249 36 H 2.167805 4.228767 2.671631 1.092940 3.441283 37 H 2.163204 4.700686 3.999837 1.092147 2.728083 38 H 3.222266 2.433984 2.691857 3.769029 3.741765 39 H 3.741881 3.895320 2.131601 3.590085 4.907275 40 H 5.173454 5.057067 3.427969 5.629295 6.494562 41 H 5.619542 5.720224 3.426316 5.350198 7.005330 42 H 4.940625 2.865971 3.710005 6.202913 5.551564 43 H 4.942974 5.335168 7.143716 5.843587 3.495939 44 H 6.458217 4.455724 4.811884 7.234883 7.035079 45 H 6.337668 6.758396 8.534931 6.951246 4.843006 46 H 4.581166 5.547794 6.330928 4.469820 3.733005 47 H 8.292586 8.721631 10.399202 8.664321 6.866200 48 H 7.060025 7.839375 8.699397 6.851865 6.152239 16 17 18 19 20 16 C 0.000000 17 C 2.371302 0.000000 18 C 6.657884 6.784363 0.000000 19 C 1.384988 2.785728 8.015747 0.000000 20 C 2.757725 1.391084 8.124306 2.427375 0.000000 21 C 3.400708 4.131359 6.927576 4.114255 4.746220 22 C 6.650650 7.238434 1.376678 8.011845 8.518220 23 C 2.366301 2.385867 8.640749 1.387410 1.386649 24 C 7.943031 7.778388 1.463916 9.288358 9.146082 25 C 4.563975 4.131116 7.418125 5.154165 4.762766 26 C 9.126396 9.107409 2.503399 10.492015 10.477278 27 C 8.196609 7.620898 2.482280 9.482267 8.978564 28 C 10.338318 10.120988 3.772491 11.693072 11.499385 29 C 9.524024 8.800545 3.759279 10.792236 10.145850 30 C 10.525989 9.991934 4.270574 11.838710 11.357533 31 C 11.875061 11.216888 5.693913 13.172291 12.570644 32 H 2.773010 3.859951 4.307699 4.003994 4.833870 33 H 4.134590 4.467357 3.702627 5.458333 5.719694 34 H 2.954365 4.201969 4.727633 4.239914 5.204769 35 H 4.537492 3.773426 4.082844 5.552803 4.928533 36 H 3.348299 2.964421 5.332745 4.130599 3.809991 37 H 4.556806 4.595083 4.281637 5.520147 5.547931 38 H 3.972923 2.853786 4.935807 5.020148 4.165803 39 H 3.352835 1.084761 6.557020 3.870450 2.148472 40 H 2.153626 3.868433 8.682108 1.082760 3.412908 41 H 3.841317 2.165373 8.881571 3.402219 1.083686 42 H 3.307443 4.624847 7.163687 3.952461 5.126513 43 H 7.563758 8.270131 2.221442 8.916988 9.538751 44 H 5.444866 4.660200 8.151688 5.910164 5.175479 45 H 9.210306 9.460343 2.733653 10.585546 10.811170 46 H 7.468916 6.702924 2.674614 8.702346 8.039104 47 H 11.250992 11.132194 4.647616 12.617697 12.512315 48 H 9.895037 8.923387 4.628937 11.103865 10.228008 21 22 23 24 25 21 C 0.000000 22 C 6.829725 0.000000 23 C 4.716099 8.830799 0.000000 24 C 8.033163 2.531869 9.799908 0.000000 25 C 2.087799 7.663464 5.219229 8.248082 0.000000 26 C 8.994607 3.009981 11.080373 1.404587 9.270052 27 C 8.385881 3.777887 9.801138 1.404088 8.292702 28 C 10.120930 4.392702 12.197314 2.426395 10.202338 29 C 9.582117 4.954285 11.042622 2.426705 9.319254 30 C 10.396597 5.209952 12.189009 2.806761 10.232300 31 C 11.671025 6.608866 13.462729 4.230112 11.372543 32 H 4.768278 4.221687 4.864520 5.680599 5.926758 33 H 3.261564 3.776607 6.107351 4.776837 3.892965 34 H 2.650266 4.433485 5.192143 6.039432 4.135149 35 H 6.311036 4.899168 5.685710 4.864164 6.504370 36 H 5.950145 5.809815 4.296177 6.361368 6.447775 37 H 6.865346 4.714141 5.931875 5.290600 7.529941 38 H 3.741640 5.585149 5.063470 5.683028 3.228150 39 H 4.616212 7.200930 3.373497 7.383808 4.192643 40 H 4.580514 8.532193 2.162859 10.016019 5.863658 41 H 5.571581 9.382474 2.144920 9.804992 5.259159 42 H 1.081367 6.872040 4.814554 8.377784 3.148910 43 H 7.542948 1.080712 9.799088 2.938100 8.438518 44 H 3.132334 8.505497 5.763578 8.856231 1.080989 45 H 9.002586 2.702713 11.294643 2.164321 9.484623 46 H 7.865665 4.051222 8.922547 2.148150 7.688648 47 H 10.917133 5.049144 13.173321 3.409738 11.048339 48 H 10.018300 5.899663 11.223121 3.410422 9.565723 26 27 28 29 30 26 C 0.000000 27 C 2.414973 0.000000 28 C 1.383395 2.789199 0.000000 29 C 2.789059 1.384567 2.428118 0.000000 30 C 2.413480 2.413517 1.404915 1.403669 0.000000 31 C 3.714501 3.715096 2.451193 2.450665 1.423351 32 H 6.801670 6.138520 8.069336 7.516753 8.390695 33 H 5.753630 5.239665 6.901549 6.477994 7.224638 34 H 6.983978 6.634498 8.249029 7.954799 8.687987 35 H 6.241863 4.593451 7.169782 5.784204 6.981629 36 H 7.689615 6.282116 8.736468 7.521103 8.670564 37 H 6.521792 5.369860 7.584066 6.614819 7.632149 38 H 6.931557 5.496866 7.835621 6.594083 7.695247 39 H 8.740954 7.053256 9.648662 8.143144 9.389925 40 H 11.163628 10.312138 12.411365 11.648241 12.642495 41 H 11.163258 9.503541 12.111296 10.593177 11.859384 42 H 9.282397 8.870254 10.483778 10.119798 10.874722 43 H 2.893488 4.318138 4.226515 5.310467 5.280512 44 H 9.877567 8.769981 10.711683 9.694993 10.634541 45 H 1.085481 3.404491 2.130785 3.874491 3.391288 46 H 3.394354 1.084475 3.873605 2.146038 3.399699 47 H 2.146077 3.873943 1.084755 3.410542 2.159761 48 H 3.873973 2.147699 3.410573 1.084928 2.158259 31 32 33 34 35 31 C 0.000000 32 H 9.785969 0.000000 33 H 8.551143 3.311969 0.000000 34 H 10.064271 2.564248 1.776524 0.000000 35 H 8.215073 3.060554 4.286871 4.714873 0.000000 36 H 9.940106 2.496098 4.741302 4.513688 1.773263 37 H 8.922702 2.487817 4.911986 4.842155 1.770576 38 H 8.882634 4.030668 2.560712 3.493947 3.464359 39 H 10.548375 4.310184 4.500792 4.654768 3.450356 40 H 14.001478 4.537676 6.139300 4.710434 6.436683 41 H 13.009636 5.809131 6.568207 6.207708 5.479767 42 H 12.193070 4.672472 3.656109 2.544599 6.692167 43 H 6.607899 5.158227 4.583345 5.187547 5.964596 44 H 11.692413 6.869128 4.780926 5.187107 7.118447 45 H 4.579900 6.830060 5.829542 6.891589 6.741593 46 H 4.593805 5.574311 4.867348 6.221824 3.668887 47 H 2.674328 8.946614 7.728095 9.036314 8.210838 48 H 2.673203 8.048312 7.048407 8.556144 5.966013 36 37 38 39 40 36 H 0.000000 37 H 1.771021 0.000000 38 H 3.969812 4.804896 0.000000 39 H 3.116157 4.645196 2.381480 0.000000 40 H 4.944628 6.184722 5.996793 4.953128 0.000000 41 H 4.476348 6.242281 4.718050 2.499443 4.300274 42 H 6.157356 6.976592 4.551682 5.273795 4.181232 43 H 6.856510 5.696856 6.556996 8.252128 9.371844 44 H 7.140645 8.292112 3.749908 4.560829 6.648322 45 H 8.032138 6.812874 7.360126 9.204877 11.171359 46 H 5.407449 4.668465 4.713928 6.084552 9.580308 47 H 9.741769 8.538942 8.817608 10.685688 13.299527 48 H 7.737501 6.965156 6.781358 8.166419 12.013674 41 42 43 44 45 41 H 0.000000 42 H 6.040999 0.000000 43 H 10.421803 7.519932 0.000000 44 H 5.469821 4.165366 9.282364 0.000000 45 H 11.571636 9.178269 2.215436 10.165499 0.000000 46 H 8.514913 8.398895 4.799510 8.142570 4.297795 47 H 13.146998 11.239610 4.669757 11.562261 2.454486 48 H 10.570176 10.631993 6.335781 9.843890 4.959383 46 47 48 46 H 0.000000 47 H 4.958359 0.000000 48 H 2.479091 4.305814 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): 0.2935781 0.0605240 0.0594225 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 3101.8514505499 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= 0.000037 -0.000156 0.000137 Rot= 1.000000 -0.000134 -0.000004 0.000008 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2759. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2759. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3536 234. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942717 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 -0.000023366 -0.000016777 -0.000041409 2 9 0.000000966 -0.000001138 -0.000022726 3 9 -0.000051502 -0.000003382 -0.000016051 4 8 -0.000034811 0.000012488 -0.000030367 5 7 -0.000059564 0.000038810 0.000092790 6 7 0.000007537 0.000011366 0.000032989 7 7 -0.000049033 0.000012184 -0.000022517 8 7 0.000028079 -0.000003601 -0.000006746 9 7 -0.000042592 0.000009737 0.000039951 10 6 0.000017821 -0.000066499 0.000021439 11 6 0.000003734 0.000058483 0.000005368 12 6 0.000018971 -0.000011175 -0.000041081 13 6 0.000007445 0.000013175 -0.000059834 14 6 0.000011583 0.000010210 0.000007127 15 6 0.000021966 -0.000003126 -0.000006220 16 6 0.000039192 0.000000569 0.000058450 17 6 0.000044067 0.000013717 0.000066658 18 6 0.000006782 0.000015404 -0.000013538 19 6 -0.000053084 0.000003082 -0.000050743 20 6 -0.000043115 -0.000011539 -0.000003552 21 6 0.000072606 -0.000071604 -0.000033250 22 6 -0.000010519 -0.000012393 0.000014058 23 6 0.000084856 0.000013389 0.000026600 24 6 0.000000697 -0.000003568 -0.000019100 25 6 0.000017173 0.000022626 -0.000021217 26 6 -0.000010075 0.000004907 -0.000042730 27 6 -0.000014366 -0.000015016 0.000052349 28 6 -0.000043921 -0.000003364 -0.000044040 29 6 0.000026659 0.000007351 0.000037487 30 6 -0.000003595 0.000011624 0.000040593 31 6 0.000081781 -0.000010183 -0.000076040 32 1 0.000002456 -0.000022004 0.000011793 33 1 0.000001656 0.000004353 0.000012179 34 1 -0.000029169 -0.000029678 0.000007910 35 1 -0.000011791 -0.000000797 0.000006448 36 1 -0.000017283 0.000002540 -0.000015851 37 1 0.000000254 -0.000012732 -0.000007217 38 1 0.000017492 0.000011383 0.000004030 39 1 0.000001584 -0.000002511 -0.000009055 40 1 0.000009973 -0.000002243 -0.000001114 41 1 0.000003539 0.000007240 0.000007566 42 1 -0.000024008 0.000006302 0.000019596 43 1 0.000007819 -0.000003795 -0.000004666 44 1 -0.000007072 0.000015404 0.000001714 45 1 -0.000009361 -0.000007584 0.000023767 46 1 -0.000014779 0.000001599 -0.000000431 47 1 0.000009850 0.000001065 -0.000003657 48 1 0.000006464 0.000005704 0.000002287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092790 RMS 0.000028813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068764 RMS 0.000016637 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= -3.08D-07 DEPred=-3.14D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 1.17D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00099 0.00325 0.00473 0.00506 0.00712 Eigenvalues --- 0.00979 0.01078 0.01282 0.01525 0.01549 Eigenvalues --- 0.01706 0.01767 0.01802 0.01962 0.02032 Eigenvalues --- 0.02041 0.02113 0.02125 0.02139 0.02169 Eigenvalues --- 0.02171 0.02174 0.02189 0.02208 0.02212 Eigenvalues --- 0.02230 0.02242 0.02257 0.02260 0.02271 Eigenvalues --- 0.02279 0.02363 0.02458 0.02503 0.02614 Eigenvalues --- 0.02779 0.03096 0.03918 0.04928 0.05134 Eigenvalues --- 0.05412 0.05643 0.05679 0.05783 0.06011 Eigenvalues --- 0.06985 0.07511 0.08371 0.09303 0.12828 Eigenvalues --- 0.14937 0.15945 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16023 0.16052 0.16144 0.16287 0.17019 Eigenvalues --- 0.17491 0.19007 0.19606 0.21981 0.22285 Eigenvalues --- 0.22504 0.22856 0.23232 0.23387 0.23826 Eigenvalues --- 0.24256 0.24500 0.24567 0.24887 0.25001 Eigenvalues --- 0.25019 0.25228 0.25578 0.26100 0.27424 Eigenvalues --- 0.27632 0.28346 0.29098 0.29824 0.29967 Eigenvalues --- 0.31323 0.32362 0.33353 0.33553 0.34305 Eigenvalues --- 0.34368 0.34525 0.34610 0.34895 0.35300 Eigenvalues --- 0.35368 0.35395 0.35424 0.35481 0.35540 Eigenvalues --- 0.35644 0.35741 0.35852 0.35921 0.36458 Eigenvalues --- 0.37167 0.39561 0.41420 0.42115 0.42232 Eigenvalues --- 0.42940 0.43393 0.44760 0.45171 0.46170 Eigenvalues --- 0.46716 0.46884 0.47061 0.47506 0.47593 Eigenvalues --- 0.47800 0.48267 0.48577 0.51086 0.52001 Eigenvalues --- 0.52853 0.53647 0.54930 0.56706 0.60751 Eigenvalues --- 0.63199 0.71844 1.24240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.08828621D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61861 -0.10565 -1.62008 1.10712 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00272352 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31822 -0.00003 0.00018 -0.00013 0.00005 3.31827 R2 3.23229 0.00001 -0.00014 0.00007 -0.00007 3.23222 R3 2.56468 -0.00002 0.00001 -0.00003 -0.00002 2.56466 R4 2.53980 0.00005 0.00006 0.00003 0.00009 2.53989 R5 2.66851 0.00002 -0.00010 0.00010 -0.00000 2.66851 R6 1.84052 0.00000 0.00000 0.00001 0.00001 1.84054 R7 2.57193 0.00005 0.00001 0.00004 0.00005 2.57198 R8 2.73770 0.00003 0.00006 0.00004 0.00010 2.73779 R9 2.54321 -0.00007 0.00000 -0.00006 -0.00006 2.54315 R10 2.45911 -0.00002 0.00000 -0.00003 -0.00002 2.45909 R11 2.60395 -0.00002 0.00008 -0.00005 0.00004 2.60398 R12 2.50950 -0.00002 -0.00007 0.00003 -0.00004 2.50945 R13 2.50437 0.00003 0.00002 0.00001 0.00003 2.50439 R14 2.56175 -0.00001 0.00006 -0.00004 0.00002 2.56176 R15 2.21001 -0.00005 0.00003 -0.00004 -0.00001 2.21000 R16 2.94501 -0.00003 0.00000 -0.00008 -0.00007 2.94494 R17 2.92156 -0.00002 -0.00006 0.00004 -0.00002 2.92154 R18 2.89037 -0.00005 -0.00015 0.00009 -0.00005 2.89032 R19 2.88153 -0.00000 -0.00003 0.00002 -0.00001 2.88152 R20 2.83733 -0.00001 -0.00008 0.00002 -0.00006 2.83728 R21 2.07093 0.00002 -0.00009 0.00007 -0.00002 2.07091 R22 2.06689 0.00000 0.00002 -0.00002 0.00000 2.06689 R23 2.06101 0.00003 -0.00000 0.00004 0.00003 2.06105 R24 2.63633 0.00000 -0.00003 0.00003 -0.00001 2.63632 R25 2.63938 -0.00006 0.00003 -0.00005 -0.00001 2.63937 R26 2.06168 -0.00002 0.00001 -0.00001 -0.00001 2.06167 R27 2.06536 0.00002 0.00004 0.00001 0.00004 2.06540 R28 2.06386 0.00001 0.00002 -0.00000 0.00002 2.06388 R29 2.61725 0.00003 0.00007 -0.00001 0.00006 2.61731 R30 2.62877 0.00002 -0.00004 0.00005 0.00001 2.62878 R31 2.04990 0.00000 -0.00000 -0.00001 -0.00001 2.04989 R32 2.60155 0.00001 -0.00001 0.00001 0.00001 2.60155 R33 2.76640 -0.00001 -0.00008 0.00002 -0.00006 2.76634 R34 2.62183 -0.00003 -0.00008 0.00001 -0.00007 2.62176 R35 2.04612 -0.00001 -0.00001 0.00000 -0.00001 2.04611 R36 2.62039 -0.00002 0.00004 -0.00005 -0.00000 2.62038 R37 2.04787 -0.00001 -0.00001 -0.00000 -0.00001 2.04786 R38 2.04349 0.00002 -0.00001 0.00002 0.00001 2.04349 R39 2.04225 0.00000 -0.00001 0.00001 0.00000 2.04225 R40 2.65429 -0.00003 0.00001 -0.00002 -0.00002 2.65427 R41 2.65334 -0.00005 -0.00008 0.00002 -0.00006 2.65328 R42 2.04277 0.00001 -0.00001 0.00001 0.00000 2.04278 R43 2.61424 0.00001 0.00007 -0.00005 0.00002 2.61426 R44 2.05126 0.00002 -0.00001 0.00004 0.00003 2.05129 R45 2.61645 0.00003 0.00005 -0.00002 0.00003 2.61648 R46 2.04936 0.00001 0.00003 -0.00001 0.00002 2.04938 R47 2.65490 -0.00003 -0.00004 -0.00000 -0.00004 2.65487 R48 2.04989 0.00001 -0.00003 0.00003 -0.00000 2.04989 R49 2.65255 -0.00002 0.00001 -0.00002 -0.00001 2.65254 R50 2.05022 -0.00000 -0.00005 0.00003 -0.00001 2.05020 R51 2.68974 0.00005 0.00001 0.00004 0.00004 2.68979 A1 1.55787 0.00000 -0.00004 0.00002 -0.00002 1.55785 A2 1.86434 0.00002 0.00008 0.00006 0.00014 1.86448 A3 2.09116 -0.00001 -0.00019 0.00009 -0.00010 2.09106 A4 1.91214 -0.00001 0.00000 -0.00006 -0.00006 1.91209 A5 2.26739 0.00002 0.00015 -0.00007 0.00009 2.26747 A6 1.95085 0.00001 -0.00002 0.00000 -0.00002 1.95083 A7 1.78012 0.00003 -0.00002 0.00004 0.00003 1.78015 A8 1.78532 0.00004 -0.00006 0.00001 -0.00005 1.78527 A9 1.86444 -0.00000 -0.00010 0.00010 -0.00000 1.86443 A10 1.89835 0.00001 0.00008 0.00010 0.00017 1.89853 A11 1.93311 -0.00000 -0.00006 0.00011 0.00005 1.93315 A12 1.92261 0.00001 0.00001 -0.00006 -0.00004 1.92257 A13 1.91502 0.00002 0.00014 -0.00009 0.00006 1.91507 A14 1.92924 -0.00004 -0.00007 -0.00015 -0.00022 1.92902 A15 1.93832 -0.00002 -0.00006 -0.00001 -0.00007 1.93826 A16 1.95771 0.00000 -0.00004 0.00009 0.00005 1.95776 A17 1.84942 0.00002 0.00014 -0.00002 0.00012 1.84954 A18 1.92955 0.00003 0.00008 0.00006 0.00014 1.92969 A19 1.90672 -0.00001 -0.00007 -0.00005 -0.00012 1.90659 A20 1.87888 -0.00001 -0.00005 -0.00008 -0.00013 1.87875 A21 1.93246 -0.00001 0.00001 0.00006 0.00007 1.93253 A22 1.89988 -0.00001 -0.00009 0.00002 -0.00007 1.89981 A23 1.87588 0.00001 0.00004 -0.00004 -0.00000 1.87587 A24 1.89747 0.00001 0.00004 0.00011 0.00015 1.89762 A25 1.95763 -0.00002 -0.00003 -0.00016 -0.00019 1.95745 A26 1.89954 0.00001 0.00003 0.00001 0.00004 1.89958 A27 2.14047 -0.00003 0.00006 -0.00011 -0.00005 2.14041 A28 2.11304 0.00001 -0.00002 0.00009 0.00007 2.11310 A29 2.02964 0.00002 -0.00004 0.00002 -0.00001 2.02962 A30 1.92636 -0.00000 0.00013 -0.00005 0.00007 1.92643 A31 1.93258 -0.00000 0.00002 -0.00005 -0.00002 1.93255 A32 1.92702 0.00001 -0.00003 0.00007 0.00004 1.92706 A33 1.89500 -0.00000 -0.00007 -0.00001 -0.00008 1.89492 A34 1.89180 -0.00000 -0.00002 0.00004 0.00002 1.89182 A35 1.89002 -0.00000 -0.00004 0.00000 -0.00003 1.88999 A36 1.98683 0.00000 -0.00001 0.00002 0.00001 1.98684 A37 2.11195 -0.00004 -0.00026 -0.00003 -0.00030 2.11166 A38 2.18440 0.00004 0.00027 0.00001 0.00028 2.18468 A39 2.07735 0.00000 -0.00001 0.00000 -0.00000 2.07735 A40 2.04528 0.00002 -0.00006 0.00004 -0.00002 2.04526 A41 2.16048 -0.00002 0.00007 -0.00005 0.00002 2.16050 A42 2.13352 -0.00000 -0.00002 0.00002 -0.00000 2.13351 A43 2.05712 0.00001 0.00010 -0.00003 0.00007 2.05720 A44 2.09253 -0.00000 -0.00008 0.00001 -0.00007 2.09246 A45 2.00116 -0.00001 -0.00004 0.00002 -0.00002 2.00114 A46 2.08202 -0.00002 -0.00002 -0.00000 -0.00003 2.08199 A47 2.20000 0.00003 0.00006 -0.00002 0.00004 2.20004 A48 2.04541 -0.00000 -0.00005 0.00002 -0.00003 2.04538 A49 2.11295 -0.00001 -0.00003 -0.00003 -0.00006 2.11289 A50 2.12482 0.00001 0.00008 0.00001 0.00009 2.12491 A51 2.06634 0.00000 0.00003 -0.00003 0.00000 2.06634 A52 2.12214 -0.00000 -0.00001 0.00001 -0.00000 2.12214 A53 2.09471 0.00000 -0.00002 0.00002 -0.00000 2.09471 A54 1.93131 -0.00001 0.00002 0.00005 0.00007 1.93137 A55 2.13609 0.00003 0.00003 0.00005 0.00007 2.13616 A56 2.21575 -0.00002 -0.00005 -0.00009 -0.00015 2.21560 A57 1.92804 -0.00001 0.00010 -0.00007 0.00004 1.92808 A58 2.10403 0.00001 -0.00010 0.00010 0.00000 2.10403 A59 2.25105 -0.00000 -0.00001 -0.00003 -0.00004 2.25101 A60 2.06814 -0.00000 0.00005 -0.00003 0.00002 2.06817 A61 2.08406 -0.00000 -0.00006 0.00001 -0.00005 2.08401 A62 2.13098 0.00001 0.00001 0.00002 0.00002 2.13100 A63 2.12125 0.00002 0.00008 -0.00005 0.00003 2.12128 A64 2.09208 -0.00001 -0.00005 0.00004 -0.00001 2.09207 A65 2.06986 -0.00001 -0.00003 0.00001 -0.00002 2.06984 A66 2.01564 -0.00004 0.00006 -0.00005 0.00001 2.01565 A67 2.11533 0.00003 -0.00001 0.00005 0.00004 2.11537 A68 2.15218 0.00001 -0.00005 -0.00001 -0.00006 2.15213 A69 2.11161 0.00000 -0.00000 -0.00000 -0.00000 2.11161 A70 2.09762 -0.00001 -0.00000 -0.00002 -0.00002 2.09760 A71 2.07396 0.00001 0.00000 0.00002 0.00002 2.07398 A72 2.11121 0.00000 0.00007 -0.00004 0.00003 2.11124 A73 2.07340 -0.00001 -0.00002 0.00002 -0.00001 2.07339 A74 2.09857 0.00001 -0.00004 0.00003 -0.00002 2.09855 A75 2.09254 0.00002 0.00000 0.00003 0.00003 2.09257 A76 2.09999 -0.00000 0.00000 -0.00001 -0.00000 2.09999 A77 2.09065 -0.00002 -0.00000 -0.00002 -0.00003 2.09062 A78 2.09270 0.00002 -0.00005 0.00005 0.00000 2.09270 A79 2.10069 -0.00000 0.00004 -0.00003 0.00000 2.10070 A80 2.08979 -0.00002 0.00001 -0.00001 -0.00000 2.08979 A81 2.08845 -0.00004 0.00001 -0.00004 -0.00003 2.08841 A82 2.09698 0.00003 0.00001 0.00002 0.00003 2.09701 A83 2.09776 0.00001 -0.00002 0.00002 0.00000 2.09776 A84 3.14249 -0.00004 -0.00055 0.00008 -0.00047 3.14202 A85 3.14262 -0.00003 0.00036 -0.00158 -0.00121 3.14140 D1 0.00803 0.00000 0.00002 0.00014 0.00015 0.00818 D2 -3.12959 0.00000 0.00024 -0.00005 0.00019 -3.12939 D3 -0.00658 -0.00000 -0.00003 -0.00006 -0.00010 -0.00668 D4 -3.13698 0.00000 0.00033 -0.00008 0.00025 -3.13673 D5 -2.88099 0.00001 0.00167 -0.00016 0.00151 -2.87948 D6 -0.80614 0.00003 0.00167 -0.00012 0.00155 -0.80459 D7 1.31742 -0.00001 0.00159 -0.00017 0.00142 1.31884 D8 3.00448 0.00001 -0.00026 0.00003 -0.00023 3.00425 D9 0.01573 0.00001 -0.00006 0.00024 0.00018 0.01591 D10 -1.03723 -0.00000 -0.00048 0.00013 -0.00035 -1.03758 D11 1.04765 0.00001 -0.00048 0.00032 -0.00017 1.04748 D12 3.10233 0.00002 -0.00048 0.00032 -0.00016 3.10217 D13 1.91622 -0.00001 -0.00075 -0.00012 -0.00087 1.91535 D14 -2.28209 -0.00000 -0.00075 0.00006 -0.00069 -2.28278 D15 -0.22741 0.00001 -0.00074 0.00006 -0.00068 -0.22809 D16 -0.02249 -0.00001 0.00004 -0.00026 -0.00022 -0.02271 D17 3.12879 -0.00000 0.00058 -0.00037 0.00021 3.12899 D18 -2.99100 -0.00000 0.00030 -0.00004 0.00027 -2.99074 D19 0.16027 0.00001 0.00084 -0.00015 0.00069 0.16096 D20 -0.00702 -0.00000 0.00001 -0.00017 -0.00016 -0.00718 D21 3.13041 -0.00000 -0.00023 0.00003 -0.00020 3.13020 D22 0.00179 0.00000 -0.00003 0.00012 0.00009 0.00188 D23 3.13986 -0.00000 -0.00009 0.00001 -0.00008 3.13979 D24 -0.00451 -0.00001 0.00006 -0.00015 -0.00009 -0.00460 D25 3.12845 -0.00001 0.00006 -0.00016 -0.00010 3.12835 D26 0.01815 0.00001 -0.00000 0.00015 0.00015 0.01830 D27 -3.13368 -0.00000 -0.00057 0.00027 -0.00030 -3.13397 D28 -0.00831 0.00000 -0.00004 0.00001 -0.00004 -0.00835 D29 -3.14107 -0.00000 -0.00004 0.00002 -0.00003 -3.14110 D30 -0.95116 -0.00000 0.00016 0.00049 0.00065 -0.95052 D31 1.21781 0.00001 0.00019 0.00062 0.00081 1.21863 D32 -3.01981 0.00001 0.00019 0.00057 0.00076 -3.01905 D33 -3.01017 -0.00002 0.00012 0.00035 0.00047 -3.00971 D34 -0.84120 -0.00001 0.00015 0.00049 0.00063 -0.84056 D35 1.20437 -0.00001 0.00015 0.00043 0.00058 1.20494 D36 1.14527 0.00000 0.00011 0.00063 0.00074 1.14600 D37 -2.96894 0.00002 0.00014 0.00077 0.00090 -2.96804 D38 -0.92338 0.00001 0.00014 0.00071 0.00085 -0.92253 D39 1.28284 -0.00001 -0.00045 -0.00025 -0.00069 1.28214 D40 -0.80349 -0.00001 -0.00036 -0.00038 -0.00074 -0.80423 D41 -2.90494 -0.00002 -0.00041 -0.00036 -0.00078 -2.90572 D42 -2.96237 -0.00000 -0.00051 -0.00011 -0.00062 -2.96299 D43 1.23449 -0.00000 -0.00043 -0.00024 -0.00067 1.23382 D44 -0.86696 -0.00001 -0.00048 -0.00023 -0.00070 -0.86766 D45 -0.84307 0.00000 -0.00037 -0.00035 -0.00073 -0.84380 D46 -2.92940 0.00000 -0.00029 -0.00049 -0.00077 -2.93017 D47 1.25233 -0.00000 -0.00034 -0.00047 -0.00081 1.25152 D48 -3.05387 0.00001 -0.00028 -0.00034 -0.00062 -3.05448 D49 0.07784 0.00000 -0.00065 -0.00038 -0.00103 0.07681 D50 1.17522 0.00000 -0.00021 -0.00047 -0.00068 1.17454 D51 -1.97626 -0.00001 -0.00058 -0.00051 -0.00109 -1.97735 D52 -0.94856 -0.00000 -0.00027 -0.00024 -0.00051 -0.94908 D53 2.18314 -0.00001 -0.00064 -0.00029 -0.00092 2.18222 D54 1.11589 -0.00000 0.00055 0.00007 0.00062 1.11652 D55 -0.98296 0.00000 0.00055 0.00014 0.00069 -0.98227 D56 -3.07602 0.00000 0.00060 0.00013 0.00072 -3.07530 D57 -1.06898 -0.00001 0.00059 -0.00008 0.00051 -1.06847 D58 3.11535 -0.00000 0.00058 -0.00001 0.00058 3.11593 D59 1.02229 -0.00000 0.00063 -0.00002 0.00061 1.02290 D60 -3.13354 0.00000 0.00064 0.00001 0.00066 -3.13289 D61 1.05079 0.00001 0.00064 0.00009 0.00073 1.05151 D62 -1.04227 0.00001 0.00069 0.00007 0.00076 -1.04152 D63 1.77631 0.00002 0.00190 0.00030 0.00220 1.77851 D64 -1.36083 0.00002 0.00216 0.00009 0.00225 -1.35859 D65 -2.33303 0.00001 0.00186 0.00040 0.00225 -2.33078 D66 0.81301 0.00001 0.00211 0.00019 0.00230 0.81531 D67 -0.25155 0.00000 0.00179 0.00032 0.00211 -0.24945 D68 2.89449 0.00000 0.00204 0.00011 0.00215 2.89664 D69 0.00073 -0.00001 -0.00005 -0.00024 -0.00029 0.00044 D70 3.12900 -0.00001 -0.00008 -0.00023 -0.00031 3.12869 D71 -3.13142 -0.00000 0.00030 -0.00020 0.00010 -3.13132 D72 -0.00314 -0.00000 0.00027 -0.00019 0.00008 -0.00306 D73 -3.13167 0.00001 0.00020 0.00016 0.00036 -3.13131 D74 0.01588 0.00001 0.00019 0.00018 0.00038 0.01626 D75 0.00064 0.00000 -0.00015 0.00012 -0.00003 0.00061 D76 -3.13500 0.00000 -0.00015 0.00014 -0.00001 -3.13500 D77 3.13229 -0.00000 -0.00022 0.00011 -0.00011 3.13218 D78 -0.00715 -0.00000 -0.00011 0.00005 -0.00006 -0.00721 D79 0.00379 -0.00000 -0.00019 0.00010 -0.00009 0.00369 D80 -3.13565 -0.00000 -0.00008 0.00004 -0.00004 -3.13569 D81 0.00102 0.00000 -0.00005 0.00004 -0.00001 0.00100 D82 -3.14029 -0.00000 0.00003 -0.00007 -0.00004 -3.14033 D83 3.13653 -0.00000 -0.00004 0.00001 -0.00003 3.13650 D84 -0.00477 -0.00000 0.00003 -0.00009 -0.00006 -0.00483 D85 0.00428 -0.00000 0.00005 -0.00002 0.00003 0.00431 D86 3.13347 -0.00000 -0.00036 0.00001 -0.00036 3.13311 D87 -3.13352 0.00000 0.00010 0.00010 0.00021 -3.13331 D88 -0.00432 0.00000 -0.00031 0.00013 -0.00018 -0.00450 D89 3.13967 -0.00000 -0.00206 0.00007 -0.00198 3.13769 D90 -0.00225 -0.00000 -0.00206 0.00004 -0.00202 -0.00427 D91 -0.00588 -0.00001 -0.00212 -0.00005 -0.00217 -0.00805 D92 3.13539 -0.00001 -0.00212 -0.00009 -0.00221 3.13318 D93 3.14110 0.00000 -0.00002 0.00002 0.00001 3.14111 D94 -0.00193 0.00000 -0.00002 0.00007 0.00005 -0.00189 D95 -0.00267 0.00000 -0.00013 0.00009 -0.00005 -0.00271 D96 3.13749 0.00000 -0.00014 0.00013 -0.00001 3.13748 D97 3.13980 -0.00000 0.00013 -0.00009 0.00004 3.13984 D98 -0.00035 -0.00000 0.00013 -0.00013 0.00000 -0.00035 D99 -0.00208 0.00000 0.00005 0.00001 0.00007 -0.00201 D100 3.14096 0.00000 0.00006 -0.00003 0.00003 3.14099 D101 3.13999 -0.00000 -0.00015 -0.00002 -0.00017 3.13982 D102 -0.00181 -0.00000 -0.00033 0.00002 -0.00031 -0.00212 D103 -0.00128 -0.00000 -0.00014 0.00001 -0.00013 -0.00141 D104 3.14010 -0.00000 -0.00032 0.00005 -0.00027 3.13983 D105 -3.13967 0.00000 0.00013 0.00002 0.00014 -3.13952 D106 0.00198 0.00000 0.00009 0.00003 0.00013 0.00211 D107 0.00161 0.00000 0.00012 -0.00001 0.00011 0.00172 D108 -3.13993 0.00000 0.00008 0.00000 0.00009 -3.13984 D109 0.00006 -0.00000 0.00007 -0.00002 0.00004 0.00011 D110 -3.14133 0.00000 -0.00002 0.00001 -0.00001 -3.14134 D111 -3.14132 -0.00000 0.00024 -0.00006 0.00018 -3.14114 D112 0.00047 0.00000 0.00015 -0.00002 0.00013 0.00060 D113 -0.00072 0.00000 -0.00002 0.00003 0.00001 -0.00071 D114 3.14084 -0.00000 -0.00003 -0.00001 -0.00004 3.14080 D115 3.14082 -0.00000 0.00002 0.00001 0.00002 3.14084 D116 -0.00081 -0.00000 0.00000 -0.00003 -0.00002 -0.00084 D117 0.00085 0.00000 0.00004 0.00004 0.00007 0.00093 D118 -3.14062 0.00000 0.00001 0.00006 0.00006 -3.14056 D119 -3.14094 0.00000 0.00013 -0.00000 0.00012 -3.14082 D120 0.00077 0.00000 0.00010 0.00002 0.00012 0.00089 D121 -0.00053 -0.00000 -0.00006 -0.00004 -0.00010 -0.00063 D122 3.14094 -0.00000 -0.00003 -0.00006 -0.00009 3.14085 D123 3.14110 -0.00000 -0.00005 -0.00000 -0.00005 3.14105 D124 -0.00061 -0.00000 -0.00002 -0.00002 -0.00004 -0.00065 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.011967 0.000006 NO RMS Displacement 0.002724 0.000004 NO Predicted change in Energy=-1.757555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761406 -1.452164 2.591374 2 9 0 -3.562398 -1.043866 1.719567 3 9 0 -6.946672 -0.996237 -1.523421 4 8 0 -0.807621 0.399295 -1.194292 5 7 0 -2.257728 1.997279 0.867828 6 7 0 1.600894 -1.023517 0.196542 7 7 0 -2.032188 2.791527 -0.214164 8 7 0 -3.940182 3.409692 0.847879 9 7 0 8.794391 0.584943 -1.736642 10 6 0 -1.523934 -0.144728 -0.105717 11 6 0 -0.842180 -1.500000 0.250707 12 6 0 -1.428268 0.830432 1.090136 13 6 0 -2.985813 -0.386276 -0.485074 14 6 0 -0.759183 -2.409312 -0.970513 15 6 0 0.517217 -1.307851 0.858482 16 6 0 -3.939528 -0.822937 0.434714 17 6 0 -3.438586 -0.164786 -1.787643 18 6 0 2.690203 -0.894299 1.030510 19 6 0 -5.271747 -1.035052 0.120897 20 6 0 -4.764877 -0.365002 -2.156422 21 6 0 -3.401190 2.371516 1.470788 22 6 0 2.417786 -1.090254 2.365666 23 6 0 -5.659815 -0.798189 -1.189870 24 6 0 3.998548 -0.576814 0.455706 25 6 0 -3.070509 3.618242 -0.170895 26 6 0 5.139204 -0.429820 1.262019 27 6 0 4.131265 -0.413040 -0.932437 28 6 0 6.370557 -0.131715 0.706401 29 6 0 5.358250 -0.114942 -1.500516 30 6 0 6.491084 0.028231 -0.684146 31 6 0 7.755641 0.333746 -1.261685 32 1 0 -1.481092 -1.969097 1.007467 33 1 0 -0.388412 1.151576 1.199020 34 1 0 -1.754171 0.369834 2.023502 35 1 0 -0.119307 -1.963378 -1.733377 36 1 0 -1.751066 -2.571992 -1.399781 37 1 0 -0.341597 -3.380120 -0.694894 38 1 0 -1.067285 1.335493 -1.263025 39 1 0 -2.716914 0.169275 -2.525400 40 1 0 -5.976171 -1.369665 0.872014 41 1 0 -5.104537 -0.190940 -3.170668 42 1 0 -3.784321 1.869671 2.348696 43 1 0 3.091778 -1.052368 3.209608 44 1 0 -3.191735 4.403875 -0.903444 45 1 0 5.065738 -0.549267 2.338418 46 1 0 3.252362 -0.524173 -1.557969 47 1 0 7.244532 -0.020810 1.339299 48 1 0 5.449768 0.008801 -2.574465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429677 0.000000 3 F 8.749507 4.687489 0.000000 4 O 4.496778 4.261700 6.304267 0.000000 5 N 4.897391 3.417043 6.055196 2.984745 0.000000 6 N 2.573655 5.383271 8.718939 3.124061 4.946191 7 N 5.803802 4.559725 6.341408 2.860592 1.361031 8 N 6.984436 4.553761 5.837315 4.800614 2.196807 9 N 9.349352 12.934011 15.821714 9.619108 11.442347 10 C 3.769147 2.880182 5.669306 1.412112 2.464637 11 C 2.837692 3.124932 6.377000 2.386742 3.823033 12 C 3.501233 2.909242 6.373396 2.406178 1.448778 13 C 4.964101 2.371776 4.139882 2.421700 2.835804 14 C 3.989407 4.118130 6.370832 2.817924 5.004316 15 C 1.755953 4.177848 7.840931 2.980506 4.315587 16 C 5.210172 1.357161 3.592664 3.735821 3.312047 17 C 6.202666 3.617822 3.614939 2.755401 3.622220 18 C 2.543181 6.292233 9.970071 4.342568 5.733212 19 C 6.532701 2.340449 2.347479 4.869856 4.340190 20 C 7.366362 4.114621 2.357833 4.143636 4.583913 21 C 5.762243 3.428223 5.733890 4.209383 1.345778 22 C 1.710415 6.015164 10.140360 5.029443 5.799725 23 C 7.480479 3.595044 1.344054 4.997777 4.860345 24 C 3.975727 7.680065 11.130620 5.174412 6.777669 25 C 6.929843 5.054805 6.176357 4.065664 2.089756 26 C 4.688015 8.735232 12.415631 6.487343 7.794922 27 C 4.985276 8.162323 11.109008 5.012090 7.061857 28 C 6.062944 10.026073 13.530266 7.444518 8.888531 29 C 6.297834 9.529418 12.336463 6.194851 8.250677 30 C 6.763860 10.392292 13.502859 7.325914 9.100961 31 C 8.182595 11.784893 14.764666 8.563778 10.371583 32 H 2.793704 2.386415 6.101181 3.303118 4.044107 33 H 3.168627 3.894242 7.418595 2.543541 2.078279 34 H 3.157576 2.315298 6.434972 3.354254 2.058574 35 H 4.443024 4.962177 6.898721 2.519248 5.198646 36 H 4.847252 3.917452 5.430710 3.124238 5.126110 37 H 3.966508 4.654166 7.070810 3.840645 5.918621 38 H 5.096227 4.558815 6.330242 0.973969 2.528963 39 H 6.396026 4.495143 4.500359 2.338837 3.881553 40 H 6.953988 2.578913 2.611403 5.840612 5.016288 41 H 8.318721 5.198085 2.599113 4.766334 5.403895 42 H 5.635345 2.988938 5.762567 4.855462 2.130666 43 H 2.443907 6.818970 11.098431 6.058627 6.587981 44 H 7.882529 6.057678 6.606446 4.669610 3.130731 45 H 4.405279 8.664429 12.625829 6.919259 7.891811 46 H 4.927787 7.579794 10.210011 4.179535 6.527121 47 H 6.756285 10.861905 14.509889 8.451789 9.725632 48 H 7.127485 10.038225 12.481446 6.419678 8.672308 6 7 8 9 10 6 N 0.000000 7 N 5.284177 0.000000 8 N 7.126086 2.269473 0.000000 9 N 7.620417 11.153554 13.297681 0.000000 10 C 3.260089 2.981891 4.402442 10.471875 0.000000 11 C 2.489694 4.477659 5.836035 10.057835 1.558394 12 C 3.662166 2.431422 3.608460 10.609132 1.546011 13 C 4.680657 3.328847 4.134846 11.886248 1.529492 14 C 2.975299 5.407525 6.876490 10.041080 2.541861 15 C 1.301293 4.945192 6.490279 8.878566 2.539455 16 C 5.549165 4.138035 4.252746 12.994215 2.566540 17 C 5.483682 3.632296 4.469279 12.256037 2.548563 18 C 1.377968 6.118456 7.906940 6.863410 4.428524 19 C 6.873067 5.024909 4.696521 14.280444 3.858773 20 C 6.818586 4.604739 4.894308 13.598984 3.841565 21 C 6.178252 2.211253 1.325269 12.736233 3.512967 22 C 2.318807 6.444068 7.935802 7.765069 4.747516 23 C 7.395323 5.195934 4.981547 14.530522 4.325264 24 C 2.452643 6.940045 8.892102 5.399646 5.567738 25 C 6.595676 1.327946 1.355627 12.346186 4.068917 26 C 3.742641 7.999066 9.866540 4.835504 6.808039 27 C 2.837262 6.983789 9.106649 4.836058 5.721603 28 C 4.879033 8.944211 10.902887 3.515257 7.936164 29 C 4.221759 8.044926 10.217576 3.514635 7.022166 30 C 5.078951 8.972338 11.072158 2.592856 8.037724 31 C 6.469120 10.145915 12.276156 1.169481 9.363532 32 H 3.324208 4.945668 5.916415 10.937953 2.137601 33 H 3.113412 2.718184 4.223441 9.657280 2.161516 34 H 4.066408 3.308933 3.924470 11.200764 2.202579 35 H 2.750821 5.345675 7.080384 9.270813 2.815980 36 H 4.022643 5.500186 6.754609 11.013009 2.760037 37 H 3.181431 6.417041 7.837825 10.013653 3.494684 38 H 3.848953 2.037445 4.124531 9.901530 1.933635 39 H 5.241678 3.561862 4.834842 11.545781 2.716002 40 H 7.614985 5.835263 5.195005 15.125974 4.720047 41 H 7.549444 5.203398 5.519872 13.994236 4.713468 42 H 6.480960 3.238525 2.156017 13.287758 3.897601 43 H 3.361864 7.263110 8.656570 7.724375 5.754996 44 H 7.323650 2.102219 2.148419 12.607366 4.909961 45 H 4.100938 8.249674 9.949958 5.638741 7.039973 46 H 2.460691 6.381704 8.543775 5.654746 5.006598 47 H 5.844824 9.817333 11.709299 3.497200 8.887600 48 H 4.853658 8.324316 10.556972 3.495768 7.399379 11 12 13 14 15 11 C 0.000000 12 C 2.545398 0.000000 13 C 2.525256 2.527372 0.000000 14 C 1.524833 3.897421 3.047327 0.000000 15 C 1.501423 2.900142 3.863374 2.487496 0.000000 16 C 3.175822 3.077277 1.395083 3.821760 4.503032 17 C 3.560758 3.648760 1.396692 3.589541 4.894584 18 C 3.667792 4.465429 5.896799 4.265867 2.218668 19 C 4.455793 4.380843 2.452266 4.841797 5.842136 20 C 4.740258 4.806471 2.441091 4.650932 6.154602 21 C 4.798517 2.532244 3.406369 5.983015 5.409859 22 C 3.907469 4.484210 6.149893 4.791987 2.435388 23 C 5.077146 5.075118 2.795836 5.163335 6.527727 24 C 4.932235 5.642089 7.050012 5.294163 3.579987 25 C 5.598179 3.472613 4.017717 6.504846 6.180435 26 C 6.159950 6.689504 8.310844 6.610110 4.721922 27 C 5.226516 6.045281 7.131174 5.282332 4.131515 28 C 7.355504 7.867315 9.435363 7.670247 5.972271 29 C 6.590182 7.325438 8.410002 6.555000 5.515751 30 C 7.548920 8.155227 9.488046 7.654410 6.312836 31 C 8.920341 9.493258 10.793535 8.950496 7.719115 32 H 1.095877 2.801247 2.645219 2.151127 2.110138 33 H 2.852378 1.093750 3.456537 4.186200 2.642899 34 H 2.733278 1.090658 2.895098 4.204495 3.054685 35 H 2.161909 4.182221 3.501766 1.090990 2.748201 36 H 2.167799 4.228519 2.671824 1.092962 3.441353 37 H 2.163237 4.700631 3.999875 1.092159 2.728523 38 H 3.222123 2.433672 2.692665 3.768826 3.741484 39 H 3.742711 3.894847 2.131637 3.591587 4.908376 40 H 5.173092 5.056820 3.427971 5.629630 6.493696 41 H 5.620244 5.719494 3.426305 5.352005 7.006116 42 H 4.940894 2.866179 3.709065 6.203088 5.551631 43 H 4.942822 5.335532 7.143630 5.843339 3.495916 44 H 6.458190 4.455746 4.812794 7.234730 7.034523 45 H 6.337659 6.755286 8.533823 6.952589 4.843005 46 H 4.581356 5.545783 6.331267 4.471168 3.732881 47 H 8.292644 8.718036 10.398166 8.666004 6.866180 48 H 7.060218 7.836565 8.699463 6.853539 6.152134 16 17 18 19 20 16 C 0.000000 17 C 2.371281 0.000000 18 C 6.656832 6.785001 0.000000 19 C 1.385020 2.785743 8.014977 0.000000 20 C 2.757697 1.391090 8.124956 2.427358 0.000000 21 C 3.401145 4.129358 6.925638 4.114109 4.743925 22 C 6.649472 7.239031 1.376681 8.010678 8.518563 23 C 2.366278 2.385872 8.640725 1.387375 1.386646 24 C 7.941919 7.779033 1.463886 9.287651 9.146896 25 C 4.565745 4.130454 7.415673 5.155942 4.762293 26 C 9.124821 9.107644 2.503386 10.490775 10.477631 27 C 8.196025 7.622051 2.482223 9.482249 8.980077 28 C 10.336802 10.121297 3.772477 11.691967 11.499917 29 C 9.523396 8.801663 3.759251 10.792239 10.147436 30 C 10.524923 9.992663 4.270573 11.838195 11.358648 31 C 11.874034 11.217660 5.693937 13.171863 12.571880 32 H 2.772298 3.860047 4.307601 4.003437 4.833897 33 H 4.134403 4.467272 3.700254 5.458081 5.719479 34 H 2.953427 4.200940 4.726154 4.238744 5.203469 35 H 4.538206 3.775645 4.083546 5.554075 4.931034 36 H 3.348722 2.965266 5.333464 4.131567 3.811347 37 H 4.556348 4.596065 4.283473 5.520076 5.549090 38 H 3.973779 2.854668 4.934672 5.021177 4.166777 39 H 3.352842 1.084756 6.558399 3.870461 2.148430 40 H 2.153615 3.868442 8.680849 1.082754 3.412918 41 H 3.841282 2.165372 8.882713 3.402188 1.083680 42 H 3.307197 4.622537 7.162165 3.951321 5.123607 43 H 7.562535 8.270790 2.221422 8.915659 9.539065 44 H 5.446964 4.659979 8.149112 5.912499 5.175607 45 H 9.208355 9.460218 2.733648 10.583807 10.811037 46 H 7.468824 6.704528 2.674554 8.702874 8.041119 47 H 11.249217 11.132274 4.647606 12.616277 12.512571 48 H 9.894737 8.924800 4.628890 11.104300 10.230027 21 22 23 24 25 21 C 0.000000 22 C 6.829725 0.000000 23 C 4.714607 8.830332 0.000000 24 C 8.029892 2.531872 9.800046 0.000000 25 C 2.087774 7.663254 5.219931 8.243949 0.000000 26 C 8.990517 3.010037 11.079994 1.404579 9.264957 27 C 8.382548 3.777845 9.802033 1.404058 8.288349 28 C 10.116200 4.392762 12.197126 2.426394 10.196350 29 C 9.578043 4.954284 11.043599 2.426710 9.313890 30 C 10.391910 5.210001 12.189465 2.806791 10.226224 31 C 11.665925 6.608944 13.463317 4.230166 11.365882 32 H 4.768896 4.221175 4.864261 5.680612 5.927322 33 H 3.261738 3.776456 6.107050 4.773392 3.892910 34 H 2.650452 4.433302 5.190769 6.037210 4.135248 35 H 6.311001 4.899116 5.687731 4.865324 6.504262 36 H 5.949903 5.809773 4.297529 6.362518 6.447487 37 H 6.865319 4.714309 5.932521 5.293323 7.529847 38 H 3.740881 5.585460 5.064512 5.680987 3.227475 39 H 4.613851 7.202366 3.373469 7.385193 4.190954 40 H 4.580993 8.530392 2.162876 10.014836 5.865982 41 H 5.568724 9.383236 2.144912 9.806409 5.257925 42 H 1.081370 6.872232 4.812110 8.375067 3.148868 43 H 7.543547 1.080712 9.798489 2.938088 8.438968 44 H 3.132304 8.505249 5.764974 8.851821 1.080991 45 H 8.998479 2.702787 11.293726 2.164314 9.479625 46 H 7.863087 4.051157 8.923983 2.148128 7.685198 47 H 10.912007 5.049219 13.172820 3.409734 11.041895 48 H 10.014287 5.899637 11.224578 3.410413 9.560352 26 27 28 29 30 26 C 0.000000 27 C 2.414925 0.000000 28 C 1.383405 2.789152 0.000000 29 C 2.789038 1.384583 2.428072 0.000000 30 C 2.413493 2.413527 1.404895 1.403663 0.000000 31 C 3.714547 3.715131 2.451219 2.450682 1.423375 32 H 6.801654 6.138656 8.069388 7.516946 8.390856 33 H 5.749724 5.236279 6.897332 6.474233 7.220505 34 H 6.981256 6.632407 8.246061 7.952374 8.685176 35 H 6.243087 4.594825 7.171182 5.785722 6.983170 36 H 7.690897 6.283415 8.737947 7.522607 8.672158 37 H 6.524796 5.372754 7.587410 6.618057 7.635608 38 H 6.929118 5.494686 7.832805 6.591484 7.692397 39 H 8.741970 7.055081 9.649729 8.144903 9.391343 40 H 11.161854 10.311714 12.409740 11.647847 12.641526 41 H 11.164230 9.505738 12.112513 10.595523 11.861250 42 H 9.278891 8.867531 10.479706 10.116409 10.870739 43 H 2.893549 4.318080 4.226587 5.310456 5.280558 44 H 9.872101 8.765263 10.705168 9.689090 10.627857 45 H 1.085495 3.404451 2.130817 3.874483 3.391313 46 H 3.394320 1.084487 3.873570 2.146052 3.399711 47 H 2.146082 3.873895 1.084754 3.410494 2.159726 48 H 3.873944 2.147709 3.410525 1.084920 2.158245 31 32 33 34 35 31 C 0.000000 32 H 9.786183 0.000000 33 H 8.546902 3.311985 0.000000 34 H 10.061327 2.564663 1.776567 0.000000 35 H 8.216696 3.060509 4.286526 4.714954 0.000000 36 H 9.941824 2.496240 4.740839 4.513670 1.773226 37 H 8.926328 2.487462 4.911759 4.842230 1.770598 38 H 8.879613 4.030717 2.560538 3.493646 3.464454 39 H 10.549807 4.310573 4.500904 4.653988 3.452980 40 H 14.000605 4.536893 6.138944 4.709252 6.437655 41 H 13.011676 5.809304 6.567980 6.206353 5.482688 42 H 12.188710 4.673318 3.656448 2.544950 6.692377 43 H 6.607980 5.157611 4.583837 5.187748 5.964403 44 H 11.685005 6.869691 4.780839 5.187204 7.118322 45 H 4.579960 6.829958 5.825706 6.888765 6.742693 46 H 4.593837 5.574483 4.864603 6.220254 3.670181 47 H 2.674334 8.946645 7.723730 9.033128 8.212249 48 H 2.673206 8.048549 7.044818 8.553852 5.967539 36 37 38 39 40 36 H 0.000000 37 H 1.771027 0.000000 38 H 3.969218 4.804831 0.000000 39 H 3.116797 4.646621 2.382211 0.000000 40 H 4.945519 6.184299 5.997785 4.953132 0.000000 41 H 4.477859 6.243871 4.718952 2.499375 4.300281 42 H 6.157401 6.976825 4.551061 5.271387 4.180681 43 H 6.856300 5.696633 6.557753 8.253704 9.369777 44 H 7.140350 8.292005 3.749341 4.559389 6.651247 45 H 8.033328 6.815716 7.357763 9.205579 11.169026 46 H 5.408592 4.670961 4.712186 6.086793 9.580475 47 H 9.743299 8.542381 8.814644 10.686554 13.297547 48 H 7.739016 6.968320 6.778787 8.168405 12.013761 41 42 43 44 45 41 H 0.000000 42 H 6.037588 0.000000 43 H 10.422551 7.520652 0.000000 44 H 5.469135 4.165305 9.282797 0.000000 45 H 11.572075 9.174688 2.215536 10.160175 0.000000 46 H 8.517606 8.396870 4.799434 8.138824 4.297766 47 H 13.147938 11.235141 4.669854 11.555233 2.454516 48 H 10.573018 10.628675 6.335747 9.837914 4.959368 46 47 48 46 H 0.000000 47 H 4.958322 0.000000 48 H 2.479096 4.305764 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): 0.2935592 0.0605506 0.0594232 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 3101.9089851105 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= 0.000109 -0.000130 0.000138 Rot= 1.000000 -0.000108 -0.000004 -0.000012 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2328 1755. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942745 A.U. after 8 cycles NFock= 8 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 -0.000035530 0.000002000 -0.000046684 2 9 -0.000007265 -0.000005814 -0.000011721 3 9 -0.000019851 0.000001975 -0.000003151 4 8 -0.000030314 0.000017001 -0.000014839 5 7 -0.000046638 0.000010385 0.000047031 6 7 0.000006532 0.000016932 0.000029089 7 7 -0.000028329 0.000017641 -0.000018134 8 7 0.000046319 -0.000027514 -0.000013173 9 7 -0.000034923 -0.000033895 0.000014686 10 6 0.000025489 -0.000048469 0.000024569 11 6 0.000000463 0.000040184 -0.000009560 12 6 0.000008639 0.000006962 -0.000018724 13 6 -0.000004269 0.000017315 -0.000068587 14 6 0.000009990 -0.000006155 -0.000008277 15 6 0.000020960 -0.000018797 0.000022828 16 6 0.000011933 -0.000003395 0.000049303 17 6 0.000033961 0.000009384 0.000055637 18 6 -0.000017820 0.000005958 -0.000015302 19 6 -0.000016004 0.000006156 -0.000023770 20 6 -0.000034496 -0.000010737 0.000001586 21 6 0.000049363 -0.000047337 0.000015658 22 6 0.000015150 -0.000016216 0.000016158 23 6 0.000040269 0.000008199 -0.000007703 24 6 0.000012516 -0.000002218 -0.000010116 25 6 -0.000001587 0.000034768 -0.000024481 26 6 -0.000000566 0.000008309 -0.000032213 27 6 -0.000011887 -0.000002667 0.000013784 28 6 -0.000037213 -0.000010249 -0.000021866 29 6 0.000013857 -0.000002491 0.000044748 30 6 -0.000000615 -0.000022119 -0.000001950 31 6 0.000060631 0.000073096 -0.000017337 32 1 -0.000000275 -0.000015260 0.000009975 33 1 0.000002204 0.000002140 0.000009987 34 1 -0.000017755 -0.000018726 0.000000264 35 1 -0.000007653 0.000003774 0.000007473 36 1 -0.000010216 0.000002866 -0.000009950 37 1 -0.000000516 -0.000005439 -0.000007033 38 1 0.000002834 0.000002881 0.000000866 39 1 0.000010843 0.000003505 -0.000003526 40 1 0.000003543 -0.000003162 -0.000002504 41 1 0.000002424 0.000006189 0.000003870 42 1 -0.000019683 -0.000006186 0.000014063 43 1 0.000007212 -0.000003726 -0.000005675 44 1 -0.000002773 0.000012050 -0.000000761 45 1 -0.000005923 -0.000005631 0.000015975 46 1 -0.000008264 0.000003135 0.000003573 47 1 0.000010046 -0.000000702 -0.000001204 48 1 0.000005190 0.000004100 -0.000002881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073096 RMS 0.000021798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054859 RMS 0.000012892 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= -2.86D-07 DEPred=-1.76D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 8.80D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00080 0.00273 0.00464 0.00476 0.00724 Eigenvalues --- 0.00981 0.01055 0.01283 0.01511 0.01548 Eigenvalues --- 0.01722 0.01784 0.01802 0.01976 0.02032 Eigenvalues --- 0.02042 0.02116 0.02125 0.02133 0.02152 Eigenvalues --- 0.02171 0.02172 0.02189 0.02207 0.02213 Eigenvalues --- 0.02232 0.02240 0.02259 0.02261 0.02272 Eigenvalues --- 0.02339 0.02447 0.02465 0.02531 0.02702 Eigenvalues --- 0.02818 0.03907 0.04439 0.04936 0.05123 Eigenvalues --- 0.05430 0.05637 0.05668 0.05760 0.05929 Eigenvalues --- 0.06919 0.07568 0.08486 0.09316 0.12665 Eigenvalues --- 0.14957 0.15914 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16028 0.16053 0.16121 0.16222 0.16990 Eigenvalues --- 0.17269 0.18994 0.19373 0.22002 0.22365 Eigenvalues --- 0.22563 0.22962 0.23286 0.23539 0.23916 Eigenvalues --- 0.24180 0.24288 0.24541 0.24887 0.25004 Eigenvalues --- 0.25009 0.25110 0.25664 0.26031 0.27123 Eigenvalues --- 0.27695 0.28234 0.29017 0.29730 0.30013 Eigenvalues --- 0.32108 0.32481 0.33461 0.33934 0.34346 Eigenvalues --- 0.34411 0.34532 0.34615 0.34950 0.35297 Eigenvalues --- 0.35357 0.35381 0.35400 0.35505 0.35596 Eigenvalues --- 0.35629 0.35711 0.35874 0.35927 0.36624 Eigenvalues --- 0.37443 0.39100 0.41427 0.42003 0.42233 Eigenvalues --- 0.42952 0.43546 0.44762 0.45218 0.46053 Eigenvalues --- 0.46689 0.46855 0.47058 0.47519 0.47682 Eigenvalues --- 0.48025 0.48145 0.49148 0.50395 0.52049 Eigenvalues --- 0.52839 0.53536 0.54466 0.55698 0.60587 Eigenvalues --- 0.62887 0.67024 1.23582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.72059282D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02213 0.65741 -0.52729 -0.97371 0.82145 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00168391 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31827 -0.00004 0.00007 -0.00011 -0.00004 3.31823 R2 3.23222 0.00002 -0.00008 0.00007 -0.00001 3.23220 R3 2.56466 -0.00001 -0.00001 -0.00002 -0.00002 2.56464 R4 2.53989 0.00002 0.00007 -0.00000 0.00007 2.53996 R5 2.66851 0.00001 -0.00005 0.00005 -0.00000 2.66850 R6 1.84054 0.00000 0.00001 -0.00000 0.00001 1.84054 R7 2.57198 0.00005 0.00002 0.00004 0.00007 2.57204 R8 2.73779 0.00000 0.00007 -0.00002 0.00005 2.73784 R9 2.54315 -0.00005 -0.00003 -0.00003 -0.00007 2.54308 R10 2.45909 -0.00001 -0.00000 -0.00001 -0.00001 2.45907 R11 2.60398 -0.00002 0.00004 -0.00004 -0.00000 2.60398 R12 2.50945 -0.00001 -0.00005 0.00003 -0.00003 2.50943 R13 2.50439 0.00001 0.00001 0.00001 0.00002 2.50442 R14 2.56176 -0.00001 0.00003 -0.00002 0.00001 2.56177 R15 2.21000 -0.00004 0.00000 -0.00002 -0.00002 2.20998 R16 2.94494 -0.00002 -0.00006 -0.00001 -0.00007 2.94487 R17 2.92154 -0.00002 -0.00004 -0.00001 -0.00005 2.92149 R18 2.89032 -0.00002 -0.00011 0.00006 -0.00005 2.89027 R19 2.88152 0.00001 -0.00002 0.00003 0.00000 2.88152 R20 2.83728 0.00000 -0.00006 0.00003 -0.00003 2.83725 R21 2.07091 0.00002 -0.00004 0.00004 -0.00000 2.07090 R22 2.06689 0.00000 0.00002 -0.00002 0.00000 2.06689 R23 2.06105 0.00001 0.00001 0.00001 0.00003 2.06107 R24 2.63632 0.00002 -0.00001 0.00004 0.00003 2.63635 R25 2.63937 -0.00005 -0.00001 -0.00004 -0.00005 2.63931 R26 2.06167 -0.00001 -0.00001 -0.00000 -0.00001 2.06166 R27 2.06540 0.00001 0.00004 -0.00001 0.00003 2.06543 R28 2.06388 0.00001 0.00002 -0.00001 0.00001 2.06390 R29 2.61731 0.00001 0.00006 -0.00003 0.00004 2.61734 R30 2.62878 0.00002 -0.00001 0.00003 0.00002 2.62880 R31 2.04989 0.00001 -0.00000 0.00001 0.00001 2.04990 R32 2.60155 0.00001 0.00000 0.00001 0.00001 2.60156 R33 2.76634 0.00000 -0.00006 0.00004 -0.00002 2.76632 R34 2.62176 -0.00001 -0.00007 0.00003 -0.00004 2.62172 R35 2.04611 -0.00000 -0.00001 0.00001 -0.00001 2.04610 R36 2.62038 -0.00002 0.00001 -0.00003 -0.00002 2.62036 R37 2.04786 -0.00000 -0.00001 0.00000 -0.00001 2.04785 R38 2.04349 0.00002 0.00001 0.00001 0.00002 2.04351 R39 2.04225 0.00000 -0.00000 0.00000 -0.00000 2.04225 R40 2.65427 -0.00002 -0.00001 -0.00000 -0.00001 2.65426 R41 2.65328 -0.00003 -0.00008 0.00003 -0.00005 2.65324 R42 2.04278 0.00001 0.00000 0.00001 0.00001 2.04279 R43 2.61426 -0.00000 0.00004 -0.00004 0.00001 2.61426 R44 2.05129 0.00002 0.00001 0.00001 0.00002 2.05131 R45 2.61648 0.00001 0.00005 -0.00002 0.00002 2.61651 R46 2.04938 0.00000 0.00002 -0.00001 0.00001 2.04940 R47 2.65487 -0.00002 -0.00004 0.00001 -0.00003 2.65484 R48 2.04989 0.00001 -0.00001 0.00002 0.00001 2.04989 R49 2.65254 -0.00002 -0.00001 -0.00001 -0.00002 2.65252 R50 2.05020 0.00000 -0.00003 0.00003 -0.00000 2.05020 R51 2.68979 0.00003 0.00004 0.00001 0.00004 2.68983 A1 1.55785 0.00000 -0.00002 0.00002 0.00000 1.55785 A2 1.86448 0.00001 0.00005 0.00002 0.00007 1.86454 A3 2.09106 0.00000 -0.00011 0.00006 -0.00005 2.09102 A4 1.91209 0.00001 -0.00000 -0.00001 -0.00001 1.91208 A5 2.26747 -0.00001 0.00009 -0.00008 0.00001 2.26748 A6 1.95083 0.00001 -0.00001 0.00000 -0.00001 1.95082 A7 1.78015 0.00002 -0.00001 0.00003 0.00002 1.78017 A8 1.78527 0.00005 -0.00004 0.00007 0.00003 1.78530 A9 1.86443 0.00001 -0.00006 0.00010 0.00004 1.86447 A10 1.89853 0.00000 0.00009 -0.00002 0.00007 1.89860 A11 1.93315 -0.00001 -0.00002 -0.00007 -0.00009 1.93306 A12 1.92257 0.00001 -0.00000 0.00007 0.00006 1.92263 A13 1.91507 0.00002 0.00010 0.00002 0.00013 1.91520 A14 1.92902 -0.00002 -0.00011 -0.00009 -0.00020 1.92882 A15 1.93826 -0.00001 -0.00006 0.00000 -0.00006 1.93820 A16 1.95776 -0.00000 -0.00003 0.00007 0.00004 1.95780 A17 1.84954 0.00001 0.00012 -0.00002 0.00011 1.84965 A18 1.92969 0.00001 0.00010 -0.00001 0.00009 1.92978 A19 1.90659 -0.00000 -0.00007 -0.00002 -0.00009 1.90650 A20 1.87875 -0.00001 -0.00007 -0.00003 -0.00010 1.87866 A21 1.93253 -0.00002 0.00005 -0.00008 -0.00003 1.93249 A22 1.89981 0.00000 -0.00004 0.00002 -0.00001 1.89979 A23 1.87587 0.00001 -0.00004 0.00004 0.00000 1.87588 A24 1.89762 0.00001 0.00010 0.00004 0.00014 1.89776 A25 1.95745 -0.00001 -0.00011 -0.00003 -0.00015 1.95730 A26 1.89958 0.00000 0.00004 0.00002 0.00006 1.89964 A27 2.14041 0.00001 0.00001 -0.00000 0.00001 2.14042 A28 2.11310 -0.00002 0.00000 -0.00003 -0.00003 2.11308 A29 2.02962 0.00002 -0.00001 0.00003 0.00002 2.02964 A30 1.92643 -0.00001 0.00007 -0.00005 0.00003 1.92646 A31 1.93255 -0.00000 0.00001 -0.00003 -0.00003 1.93252 A32 1.92706 0.00001 0.00001 0.00003 0.00004 1.92710 A33 1.89492 0.00000 -0.00006 0.00001 -0.00005 1.89487 A34 1.89182 0.00000 -0.00000 0.00003 0.00003 1.89185 A35 1.88999 -0.00000 -0.00003 0.00001 -0.00002 1.88997 A36 1.98684 0.00000 0.00000 0.00002 0.00002 1.98686 A37 2.11166 -0.00002 -0.00021 0.00002 -0.00019 2.11147 A38 2.18468 0.00001 0.00021 -0.00004 0.00016 2.18484 A39 2.07735 0.00002 0.00000 0.00004 0.00004 2.07739 A40 2.04526 0.00000 -0.00003 0.00002 -0.00001 2.04525 A41 2.16050 -0.00002 0.00003 -0.00006 -0.00003 2.16047 A42 2.13351 0.00000 -0.00001 0.00002 0.00001 2.13352 A43 2.05720 -0.00001 0.00008 -0.00005 0.00003 2.05723 A44 2.09246 0.00000 -0.00006 0.00003 -0.00003 2.09242 A45 2.00114 -0.00000 -0.00003 0.00002 -0.00000 2.00114 A46 2.08199 -0.00001 -0.00004 0.00000 -0.00003 2.08196 A47 2.20004 0.00002 0.00006 -0.00002 0.00004 2.20008 A48 2.04538 0.00000 -0.00003 0.00003 -0.00000 2.04538 A49 2.11289 -0.00001 -0.00003 -0.00002 -0.00005 2.11284 A50 2.12491 0.00000 0.00006 -0.00001 0.00005 2.12496 A51 2.06634 -0.00000 0.00002 -0.00003 -0.00001 2.06633 A52 2.12214 0.00000 -0.00001 0.00001 -0.00000 2.12214 A53 2.09471 0.00000 -0.00001 0.00002 0.00002 2.09472 A54 1.93137 -0.00003 0.00002 -0.00003 -0.00000 1.93137 A55 2.13616 0.00003 0.00006 0.00004 0.00010 2.13626 A56 2.21560 -0.00000 -0.00008 -0.00001 -0.00010 2.21550 A57 1.92808 -0.00002 0.00006 -0.00006 -0.00000 1.92807 A58 2.10403 0.00002 -0.00004 0.00008 0.00004 2.10407 A59 2.25101 -0.00000 -0.00002 -0.00001 -0.00003 2.25098 A60 2.06817 -0.00001 0.00003 -0.00003 -0.00000 2.06817 A61 2.08401 0.00000 -0.00004 0.00002 -0.00002 2.08399 A62 2.13100 0.00000 0.00001 0.00001 0.00002 2.13103 A63 2.12128 0.00001 0.00007 -0.00004 0.00003 2.12131 A64 2.09207 -0.00001 -0.00003 0.00002 -0.00001 2.09206 A65 2.06984 -0.00001 -0.00004 0.00002 -0.00002 2.06982 A66 2.01565 -0.00005 0.00003 -0.00007 -0.00004 2.01561 A67 2.11537 0.00003 0.00001 0.00004 0.00005 2.11542 A68 2.15213 0.00002 -0.00004 0.00003 -0.00001 2.15212 A69 2.11161 0.00000 0.00000 0.00000 0.00001 2.11161 A70 2.09760 -0.00001 -0.00001 -0.00001 -0.00002 2.09758 A71 2.07398 0.00000 0.00001 0.00000 0.00001 2.07399 A72 2.11124 -0.00000 0.00004 -0.00004 0.00000 2.11124 A73 2.07339 -0.00001 -0.00003 0.00002 -0.00001 2.07338 A74 2.09855 0.00001 -0.00002 0.00002 0.00001 2.09856 A75 2.09257 0.00002 0.00003 0.00000 0.00003 2.09261 A76 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A77 2.09062 -0.00002 -0.00003 -0.00000 -0.00004 2.09059 A78 2.09270 0.00002 -0.00000 0.00003 0.00003 2.09273 A79 2.10070 -0.00001 0.00002 -0.00003 -0.00001 2.10069 A80 2.08979 -0.00001 -0.00002 -0.00000 -0.00002 2.08977 A81 2.08841 -0.00003 -0.00004 -0.00001 -0.00005 2.08836 A82 2.09701 0.00001 0.00003 0.00000 0.00003 2.09704 A83 2.09776 0.00001 0.00001 0.00001 0.00002 2.09778 A84 3.14202 0.00001 -0.00044 0.00036 -0.00008 3.14193 A85 3.14140 0.00005 0.00056 0.00018 0.00074 3.14214 D1 0.00818 -0.00001 0.00004 -0.00032 -0.00028 0.00790 D2 -3.12939 -0.00000 0.00019 -0.00022 -0.00004 -3.12943 D3 -0.00668 0.00001 -0.00006 0.00033 0.00027 -0.00640 D4 -3.13673 0.00000 0.00016 0.00007 0.00023 -3.13650 D5 -2.87948 0.00000 0.00117 -0.00034 0.00083 -2.87865 D6 -0.80459 0.00001 0.00118 -0.00022 0.00096 -0.80363 D7 1.31884 -0.00001 0.00109 -0.00039 0.00071 1.31954 D8 3.00425 -0.00000 -0.00021 0.00008 -0.00013 3.00412 D9 0.01591 0.00000 -0.00010 0.00027 0.00017 0.01607 D10 -1.03758 -0.00000 -0.00030 0.00029 -0.00001 -1.03759 D11 1.04748 0.00001 -0.00017 0.00030 0.00013 1.04761 D12 3.10217 0.00001 -0.00016 0.00035 0.00019 3.10236 D13 1.91535 -0.00001 -0.00044 0.00006 -0.00037 1.91498 D14 -2.28278 0.00000 -0.00031 0.00007 -0.00023 -2.28301 D15 -0.22809 0.00001 -0.00030 0.00013 -0.00017 -0.22826 D16 -0.02271 -0.00000 0.00008 -0.00021 -0.00012 -0.02283 D17 3.12899 -0.00000 0.00035 -0.00033 0.00002 3.12902 D18 -2.99074 0.00000 0.00022 -0.00001 0.00022 -2.99052 D19 0.16096 -0.00000 0.00049 -0.00013 0.00036 0.16133 D20 -0.00718 0.00001 -0.00000 0.00020 0.00020 -0.00698 D21 3.13020 0.00000 -0.00016 0.00011 -0.00006 3.13015 D22 0.00188 -0.00000 -0.00005 0.00006 0.00002 0.00190 D23 3.13979 -0.00000 -0.00010 -0.00005 -0.00015 3.13964 D24 -0.00460 -0.00000 0.00010 -0.00026 -0.00016 -0.00476 D25 3.12835 -0.00000 0.00005 -0.00012 -0.00006 3.12829 D26 0.01830 0.00000 -0.00002 0.00004 0.00002 0.01832 D27 -3.13397 0.00000 -0.00031 0.00017 -0.00013 -3.13410 D28 -0.00835 0.00000 -0.00005 0.00014 0.00009 -0.00826 D29 -3.14110 0.00000 -0.00001 -0.00000 -0.00001 -3.14111 D30 -0.95052 0.00000 0.00030 0.00005 0.00035 -0.95017 D31 1.21863 0.00001 0.00036 0.00009 0.00046 1.21908 D32 -3.01905 0.00001 0.00035 0.00008 0.00042 -3.01863 D33 -3.00971 -0.00001 0.00022 -0.00002 0.00021 -3.00950 D34 -0.84056 -0.00000 0.00029 0.00002 0.00031 -0.84025 D35 1.20494 -0.00001 0.00027 0.00001 0.00028 1.20522 D36 1.14600 -0.00000 0.00029 0.00004 0.00033 1.14633 D37 -2.96804 0.00001 0.00036 0.00008 0.00044 -2.96760 D38 -0.92253 0.00000 0.00034 0.00007 0.00041 -0.92212 D39 1.28214 -0.00001 -0.00035 -0.00012 -0.00047 1.28167 D40 -0.80423 -0.00001 -0.00040 -0.00012 -0.00052 -0.80475 D41 -2.90572 -0.00002 -0.00045 -0.00015 -0.00059 -2.90631 D42 -2.96299 0.00000 -0.00038 0.00003 -0.00035 -2.96334 D43 1.23382 0.00000 -0.00042 0.00002 -0.00040 1.23342 D44 -0.86766 -0.00000 -0.00047 -0.00000 -0.00047 -0.86814 D45 -0.84380 0.00001 -0.00032 0.00004 -0.00028 -0.84408 D46 -2.93017 0.00001 -0.00037 0.00004 -0.00033 -2.93051 D47 1.25152 0.00001 -0.00041 0.00001 -0.00040 1.25112 D48 -3.05448 0.00001 -0.00017 -0.00005 -0.00021 -3.05470 D49 0.07681 0.00000 -0.00052 -0.00011 -0.00063 0.07618 D50 1.17454 0.00000 -0.00014 -0.00014 -0.00028 1.17426 D51 -1.97735 -0.00001 -0.00049 -0.00021 -0.00070 -1.97805 D52 -0.94908 -0.00001 -0.00013 -0.00018 -0.00031 -0.94939 D53 2.18222 -0.00001 -0.00049 -0.00025 -0.00073 2.18149 D54 1.11652 -0.00000 0.00037 0.00003 0.00041 1.11692 D55 -0.98227 0.00000 0.00040 0.00008 0.00048 -0.98180 D56 -3.07530 -0.00000 0.00043 0.00006 0.00049 -3.07481 D57 -1.06847 -0.00000 0.00038 -0.00005 0.00033 -1.06814 D58 3.11593 0.00000 0.00041 -0.00001 0.00040 3.11633 D59 1.02290 -0.00000 0.00043 -0.00002 0.00041 1.02331 D60 -3.13289 0.00000 0.00045 0.00000 0.00045 -3.13243 D61 1.05151 0.00001 0.00047 0.00004 0.00052 1.05203 D62 -1.04152 0.00000 0.00050 0.00003 0.00053 -1.04099 D63 1.77851 0.00001 0.00144 -0.00005 0.00139 1.77990 D64 -1.35859 0.00001 0.00161 0.00005 0.00167 -1.35692 D65 -2.33078 0.00000 0.00142 -0.00000 0.00142 -2.32936 D66 0.81531 0.00001 0.00159 0.00010 0.00169 0.81700 D67 -0.24945 -0.00000 0.00135 -0.00005 0.00130 -0.24815 D68 2.89664 0.00000 0.00152 0.00006 0.00157 2.89821 D69 0.00044 -0.00001 -0.00016 -0.00015 -0.00031 0.00013 D70 3.12869 -0.00001 -0.00018 -0.00013 -0.00032 3.12838 D71 -3.13132 -0.00000 0.00018 -0.00009 0.00009 -3.13122 D72 -0.00306 -0.00000 0.00015 -0.00007 0.00009 -0.00298 D73 -3.13131 0.00000 0.00026 0.00007 0.00033 -3.13099 D74 0.01626 0.00001 0.00026 0.00009 0.00036 0.01662 D75 0.00061 -0.00000 -0.00007 0.00000 -0.00007 0.00054 D76 -3.13500 -0.00000 -0.00007 0.00003 -0.00004 -3.13504 D77 3.13218 0.00000 -0.00015 0.00008 -0.00007 3.13211 D78 -0.00721 0.00000 -0.00008 0.00003 -0.00004 -0.00725 D79 0.00369 0.00000 -0.00013 0.00007 -0.00006 0.00363 D80 -3.13569 -0.00000 -0.00005 0.00001 -0.00004 -3.13573 D81 0.00100 0.00000 -0.00002 0.00006 0.00004 0.00104 D82 -3.14033 -0.00000 -0.00001 -0.00001 -0.00002 -3.14035 D83 3.13650 0.00000 -0.00003 0.00003 0.00000 3.13650 D84 -0.00483 -0.00000 -0.00002 -0.00004 -0.00005 -0.00488 D85 0.00431 -0.00000 0.00008 -0.00030 -0.00023 0.00408 D86 3.13311 -0.00000 -0.00017 -0.00000 -0.00017 3.13294 D87 -3.13331 -0.00000 0.00013 -0.00018 -0.00005 -3.13336 D88 -0.00450 0.00000 -0.00011 0.00012 0.00000 -0.00450 D89 3.13769 -0.00000 -0.00090 -0.00002 -0.00092 3.13677 D90 -0.00427 -0.00000 -0.00092 -0.00003 -0.00094 -0.00521 D91 -0.00805 -0.00000 -0.00096 -0.00015 -0.00110 -0.00916 D92 3.13318 -0.00000 -0.00098 -0.00015 -0.00113 3.13205 D93 3.14111 0.00000 0.00001 0.00004 0.00005 3.14115 D94 -0.00189 0.00000 0.00002 0.00000 0.00002 -0.00186 D95 -0.00271 0.00000 -0.00007 0.00009 0.00002 -0.00269 D96 3.13748 0.00000 -0.00006 0.00006 -0.00000 3.13748 D97 3.13984 -0.00000 0.00007 -0.00010 -0.00004 3.13980 D98 -0.00035 -0.00000 0.00006 -0.00007 -0.00001 -0.00036 D99 -0.00201 -0.00000 0.00005 -0.00003 0.00002 -0.00200 D100 3.14099 0.00000 0.00004 0.00000 0.00004 3.14103 D101 3.13982 -0.00000 -0.00009 -0.00001 -0.00010 3.13972 D102 -0.00212 -0.00000 -0.00015 0.00000 -0.00015 -0.00227 D103 -0.00141 -0.00000 -0.00007 -0.00000 -0.00007 -0.00149 D104 3.13983 -0.00000 -0.00013 0.00001 -0.00013 3.13970 D105 -3.13952 0.00000 0.00007 0.00002 0.00009 -3.13943 D106 0.00211 0.00000 0.00006 0.00002 0.00008 0.00219 D107 0.00172 0.00000 0.00005 0.00001 0.00007 0.00178 D108 -3.13984 0.00000 0.00004 0.00002 0.00006 -3.13978 D109 0.00011 0.00000 0.00004 0.00000 0.00004 0.00015 D110 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14114 0.00000 0.00010 -0.00001 0.00010 -3.14105 D112 0.00060 -0.00000 0.00006 -0.00001 0.00005 0.00065 D113 -0.00071 -0.00000 -0.00001 -0.00002 -0.00003 -0.00074 D114 3.14080 -0.00000 -0.00001 -0.00001 -0.00002 3.14077 D115 3.14084 -0.00000 0.00000 -0.00002 -0.00002 3.14082 D116 -0.00084 -0.00000 0.00000 -0.00002 -0.00002 -0.00085 D117 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D118 -3.14056 -0.00000 -0.00001 -0.00002 -0.00003 -3.14059 D119 -3.14082 -0.00000 0.00005 -0.00000 0.00005 -3.14077 D120 0.00089 -0.00000 0.00003 -0.00002 0.00002 0.00090 D121 -0.00063 0.00000 -0.00002 0.00001 -0.00001 -0.00063 D122 3.14085 0.00000 -0.00001 0.00003 0.00002 3.14088 D123 3.14105 0.00000 -0.00002 0.00001 -0.00001 3.14104 D124 -0.00065 0.00000 -0.00000 0.00002 0.00002 -0.00063 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.007257 0.000006 NO RMS Displacement 0.001684 0.000004 NO Predicted change in Energy=-1.395344D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761393 -1.455565 2.590814 2 9 0 -3.561746 -1.044318 1.720038 3 9 0 -6.947737 -0.993845 -1.521124 4 8 0 -0.807760 0.397647 -1.195240 5 7 0 -2.256245 1.997026 0.866587 6 7 0 1.600605 -1.023677 0.196476 7 7 0 -2.030255 2.790702 -0.215775 8 7 0 -3.938062 3.410150 0.845777 9 7 0 8.793666 0.588164 -1.735516 10 6 0 -1.523762 -0.145761 -0.106153 11 6 0 -0.842372 -1.501129 0.250441 12 6 0 -1.427427 0.829768 1.089311 13 6 0 -2.985892 -0.386708 -0.484822 14 6 0 -0.759855 -2.410655 -0.970655 15 6 0 0.517100 -1.309313 0.858120 16 6 0 -3.939384 -0.822928 0.435427 17 6 0 -3.439237 -0.164606 -1.787058 18 6 0 2.689930 -0.895177 1.030535 19 6 0 -5.271921 -1.034139 0.122267 20 6 0 -4.765866 -0.363898 -2.155165 21 6 0 -3.399628 2.371965 1.469181 22 6 0 2.417685 -1.093064 2.365448 23 6 0 -5.660532 -0.796727 -1.188219 24 6 0 3.998117 -0.576608 0.456001 25 6 0 -3.068146 3.617958 -0.172947 26 6 0 5.138612 -0.429194 1.262450 27 6 0 4.130858 -0.412217 -0.932042 28 6 0 6.369839 -0.130175 0.707035 29 6 0 5.357730 -0.113191 -1.499909 30 6 0 6.490424 0.030349 -0.683424 31 6 0 7.754863 0.336846 -1.260760 32 1 0 -1.481283 -1.970011 1.007333 33 1 0 -0.387404 1.150387 1.198146 34 1 0 -1.753680 0.369604 2.022786 35 1 0 -0.119643 -1.965252 -1.733538 36 1 0 -1.751826 -2.572691 -1.400006 37 1 0 -0.342983 -3.381739 -0.694900 38 1 0 -1.066512 1.334117 -1.263741 39 1 0 -2.717776 0.169162 -2.525160 40 1 0 -5.976116 -1.368466 0.873721 41 1 0 -5.105973 -0.189347 -3.169171 42 1 0 -3.783153 1.870756 2.347293 43 1 0 3.091778 -1.056208 3.209354 44 1 0 -3.188943 4.403375 -0.905809 45 1 0 5.065098 -0.548987 2.338819 46 1 0 3.252060 -0.523617 -1.557689 47 1 0 7.243696 -0.018947 1.340043 48 1 0 5.449259 0.011002 -2.573803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429098 0.000000 3 F 8.749394 4.687495 0.000000 4 O 4.497871 4.261754 6.304106 0.000000 5 N 4.898927 3.417965 6.054467 2.984501 0.000000 6 N 2.573647 5.382522 8.719242 3.123661 4.944592 7 N 5.805259 4.560725 6.341006 2.860167 1.361065 8 N 6.986073 4.555022 5.835712 4.799970 2.196784 9 N 9.349404 12.932983 15.822151 9.618502 11.439246 10 C 3.769769 2.880236 5.669294 1.412112 2.464608 11 C 2.837514 3.124642 6.377402 2.386743 3.823056 12 C 3.502599 2.909524 6.372892 2.406218 1.448805 13 C 4.964286 2.371807 4.139898 2.421603 2.835644 14 C 3.988791 4.117924 6.371832 2.817675 5.004227 15 C 1.755932 4.177333 7.841180 2.980814 4.315482 16 C 5.209917 1.357148 3.592699 3.735765 3.312249 17 C 6.203034 3.617820 3.614959 2.755185 3.621319 18 C 2.543179 6.291352 9.970221 4.342730 5.732047 19 C 6.532397 2.340443 2.347491 4.869760 4.340078 20 C 7.366590 4.114617 2.357839 4.143429 4.582918 21 C 5.763866 3.429315 5.732336 4.208901 1.345743 22 C 1.710409 6.014360 10.140336 5.030330 5.800075 23 C 7.480394 3.595019 1.344089 4.997597 4.859677 24 C 3.975723 7.679067 11.130805 5.174189 6.775634 25 C 6.931406 5.056071 6.175560 4.065074 2.089793 26 C 4.688074 8.734071 12.415593 6.487161 7.792763 27 C 4.985216 8.161448 11.109480 5.011497 7.059362 28 C 6.062998 10.024879 13.530278 7.444137 8.885930 29 C 6.297801 9.528489 12.336957 6.194115 8.247784 30 C 6.763902 10.391230 13.503143 7.325323 9.098053 31 C 8.182663 11.783819 14.764991 8.563090 10.368417 32 H 2.793146 2.386039 6.101484 3.303145 4.044473 33 H 3.170213 3.894296 7.418229 2.543937 2.078291 34 H 3.159033 2.315153 6.434012 3.354287 2.058609 35 H 4.442525 4.962195 6.900117 2.519239 5.198593 36 H 4.846740 3.917449 5.431842 3.123476 5.125836 37 H 3.965565 4.653590 7.071595 3.840589 5.918609 38 H 5.097172 4.559176 6.330439 0.973972 2.528479 39 H 6.396683 4.495167 4.500360 2.338600 3.880469 40 H 6.953419 2.578858 2.611449 5.840519 5.016377 41 H 8.319058 5.198075 2.599110 4.766088 5.402640 42 H 5.637075 2.990005 5.760658 4.855157 2.130700 43 H 2.443925 6.818180 11.098340 6.059748 6.588790 44 H 7.884079 6.058994 6.605841 4.669010 3.130787 45 H 4.405367 8.663180 12.625580 6.919260 7.889976 46 H 4.927680 7.579088 10.210696 4.178785 6.524736 47 H 6.756371 10.860633 14.509771 8.451459 9.723024 48 H 7.127424 10.037379 12.482122 6.418740 8.669219 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124412 2.269435 0.000000 9 N 7.620416 11.149800 13.293742 0.000000 10 C 3.259446 2.981839 4.402217 10.471045 0.000000 11 C 2.489781 4.477526 5.835956 10.057952 1.558356 12 C 3.660792 2.431442 3.608457 10.607015 1.545986 13 C 4.680369 3.328898 4.134399 11.885814 1.529467 14 C 2.976185 5.407206 6.876205 10.042295 2.541783 15 C 1.301286 4.944935 6.490142 8.878564 2.539447 16 C 5.548773 4.138497 4.252920 12.993642 2.566534 17 C 5.483833 3.631530 4.467608 12.256151 2.548498 18 C 1.377967 6.117118 7.905710 6.863449 4.428192 19 C 6.872935 5.025145 4.696206 14.280194 3.858767 20 C 6.818906 4.603944 4.892274 13.599390 3.841519 21 C 6.176770 2.211243 1.325281 12.732966 3.512762 22 C 2.318809 6.444418 7.936237 7.765151 4.747758 23 C 7.395472 5.195595 4.980146 14.530702 4.325216 24 C 2.452608 6.937675 8.889831 5.399697 5.567117 25 C 6.593822 1.327932 1.355632 12.341955 4.068804 26 C 3.742620 7.996595 9.864086 4.835517 6.807396 27 C 2.837184 6.980762 9.103768 4.836126 5.720823 28 C 4.878996 8.941178 10.899815 3.515253 7.935392 29 C 4.221693 8.041388 10.214104 3.514692 7.021293 30 C 5.078929 8.968847 11.068642 2.592871 8.036879 31 C 6.469114 10.142087 12.272212 1.169472 9.362633 32 H 3.324316 4.945882 5.916755 10.938101 2.137649 33 H 3.111604 2.718228 4.223489 9.654767 2.161598 34 H 4.065448 3.308982 3.924512 11.199067 2.202463 35 H 2.751503 5.345385 7.080123 9.271840 2.816111 36 H 4.023307 5.499629 6.754077 11.014126 2.759721 37 H 3.183166 6.416812 7.837604 10.016055 3.494627 38 H 3.847719 2.036829 4.123806 9.899603 1.933682 39 H 5.242002 3.560676 4.832837 11.546099 2.715960 40 H 7.614739 5.835709 5.195153 15.125574 4.720024 41 H 7.549959 5.202238 5.517264 13.994994 4.713408 42 H 6.479862 3.238559 2.155986 13.284982 3.897510 43 H 3.361858 7.263983 8.657569 7.724456 5.755407 44 H 7.321727 2.102241 2.148425 12.602664 4.909879 45 H 4.100936 8.247637 9.947906 5.638753 7.039429 46 H 2.460580 6.378738 8.541020 5.654827 5.005817 47 H 5.844801 9.814320 11.706183 3.497149 8.886838 48 H 4.853570 8.320466 10.553176 3.495840 7.398438 11 12 13 14 15 11 C 0.000000 12 C 2.545402 0.000000 13 C 2.525317 2.527157 0.000000 14 C 1.524836 3.897365 3.047562 0.000000 15 C 1.501409 2.900052 3.863372 2.487566 0.000000 16 C 3.175793 3.077157 1.395096 3.821956 4.502831 17 C 3.561096 3.648240 1.396663 3.590312 4.894887 18 C 3.667816 4.464473 5.896592 4.266432 2.218654 19 C 4.455941 4.380577 2.452275 4.842315 5.842085 20 C 4.740679 4.805895 2.441080 4.651924 6.154951 21 C 4.798514 2.532241 3.405816 5.982863 5.409802 22 C 3.907396 4.484496 6.149929 4.791909 2.435370 23 C 5.077460 5.074624 2.795816 5.164178 6.527893 24 C 4.932274 5.640524 7.049651 5.295032 3.579949 25 C 5.598069 3.472644 4.017634 6.504516 6.180217 26 C 6.159982 6.687888 8.310375 6.610965 4.721914 27 C 5.226567 6.043420 7.130833 5.283400 4.131429 28 C 7.355540 7.865430 9.434830 7.671230 5.972248 29 C 6.590248 7.323359 8.409592 6.556165 5.515679 30 C 7.549001 8.153161 9.487567 7.655556 6.312816 31 C 8.920444 9.491062 10.793026 8.951723 7.719113 32 H 1.095876 2.801497 2.645226 2.151061 2.110053 33 H 2.852311 1.093750 3.456469 4.186101 2.642701 34 H 2.733373 1.090673 2.894556 4.204547 3.054775 35 H 2.161925 4.182214 3.502353 1.090983 2.748161 36 H 2.167794 4.228317 2.671891 1.092980 3.441407 37 H 2.163274 4.700662 3.999914 1.092167 2.728839 38 H 3.222051 2.433409 2.692949 3.768721 3.741369 39 H 3.743124 3.894329 2.131632 3.592408 4.908858 40 H 5.173143 5.056608 3.427963 5.630032 6.493504 41 H 5.620749 5.718825 3.426285 5.353170 7.006593 42 H 4.941112 2.866290 3.708456 6.203192 5.551815 43 H 4.942737 5.336170 7.143755 5.843122 3.495902 44 H 6.458055 4.455794 4.812832 7.234340 7.034273 45 H 6.337673 6.753897 8.533330 6.953309 4.843021 46 H 4.581401 5.543993 6.331021 4.472246 3.732755 47 H 8.292683 8.716167 10.397589 8.666973 6.866177 48 H 7.060277 7.834385 8.699068 6.854750 6.152034 16 17 18 19 20 16 C 0.000000 17 C 2.371281 0.000000 18 C 6.656363 6.785223 0.000000 19 C 1.385039 2.785738 8.014694 0.000000 20 C 2.757707 1.391101 8.125258 2.427346 0.000000 21 C 3.401077 4.127814 6.924546 4.113539 4.742092 22 C 6.649081 7.239398 1.376688 8.010329 8.518863 23 C 2.366277 2.385862 8.640763 1.387356 1.386634 24 C 7.941348 7.779158 1.463875 9.287320 9.147176 25 C 4.566251 4.129268 7.414324 5.156141 4.760948 26 C 9.124090 9.107634 2.503392 10.490242 10.477740 27 C 8.195575 7.622250 2.482183 9.482120 8.980537 28 C 10.336041 10.121248 3.772481 11.691436 11.500032 29 C 9.522898 8.801803 3.759230 10.792084 10.147877 30 C 10.524296 9.992706 4.270598 11.837864 11.358939 31 C 11.873396 11.217679 5.693985 13.171539 12.572177 32 H 2.772208 3.860271 4.307531 4.003515 4.834198 33 H 4.134280 4.467027 3.698975 5.457854 5.719150 34 H 2.952819 4.200166 4.725452 4.237982 5.202553 35 H 4.538693 3.776890 4.083975 5.554903 4.932493 36 H 3.349014 2.965812 5.333927 4.132254 3.812278 37 H 4.556233 4.596689 4.284702 5.520273 5.549922 38 H 3.974092 2.854795 4.933996 5.021465 4.166906 39 H 3.352856 1.084759 6.558892 3.870459 2.148423 40 H 2.153600 3.868433 8.680377 1.082751 3.412918 41 H 3.841287 2.165377 8.883233 3.402172 1.083674 42 H 3.306898 4.621020 7.161357 3.950391 5.121672 43 H 7.562164 8.271230 2.221411 8.915271 9.539388 44 H 5.447597 4.658937 8.147713 5.912892 5.174405 45 H 9.207532 9.460144 2.733657 10.583121 10.811013 46 H 7.468532 6.704846 2.674500 8.702938 8.041742 47 H 11.248377 11.132162 4.647619 12.615636 12.512595 48 H 9.894318 8.924975 4.628856 11.104270 10.230571 21 22 23 24 25 21 C 0.000000 22 C 6.830143 0.000000 23 C 4.713181 8.830287 0.000000 24 C 8.027904 2.531893 9.800072 0.000000 25 C 2.087813 7.663649 5.219262 8.241482 0.000000 26 C 8.988369 3.010112 11.079819 1.404571 9.262326 27 C 8.380080 3.777824 9.802285 1.404033 8.285179 28 C 10.113557 4.392836 12.196971 2.426394 10.193057 29 C 9.575114 4.954291 11.043844 2.426703 9.310085 30 C 10.388936 5.210075 12.189529 2.806828 10.222416 31 C 11.662630 6.609046 13.463398 4.230225 11.361626 32 H 4.769288 4.220837 4.864480 5.680613 5.927613 33 H 3.261779 3.776797 6.106707 4.771382 3.892965 34 H 2.650486 4.433633 5.189834 6.036000 4.135320 35 H 6.310876 4.899024 5.688961 4.866041 6.503949 36 H 5.949547 5.809713 4.298475 6.363250 6.446900 37 H 6.865234 4.714345 5.933126 5.295137 7.529589 38 H 3.740243 5.585862 5.064703 5.679688 3.226809 39 H 4.612160 7.203070 3.373450 7.385574 4.189255 40 H 4.580796 8.529771 2.162886 10.014333 5.866535 41 H 5.566528 9.383717 2.144905 9.806951 5.256013 42 H 1.081380 6.872769 4.810391 8.373454 3.148898 43 H 7.544463 1.080711 9.798414 2.938098 8.439932 44 H 3.132345 8.505659 5.764509 8.849214 1.080998 45 H 8.996656 2.702874 11.293384 2.164305 9.477450 46 H 7.860743 4.051106 8.924427 2.148105 7.682132 47 H 10.909330 5.049313 13.172553 3.409736 11.038582 48 H 10.011127 5.899628 11.224961 3.410398 9.556172 26 27 28 29 30 26 C 0.000000 27 C 2.414881 0.000000 28 C 1.383407 2.789114 0.000000 29 C 2.788995 1.384596 2.428014 0.000000 30 C 2.413503 2.413551 1.404879 1.403655 0.000000 31 C 3.714589 3.715180 2.451248 2.450708 1.423398 32 H 6.801634 6.138731 8.069405 7.517057 8.390960 33 H 5.747701 5.233940 6.895024 6.471685 7.217985 34 H 6.979963 6.630990 8.244545 7.950762 8.683542 35 H 6.243770 4.595766 7.171979 5.786737 6.984135 36 H 7.691645 6.284315 8.738819 7.523624 8.673177 37 H 6.526609 5.374900 7.589471 6.620391 7.637927 38 H 6.927805 5.492938 7.831183 6.589490 7.690505 39 H 8.742245 7.055481 9.649944 8.145223 9.391603 40 H 11.161117 10.311455 12.409019 11.647571 12.641045 41 H 11.164601 9.506496 12.112916 10.596288 11.861856 42 H 9.277098 8.865527 10.477471 10.113988 10.868244 43 H 2.893634 4.318052 4.226680 5.310459 5.280636 44 H 9.869308 8.761854 10.701618 9.684934 10.623697 45 H 1.085507 3.404416 2.130838 3.874453 3.391333 46 H 3.394286 1.084495 3.873540 2.146074 3.399738 47 H 2.146090 3.873861 1.084757 3.410436 2.159692 48 H 3.873901 2.147714 3.410469 1.084919 2.158224 31 32 33 34 35 31 C 0.000000 32 H 9.786329 0.000000 33 H 8.544272 3.312078 0.000000 34 H 10.059579 2.564984 1.776615 0.000000 35 H 8.217726 3.060468 4.286453 4.715039 0.000000 36 H 9.942934 2.496337 4.740607 4.513603 1.773203 37 H 8.928784 2.487228 4.911799 4.842361 1.770617 38 H 8.877568 4.030767 2.560436 3.493386 3.464551 39 H 10.550023 4.310857 4.500716 4.653329 3.454372 40 H 14.000139 4.536875 6.138695 4.708525 6.438341 41 H 13.012302 5.809676 6.567590 6.205378 5.484375 42 H 12.185923 4.673926 3.656580 2.545098 6.692492 43 H 6.608092 5.157211 4.584619 5.188386 5.964207 44 H 11.680305 6.869953 4.780918 5.187288 7.117945 45 H 4.580011 6.829881 5.823984 6.887628 6.743252 46 H 4.593887 5.574579 4.862368 6.218929 3.671187 47 H 2.674333 8.946654 7.721475 9.031605 8.213024 48 H 2.673212 8.048687 7.042190 8.552167 5.968609 36 37 38 39 40 36 H 0.000000 37 H 1.771037 0.000000 38 H 3.968801 4.804829 0.000000 39 H 3.117177 4.647408 2.382219 0.000000 40 H 4.946172 6.184338 5.998076 4.953128 0.000000 41 H 4.478904 6.244955 4.718988 2.499353 4.300284 42 H 6.157334 6.976992 4.550569 5.269843 4.180080 43 H 6.856123 5.696391 6.558477 8.254520 9.369066 44 H 7.139680 8.291681 3.748755 4.557724 6.652008 45 H 8.033969 6.817278 7.356710 9.205822 11.168101 46 H 5.409478 4.673072 4.710377 6.087273 9.580437 47 H 9.744173 8.544417 8.813061 10.686726 13.296695 48 H 7.740084 6.970727 6.776590 8.168711 12.013641 41 42 43 44 45 41 H 0.000000 42 H 6.035333 0.000000 43 H 10.423059 7.521632 0.000000 44 H 5.467257 4.165322 9.283807 0.000000 45 H 11.572294 9.173155 2.215648 10.157888 0.000000 46 H 8.518529 8.395006 4.799380 8.135522 4.297735 47 H 13.148246 11.232851 4.669974 11.551655 2.454544 48 H 10.573908 10.626067 6.335737 9.833294 4.959337 46 47 48 46 H 0.000000 47 H 4.958296 0.000000 48 H 2.479110 4.305704 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): 0.2935649 0.0605676 0.0594236 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 3101.9704035610 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= 0.000062 -0.000066 0.000049 Rot= 1.000000 -0.000060 -0.000002 -0.000005 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 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3028 810. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942758 A.U. after 7 cycles NFock= 7 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 -0.000025741 -0.000015719 -0.000039646 2 9 -0.000003085 -0.000006647 -0.000006554 3 9 0.000001917 0.000003528 0.000003645 4 8 -0.000003324 0.000006977 -0.000004829 5 7 -0.000025010 -0.000005882 0.000014546 6 7 0.000006509 0.000000374 0.000018442 7 7 -0.000005318 0.000023809 0.000004103 8 7 0.000043234 -0.000021208 -0.000005101 9 7 -0.000027076 -0.000003162 0.000007495 10 6 0.000026319 -0.000025924 0.000007954 11 6 -0.000005143 0.000028793 -0.000016695 12 6 0.000003976 0.000010814 0.000000620 13 6 -0.000016487 0.000007539 -0.000045970 14 6 0.000006143 -0.000014180 -0.000014737 15 6 0.000008089 0.000006129 0.000033787 16 6 -0.000004786 -0.000007970 0.000027112 17 6 0.000015599 0.000002389 0.000027064 18 6 -0.000024458 -0.000007511 -0.000011547 19 6 0.000007952 0.000005806 -0.000004067 20 6 -0.000020984 -0.000006669 0.000005028 21 6 0.000023448 -0.000017372 0.000025416 22 6 0.000019933 0.000005593 0.000013058 23 6 0.000003926 0.000006025 -0.000023778 24 6 0.000016661 -0.000002128 -0.000000812 25 6 -0.000021900 0.000017611 -0.000018677 26 6 0.000004587 0.000003331 -0.000018560 27 6 -0.000004533 0.000000376 -0.000012072 28 6 -0.000026487 -0.000005772 -0.000003527 29 6 0.000002256 0.000000981 0.000035630 30 6 -0.000003520 0.000001378 -0.000013686 31 6 0.000043691 0.000012749 -0.000000888 32 1 -0.000005378 -0.000007607 0.000007096 33 1 0.000003625 -0.000001866 0.000008722 34 1 -0.000009407 -0.000008020 -0.000003017 35 1 -0.000003224 0.000006376 0.000005080 36 1 -0.000002950 0.000002653 -0.000005366 37 1 -0.000000481 -0.000000413 -0.000006649 38 1 -0.000006084 0.000002162 -0.000002271 39 1 0.000009475 0.000004506 0.000002882 40 1 -0.000001409 -0.000003071 -0.000003727 41 1 0.000000794 0.000005380 0.000000502 42 1 -0.000011386 -0.000010433 0.000006680 43 1 0.000004886 -0.000002162 -0.000004252 44 1 0.000000058 0.000006367 0.000001395 45 1 -0.000003112 -0.000004666 0.000008903 46 1 -0.000001711 0.000002719 0.000004594 47 1 0.000006797 -0.000000688 0.000001229 48 1 0.000003119 0.000004704 -0.000004559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045970 RMS 0.000013975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037089 RMS 0.000007899 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= -1.23D-07 DEPred=-1.40D-07 R= 8.83D-01 Trust test= 8.83D-01 RLast= 5.37D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00095 0.00243 0.00470 0.00507 0.00717 Eigenvalues --- 0.00983 0.01033 0.01300 0.01494 0.01575 Eigenvalues --- 0.01726 0.01797 0.01806 0.01997 0.02032 Eigenvalues --- 0.02042 0.02115 0.02122 0.02129 0.02149 Eigenvalues --- 0.02171 0.02172 0.02189 0.02207 0.02213 Eigenvalues --- 0.02232 0.02238 0.02257 0.02261 0.02272 Eigenvalues --- 0.02356 0.02457 0.02499 0.02553 0.02786 Eigenvalues --- 0.02889 0.03881 0.04889 0.04992 0.05201 Eigenvalues --- 0.05437 0.05638 0.05672 0.05832 0.05982 Eigenvalues --- 0.07010 0.07536 0.08592 0.09310 0.12591 Eigenvalues --- 0.15067 0.15821 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16017 0.16030 0.16105 0.16208 0.16988 Eigenvalues --- 0.17230 0.19034 0.19449 0.22014 0.22329 Eigenvalues --- 0.22601 0.22929 0.23250 0.23613 0.23999 Eigenvalues --- 0.24129 0.24275 0.24542 0.24884 0.24992 Eigenvalues --- 0.25014 0.25096 0.25662 0.26058 0.26993 Eigenvalues --- 0.27663 0.28258 0.29174 0.29984 0.30345 Eigenvalues --- 0.31851 0.32595 0.33275 0.33848 0.34347 Eigenvalues --- 0.34387 0.34518 0.34588 0.34883 0.35261 Eigenvalues --- 0.35317 0.35377 0.35400 0.35496 0.35568 Eigenvalues --- 0.35653 0.35796 0.35890 0.36017 0.36370 Eigenvalues --- 0.37005 0.39226 0.41438 0.41926 0.42244 Eigenvalues --- 0.42926 0.43150 0.44669 0.45164 0.46006 Eigenvalues --- 0.46650 0.46855 0.47059 0.47186 0.47548 Eigenvalues --- 0.47734 0.48179 0.48863 0.50517 0.52070 Eigenvalues --- 0.52385 0.52883 0.54436 0.55731 0.59539 Eigenvalues --- 0.61553 0.64337 1.22398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.22235272D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87649 0.35474 0.05033 -0.53772 0.25616 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061698 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31823 -0.00003 -0.00005 -0.00007 -0.00012 3.31812 R2 3.23220 0.00002 0.00001 0.00005 0.00005 3.23226 R3 2.56464 -0.00000 -0.00002 -0.00001 -0.00002 2.56462 R4 2.53996 -0.00000 0.00004 -0.00002 0.00002 2.53998 R5 2.66850 0.00000 0.00002 -0.00001 0.00001 2.66852 R6 1.84054 0.00000 0.00001 -0.00001 0.00000 1.84054 R7 2.57204 0.00003 0.00001 0.00004 0.00005 2.57209 R8 2.73784 -0.00000 0.00005 -0.00003 0.00001 2.73786 R9 2.54308 -0.00003 -0.00004 -0.00001 -0.00005 2.54303 R10 2.45907 -0.00001 -0.00001 0.00001 -0.00000 2.45907 R11 2.60398 -0.00002 -0.00002 -0.00002 -0.00004 2.60395 R12 2.50943 -0.00000 -0.00001 0.00001 -0.00000 2.50943 R13 2.50442 0.00000 0.00000 0.00001 0.00001 2.50442 R14 2.56177 -0.00001 -0.00001 -0.00000 -0.00001 2.56176 R15 2.20998 -0.00003 -0.00002 -0.00000 -0.00002 2.20996 R16 2.94487 -0.00002 -0.00007 -0.00000 -0.00007 2.94479 R17 2.92149 0.00001 0.00001 -0.00001 -0.00000 2.92149 R18 2.89027 0.00001 -0.00000 0.00002 0.00002 2.89029 R19 2.88152 0.00001 0.00000 0.00002 0.00003 2.88155 R20 2.83725 0.00001 -0.00001 0.00002 0.00001 2.83726 R21 2.07090 0.00001 0.00002 0.00000 0.00002 2.07093 R22 2.06689 0.00000 0.00001 -0.00000 0.00000 2.06689 R23 2.06107 0.00000 0.00002 -0.00001 0.00001 2.06109 R24 2.63635 0.00002 0.00001 0.00003 0.00004 2.63639 R25 2.63931 -0.00003 -0.00004 -0.00003 -0.00007 2.63924 R26 2.06166 -0.00001 -0.00001 -0.00000 -0.00001 2.06165 R27 2.06543 0.00000 0.00002 -0.00000 0.00001 2.06545 R28 2.06390 0.00000 0.00001 -0.00001 0.00000 2.06390 R29 2.61734 -0.00000 0.00002 -0.00002 0.00000 2.61735 R30 2.62880 0.00001 0.00002 0.00001 0.00003 2.62883 R31 2.04990 0.00000 -0.00000 0.00001 0.00001 2.04991 R32 2.60156 0.00000 0.00001 0.00001 0.00001 2.60158 R33 2.76632 0.00001 -0.00001 0.00003 0.00002 2.76634 R34 2.62172 0.00001 -0.00002 0.00002 0.00000 2.62173 R35 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R36 2.62036 -0.00001 -0.00002 -0.00001 -0.00003 2.62032 R37 2.04785 -0.00000 -0.00001 0.00000 -0.00001 2.04784 R38 2.04351 0.00001 0.00001 0.00001 0.00002 2.04353 R39 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R40 2.65426 -0.00001 -0.00002 0.00001 -0.00002 2.65424 R41 2.65324 -0.00000 -0.00003 0.00001 -0.00001 2.65322 R42 2.04279 0.00001 0.00001 0.00001 0.00002 2.04281 R43 2.61426 -0.00001 -0.00000 -0.00001 -0.00001 2.61425 R44 2.05131 0.00001 0.00002 -0.00000 0.00002 2.05133 R45 2.61651 0.00000 0.00001 -0.00001 0.00001 2.61652 R46 2.04940 -0.00000 0.00001 -0.00001 0.00000 2.04940 R47 2.65484 -0.00000 -0.00002 0.00001 -0.00001 2.65482 R48 2.04989 0.00001 0.00001 0.00001 0.00001 2.04991 R49 2.65252 -0.00001 -0.00002 -0.00000 -0.00002 2.65250 R50 2.05020 0.00001 0.00000 0.00001 0.00001 2.05021 R51 2.68983 0.00001 0.00004 -0.00001 0.00003 2.68986 A1 1.55785 0.00000 0.00000 0.00002 0.00002 1.55787 A2 1.86454 -0.00000 0.00002 -0.00003 -0.00001 1.86453 A3 2.09102 0.00002 0.00002 0.00003 0.00005 2.09107 A4 1.91208 0.00000 -0.00002 0.00004 0.00002 1.91210 A5 2.26748 -0.00002 -0.00001 -0.00006 -0.00007 2.26741 A6 1.95082 0.00001 0.00000 0.00000 0.00001 1.95082 A7 1.78017 0.00001 0.00000 0.00001 0.00002 1.78019 A8 1.78530 0.00004 -0.00001 0.00010 0.00009 1.78539 A9 1.86447 0.00001 0.00000 0.00004 0.00005 1.86452 A10 1.89860 0.00000 0.00007 -0.00006 0.00001 1.89861 A11 1.93306 -0.00001 0.00005 -0.00012 -0.00007 1.93299 A12 1.92263 -0.00001 -0.00004 0.00007 0.00003 1.92267 A13 1.91520 0.00000 -0.00001 0.00007 0.00006 1.91527 A14 1.92882 0.00000 -0.00008 -0.00000 -0.00008 1.92874 A15 1.93820 0.00000 -0.00002 0.00002 -0.00001 1.93819 A16 1.95780 -0.00000 0.00000 0.00001 0.00002 1.95781 A17 1.84965 0.00000 0.00004 -0.00000 0.00003 1.84968 A18 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-0.00000 -0.00001 -0.00002 -0.00002 -0.00087 D117 0.00093 0.00000 -0.00001 0.00001 0.00000 0.00093 D118 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14077 0.00000 -0.00002 0.00001 -0.00001 -3.14078 D120 0.00090 -0.00000 -0.00002 0.00000 -0.00001 0.00089 D121 -0.00063 -0.00000 0.00000 -0.00001 -0.00000 -0.00064 D122 3.14088 -0.00000 -0.00000 0.00000 0.00000 3.14088 D123 3.14104 0.00000 0.00001 -0.00000 0.00001 3.14105 D124 -0.00063 0.00000 0.00000 0.00001 0.00001 -0.00062 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002184 0.000006 NO RMS Displacement 0.000617 0.000004 NO Predicted change in Energy=-3.937816D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761271 -1.456523 2.590567 2 9 0 -3.561413 -1.044553 1.720238 3 9 0 -6.948281 -0.992771 -1.519968 4 8 0 -0.807957 0.397033 -1.195846 5 7 0 -2.255724 1.996923 0.865997 6 7 0 1.600574 -1.023780 0.196462 7 7 0 -2.029892 2.790378 -0.216595 8 7 0 -3.937340 3.410194 0.845265 9 7 0 8.793490 0.589225 -1.735052 10 6 0 -1.523695 -0.146164 -0.106472 11 6 0 -0.842366 -1.501504 0.250176 12 6 0 -1.427052 0.829570 1.088799 13 6 0 -2.985960 -0.386939 -0.484769 14 6 0 -0.759835 -2.411069 -0.970907 15 6 0 0.517067 -1.309723 0.857968 16 6 0 -3.939315 -0.822954 0.435753 17 6 0 -3.439584 -0.164629 -1.786834 18 6 0 2.689828 -0.895383 1.030598 19 6 0 -5.271996 -1.033729 0.122915 20 6 0 -4.766380 -0.363522 -2.154616 21 6 0 -3.398856 2.372131 1.468836 22 6 0 2.417532 -1.093584 2.365462 23 6 0 -5.660897 -0.796112 -1.187450 24 6 0 3.998014 -0.576555 0.456177 25 6 0 -3.067746 3.617681 -0.173790 26 6 0 5.138496 -0.429333 1.262665 27 6 0 4.130756 -0.411701 -0.931803 28 6 0 6.369703 -0.130064 0.707358 29 6 0 5.357631 -0.112417 -1.499540 30 6 0 6.490323 0.030926 -0.683036 31 6 0 7.754763 0.337692 -1.260269 32 1 0 -1.481309 -1.970389 1.007058 33 1 0 -0.386968 1.150015 1.197587 34 1 0 -1.753401 0.369557 2.022323 35 1 0 -0.119519 -1.965707 -1.733714 36 1 0 -1.751797 -2.572971 -1.400350 37 1 0 -0.343106 -3.382211 -0.695131 38 1 0 -1.066737 1.333489 -1.264459 39 1 0 -2.718201 0.168981 -2.525092 40 1 0 -5.976091 -1.367904 0.874532 41 1 0 -5.106707 -0.188783 -3.168512 42 1 0 -3.782302 1.871158 2.347132 43 1 0 3.091581 -1.056783 3.209406 44 1 0 -3.188675 4.402937 -0.906813 45 1 0 5.064979 -0.549506 2.339003 46 1 0 3.251961 -0.522939 -1.557483 47 1 0 7.243563 -0.019000 1.340403 48 1 0 5.449167 0.012127 -2.573399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428633 0.000000 3 F 8.749214 4.687482 0.000000 4 O 4.498340 4.261835 6.303983 0.000000 5 N 4.899254 3.418352 6.054023 2.984439 0.000000 6 N 2.573603 5.382233 8.719519 3.123820 4.944083 7 N 5.805765 4.561094 6.340469 2.860098 1.361093 8 N 6.986269 4.555400 5.834911 4.799824 2.196723 9 N 9.349471 12.932590 15.822526 9.618495 11.438190 10 C 3.769897 2.880324 5.669290 1.412119 2.464628 11 C 2.837446 3.124596 6.377650 2.386757 3.823063 12 C 3.502896 2.909734 6.372642 2.406235 1.448811 13 C 4.964216 2.371847 4.139886 2.421558 2.835598 14 C 3.988611 4.118066 6.372590 2.817508 5.004228 15 C 1.755871 4.177059 7.841330 2.981083 4.315361 16 C 5.209620 1.357136 3.592710 3.735758 3.312294 17 C 6.203049 3.617826 3.614968 2.755031 3.620959 18 C 2.543170 6.290935 9.970357 4.343027 5.731581 19 C 6.532103 2.340439 2.347482 4.869688 4.339922 20 C 7.366569 4.114637 2.357843 4.143284 4.582488 21 C 5.763986 3.429776 5.731835 4.208837 1.345714 22 C 1.710438 6.013859 10.140276 5.030769 5.799910 23 C 7.480226 3.595025 1.344099 4.997468 4.859309 24 C 3.975735 7.678660 11.131028 5.174400 6.774954 25 C 6.931853 5.056429 6.174707 4.064950 2.089830 26 C 4.688128 8.733630 12.415744 6.487485 7.792212 27 C 4.985196 8.161084 11.109845 5.011452 7.058377 28 C 6.063042 10.024434 13.530482 7.444381 8.885226 29 C 6.297787 9.528127 12.337379 6.194049 8.246712 30 C 6.763950 10.390851 13.503499 7.325428 9.097142 31 C 8.182730 11.783457 14.765401 8.563167 10.367444 32 H 2.792978 2.385923 6.101588 3.303161 4.044649 33 H 3.170628 3.894406 7.418051 2.544157 2.078330 34 H 3.159279 2.315140 6.433549 3.354286 2.058577 35 H 4.442349 4.962353 6.901035 2.519085 5.198491 36 H 4.846585 3.917760 5.432752 3.123072 5.125837 37 H 3.965316 4.653617 7.072349 3.840506 5.918641 38 H 5.097745 4.559267 6.330035 0.973974 2.528375 39 H 6.396792 4.495164 4.500392 2.338362 3.880044 40 H 6.953033 2.578845 2.611419 5.840469 5.016300 41 H 8.319093 5.198092 2.599133 4.765904 5.402099 42 H 5.637089 2.990512 5.760206 4.855149 2.130732 43 H 2.443992 6.817631 11.098194 6.060216 6.588654 44 H 7.884606 6.059330 6.604866 4.668900 3.130839 45 H 4.405437 8.662713 12.625632 6.919716 7.889661 46 H 4.927619 7.578760 10.211126 4.178524 6.523616 47 H 6.756441 10.860182 14.509941 8.451782 9.722421 48 H 7.127401 10.037054 12.482638 6.418520 8.668000 6 7 8 9 10 6 N 0.000000 7 N 5.281922 0.000000 8 N 7.123872 2.269378 0.000000 9 N 7.620405 11.148829 13.292476 0.000000 10 C 3.259299 2.981886 4.402178 10.470786 0.000000 11 C 2.489792 4.477538 5.835903 10.057932 1.558317 12 C 3.660285 2.431509 3.608389 10.606195 1.545985 13 C 4.680378 3.328863 4.134287 11.885771 1.529478 14 C 2.976383 5.407133 6.876199 10.042495 2.541756 15 C 1.301284 4.944948 6.489955 8.878566 2.539433 16 C 5.548689 4.138553 4.252909 12.993496 2.566568 17 C 5.484049 3.631108 4.467109 12.256389 2.548449 18 C 1.377949 6.116868 7.905169 6.863495 4.428095 19 C 6.872971 5.024968 4.695907 14.280193 3.858776 20 C 6.819209 4.603409 4.891576 13.599773 3.841503 21 C 6.176200 2.211260 1.325285 12.731730 3.512783 22 C 2.318805 6.444514 7.935957 7.765236 4.747771 23 C 7.395674 5.195158 4.979516 14.530943 4.325203 24 C 2.452587 6.937184 8.889061 5.399732 5.566963 25 C 6.593440 1.327932 1.355624 12.340908 4.068803 26 C 3.742600 7.996283 9.863417 4.835571 6.807313 27 C 2.837155 6.979858 9.102693 4.836129 5.720533 28 C 4.878969 8.940686 10.898971 3.515322 7.935257 29 C 4.221669 8.040377 10.212903 3.514668 7.020999 30 C 5.078934 8.968066 11.067579 2.592877 8.036683 31 C 6.469135 10.141222 12.271055 1.169462 9.362432 32 H 3.324325 4.946026 5.916834 10.938112 2.137648 33 H 3.110941 2.718437 4.223468 9.653790 2.161666 34 H 4.065009 3.309014 3.924350 11.198349 2.202386 35 H 2.751641 5.345233 7.080056 9.271968 2.816090 36 H 4.023455 5.499466 6.754083 11.014290 2.759627 37 H 3.183555 6.416782 7.837607 10.016542 3.494611 38 H 3.847798 2.036716 4.123590 9.899467 1.933680 39 H 5.242266 3.560148 4.832294 11.546419 2.715858 40 H 7.614726 5.835611 5.194957 15.125501 4.720048 41 H 7.550356 5.201539 5.516381 13.995555 4.713373 42 H 6.479305 3.238611 2.155985 13.283754 3.897572 43 H 3.361848 7.264132 8.657296 7.724556 5.755435 44 H 7.321433 2.102267 2.148445 12.601693 4.909891 45 H 4.100918 8.247612 9.947473 5.638832 7.039436 46 H 2.460538 6.377619 8.539835 5.654819 5.005425 47 H 5.844785 9.813960 11.705431 3.497232 8.886756 48 H 4.853546 8.319227 10.551807 3.495764 7.398080 11 12 13 14 15 11 C 0.000000 12 C 2.545398 0.000000 13 C 2.525350 2.527095 0.000000 14 C 1.524849 3.897347 3.047797 0.000000 15 C 1.501416 2.899906 3.863375 2.487615 0.000000 16 C 3.175840 3.077137 1.395118 3.822289 4.502726 17 C 3.561206 3.648011 1.396628 3.590723 4.895029 18 C 3.667811 4.464028 5.896560 4.266556 2.218641 19 C 4.456078 4.380459 2.452260 4.842841 5.842066 20 C 4.740877 4.805655 2.441072 4.652528 6.155142 21 C 4.798523 2.532180 3.405808 5.982958 5.409590 22 C 3.907400 4.484330 6.149869 4.791951 2.435369 23 C 5.077655 5.074406 2.795795 5.164821 6.527998 24 C 4.932267 5.639924 7.049627 5.295200 3.579939 25 C 5.598046 3.472689 4.017509 6.504435 6.180187 26 C 6.159984 6.687413 8.310362 6.611085 4.721915 27 C 5.226538 6.042583 7.130786 5.283643 4.131401 28 C 7.355529 7.864844 9.434807 7.671367 5.972238 29 C 6.590223 7.322483 8.409556 6.556421 5.515655 30 C 7.549011 8.152426 9.487564 7.655783 6.312830 31 C 8.920466 9.490299 10.793036 8.951972 7.719141 32 H 1.095888 2.801677 2.645153 2.151062 2.110027 33 H 2.852285 1.093752 3.456488 4.186015 2.642523 34 H 2.733378 1.090680 2.894305 4.204579 3.054624 35 H 2.161901 4.182080 3.502693 1.090976 2.748158 36 H 2.167797 4.228310 2.672112 1.092987 3.441444 37 H 2.163313 4.700685 4.000073 1.092168 2.728959 38 H 3.222057 2.433430 2.692807 3.768565 3.741617 39 H 3.743179 3.894054 2.131587 3.592680 4.909034 40 H 5.173277 5.056537 3.427955 5.630556 6.493440 41 H 5.620967 5.718532 3.426268 5.353814 7.006845 42 H 4.941184 2.866272 3.708480 6.203399 5.551593 43 H 4.942748 5.336042 7.143677 5.843159 3.495906 44 H 6.458035 4.455865 4.812705 7.234228 7.034306 45 H 6.337684 6.753616 8.533331 6.953373 4.843026 46 H 4.581347 5.543036 6.330946 4.472541 3.732704 47 H 8.292688 8.715672 10.397585 8.667095 6.866182 48 H 7.060244 7.833409 8.699023 6.855040 6.152006 16 17 18 19 20 16 C 0.000000 17 C 2.371290 0.000000 18 C 6.656171 6.785397 0.000000 19 C 1.385040 2.785715 8.014591 0.000000 20 C 2.757739 1.391118 8.125485 2.427338 0.000000 21 C 3.401165 4.127493 6.923928 4.113398 4.741658 22 C 6.648798 7.239498 1.376696 8.010084 8.518961 23 C 2.366295 2.385846 8.640844 1.387357 1.386616 24 C 7.941179 7.779374 1.463886 9.287259 9.147472 25 C 4.566224 4.128685 7.414037 5.155809 4.760147 26 C 9.123890 9.107853 2.503405 10.490123 10.478011 27 C 8.195449 7.622478 2.482185 9.482147 8.980903 28 C 10.335846 10.121477 3.772489 11.691336 11.500337 29 C 9.522784 8.802060 3.759230 10.792134 10.148290 30 C 10.524169 9.992981 4.270638 11.837872 11.359336 31 C 11.873291 11.217977 5.694041 13.171577 12.572612 32 H 2.772145 3.860239 4.307502 4.003542 4.834242 33 H 4.134267 4.466937 3.698406 5.457762 5.719031 34 H 2.952542 4.199791 4.725026 4.237627 5.202141 35 H 4.539087 3.777504 4.084047 5.555509 4.933303 36 H 3.349488 2.966161 5.334027 4.132966 3.812911 37 H 4.556469 4.597046 4.284990 5.520736 5.550489 38 H 3.973999 2.854407 4.934261 5.021229 4.166484 39 H 3.352858 1.084765 6.559160 3.870443 2.148454 40 H 2.153591 3.868411 8.680195 1.082751 3.412904 41 H 3.841316 2.165390 8.883567 3.402168 1.083671 42 H 3.307002 4.620775 7.160690 3.950279 5.121322 43 H 7.561833 8.271304 2.221410 8.914953 9.539438 44 H 5.447557 4.658331 8.147549 5.912521 5.173519 45 H 9.207304 9.460352 2.733661 10.582939 10.811236 46 H 7.468430 6.705055 2.674485 8.703016 8.042125 47 H 11.248177 11.132406 4.647637 12.615514 12.512897 48 H 9.894238 8.925235 4.628857 11.104381 10.231026 21 22 23 24 25 21 C 0.000000 22 C 6.829751 0.000000 23 C 4.712796 8.830214 0.000000 24 C 8.027075 2.531919 9.800218 0.000000 25 C 2.087881 7.663687 5.218573 8.240962 0.000000 26 C 8.987608 3.010155 11.079913 1.404563 9.261973 27 C 8.379013 3.777838 9.802530 1.404025 8.284258 28 C 10.112645 4.392873 12.197100 2.426387 10.192520 29 C 9.573939 4.954302 11.044129 2.426687 9.309040 30 C 10.387862 5.210133 12.189773 2.806856 10.221587 31 C 11.661482 6.609123 13.463682 4.230271 11.360698 32 H 4.769455 4.220784 4.864539 5.680601 5.927706 33 H 3.261689 3.776624 6.106565 4.770619 3.893150 34 H 2.650316 4.433419 5.189408 6.035455 4.135302 35 H 6.310881 4.899028 5.689747 4.866153 6.503816 36 H 5.949712 5.809753 4.299257 6.363387 6.446731 37 H 6.865334 4.714463 5.933733 5.295520 7.529538 38 H 3.740115 5.586335 5.064330 5.679838 3.226628 39 H 4.611792 7.203287 3.373448 7.385888 4.188595 40 H 4.580742 8.529422 2.162883 10.014192 5.866302 41 H 5.565971 9.383907 2.144897 9.807379 5.254986 42 H 1.081392 6.872261 4.810064 8.372594 3.148965 43 H 7.544058 1.080711 9.798273 2.938113 8.440020 44 H 3.132421 8.505827 5.763744 8.848819 1.081006 45 H 8.996092 2.702905 11.293410 2.164297 9.477383 46 H 7.859606 4.051099 8.924717 2.148091 7.681018 47 H 10.908487 5.049362 13.172662 3.409738 11.038176 48 H 10.009836 5.899640 11.225312 3.410384 9.554892 26 27 28 29 30 26 C 0.000000 27 C 2.414859 0.000000 28 C 1.383400 2.789095 0.000000 29 C 2.788949 1.384600 2.427962 0.000000 30 C 2.413510 2.413578 1.404872 1.403644 0.000000 31 C 3.714616 3.715226 2.451274 2.450732 1.423415 32 H 6.801619 6.138727 8.069387 7.517061 8.390983 33 H 5.747115 5.232885 6.894311 6.470598 7.217079 34 H 6.979509 6.630274 8.244002 7.950006 8.682893 35 H 6.243834 4.595958 7.172058 5.786942 6.984302 36 H 7.691747 6.284509 8.738935 7.523838 8.673371 37 H 6.526899 5.375443 7.589811 6.620954 7.638416 38 H 6.928118 5.492748 7.831391 6.589265 7.690506 39 H 8.742584 7.055776 9.650293 8.145551 9.391972 40 H 11.160897 10.311427 12.408820 11.647563 12.640974 41 H 11.165007 9.507012 12.113373 10.596871 11.862418 42 H 9.276259 8.864499 10.476495 10.112855 10.867162 43 H 2.893675 4.318059 4.226717 5.310460 5.280688 44 H 9.869107 8.761018 10.701226 9.683961 10.622974 45 H 1.085518 3.404400 2.130845 3.874417 3.391346 46 H 3.394262 1.084495 3.873522 2.146097 3.399766 47 H 2.146095 3.873848 1.084764 3.410387 2.159669 48 H 3.873861 2.147714 3.410422 1.084926 2.158201 31 32 33 34 35 31 C 0.000000 32 H 9.786370 0.000000 33 H 8.543342 3.312221 0.000000 34 H 10.058906 2.565179 1.776638 0.000000 35 H 8.217914 3.060446 4.286231 4.714960 0.000000 36 H 9.943151 2.496374 4.740534 4.513664 1.773198 37 H 8.929307 2.487206 4.911759 4.842443 1.770630 38 H 8.877526 4.030790 2.560745 3.493366 3.464407 39 H 10.550412 4.310787 4.500602 4.652962 3.454898 40 H 14.000099 4.536917 6.138614 4.708217 6.438925 41 H 13.012915 5.809734 6.567430 6.204932 5.485266 42 H 12.184774 4.674168 3.656473 2.544945 6.692594 43 H 6.608163 5.157163 4.584503 5.188203 5.964205 44 H 11.679468 6.870028 4.781168 5.187293 7.117802 45 H 4.580045 6.829852 5.823653 6.887327 6.743269 46 H 4.593935 5.574570 4.861171 6.218135 3.671446 47 H 2.674331 8.946644 7.720880 9.031132 8.213090 48 H 2.673214 8.048698 7.040994 8.551339 5.968849 36 37 38 39 40 36 H 0.000000 37 H 1.771049 0.000000 38 H 3.968401 4.804748 0.000000 39 H 3.117255 4.647666 2.381724 0.000000 40 H 4.946912 6.184804 5.997880 4.953111 0.000000 41 H 4.479528 6.245598 4.718484 2.499389 4.300275 42 H 6.157666 6.977200 4.550491 5.269562 4.180046 43 H 6.856164 5.696498 6.558999 8.254727 9.368623 44 H 7.139432 8.291598 3.748606 4.557034 6.651728 45 H 8.034029 6.817446 7.357211 9.206169 11.167797 46 H 5.409706 4.673713 4.709919 6.087516 9.580481 47 H 9.744280 8.544714 8.813377 10.687101 13.296459 48 H 7.740326 6.971359 6.776159 8.169017 12.013710 41 42 43 44 45 41 H 0.000000 42 H 6.034877 0.000000 43 H 10.423204 7.521078 0.000000 44 H 5.466079 4.165388 9.284041 0.000000 45 H 11.572642 9.172462 2.215679 10.157993 0.000000 46 H 8.519061 8.393961 4.799369 8.134459 4.297714 47 H 13.148700 11.231915 4.670024 11.551411 2.454561 48 H 10.574545 10.624860 6.335741 9.832042 4.959307 46 47 48 46 H 0.000000 47 H 4.958284 0.000000 48 H 2.479132 4.305656 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2935869 0.0605721 0.0594227 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 3101.9909740723 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.000001 -0.000014 0.000045 Rot= 1.000000 -0.000014 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3401 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2910 1151. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942762 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012115 0.000000113 -0.000014864 2 9 0.000002102 -0.000004567 -0.000004069 3 9 0.000008404 0.000002787 0.000002282 4 8 0.000008343 0.000001692 0.000003291 5 7 0.000007907 -0.000001583 0.000003984 6 7 0.000002969 0.000002686 0.000002204 7 7 -0.000005585 -0.000007712 -0.000003018 8 7 0.000007635 -0.000007160 0.000000560 9 7 -0.000006168 0.000001534 0.000003139 10 6 0.000014147 -0.000003882 -0.000005943 11 6 -0.000003900 0.000007995 -0.000008633 12 6 0.000000813 0.000007361 0.000008302 13 6 -0.000011279 -0.000000371 -0.000010382 14 6 0.000000750 -0.000007508 -0.000010402 15 6 0.000003227 -0.000004485 0.000016255 16 6 -0.000007655 -0.000005138 0.000004905 17 6 0.000000344 0.000000522 0.000001023 18 6 -0.000014583 0.000000645 -0.000003148 19 6 0.000011603 0.000001962 0.000002952 20 6 -0.000005288 0.000000294 0.000002520 21 6 -0.000001825 -0.000000580 0.000002816 22 6 0.000012623 -0.000007119 0.000001923 23 6 -0.000010652 0.000003569 -0.000016564 24 6 0.000008334 0.000000830 0.000003253 25 6 -0.000007175 0.000010148 0.000017410 26 6 0.000002079 -0.000000421 -0.000003459 27 6 0.000000885 0.000001735 -0.000012290 28 6 -0.000007603 -0.000002877 0.000004853 29 6 -0.000002020 0.000001335 0.000011330 30 6 -0.000000584 0.000002021 -0.000007352 31 6 0.000008272 0.000004704 0.000003946 32 1 -0.000003330 -0.000001130 0.000000886 33 1 0.000002289 -0.000003842 0.000004826 34 1 -0.000002433 -0.000003974 -0.000001121 35 1 0.000000044 0.000004955 0.000000286 36 1 0.000000126 0.000002878 -0.000004248 37 1 -0.000000768 0.000001868 -0.000004861 38 1 -0.000002682 0.000003731 -0.000000393 39 1 0.000002304 0.000003221 0.000003288 40 1 -0.000002432 -0.000002271 -0.000004028 41 1 0.000000167 0.000004824 -0.000001427 42 1 -0.000002345 -0.000006329 0.000001312 43 1 0.000001617 -0.000006256 -0.000002227 44 1 0.000000823 0.000001023 0.000006135 45 1 -0.000001061 -0.000003275 0.000002359 46 1 0.000001041 0.000002981 0.000002149 47 1 0.000001627 -0.000001508 0.000001870 48 1 0.000001003 0.000004576 -0.000001632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017410 RMS 0.000005808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015302 RMS 0.000003080 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= -3.87D-08 DEPred=-3.94D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.89D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00112 0.00246 0.00473 0.00491 0.00727 Eigenvalues --- 0.00943 0.01006 0.01303 0.01473 0.01577 Eigenvalues --- 0.01738 0.01798 0.01825 0.02023 0.02034 Eigenvalues --- 0.02042 0.02105 0.02118 0.02126 0.02147 Eigenvalues --- 0.02171 0.02172 0.02190 0.02207 0.02213 Eigenvalues --- 0.02226 0.02237 0.02256 0.02260 0.02271 Eigenvalues --- 0.02362 0.02458 0.02475 0.02626 0.02795 Eigenvalues --- 0.03670 0.03889 0.04931 0.05044 0.05245 Eigenvalues --- 0.05452 0.05635 0.05675 0.05845 0.06017 Eigenvalues --- 0.07062 0.07491 0.08431 0.09296 0.12679 Eigenvalues --- 0.14979 0.15636 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16021 0.16029 0.16137 0.16197 0.16981 Eigenvalues --- 0.17398 0.19043 0.19628 0.21669 0.22011 Eigenvalues --- 0.22550 0.22754 0.23337 0.23417 0.23911 Eigenvalues --- 0.24136 0.24272 0.24552 0.24861 0.24956 Eigenvalues --- 0.25011 0.25144 0.25673 0.26083 0.26347 Eigenvalues --- 0.27688 0.28142 0.29211 0.29921 0.30320 Eigenvalues --- 0.31857 0.32433 0.32969 0.33675 0.34314 Eigenvalues --- 0.34362 0.34515 0.34596 0.34849 0.35258 Eigenvalues --- 0.35320 0.35378 0.35400 0.35495 0.35564 Eigenvalues --- 0.35655 0.35823 0.35881 0.36037 0.36245 Eigenvalues --- 0.36980 0.39471 0.41429 0.41960 0.42235 Eigenvalues --- 0.42941 0.43032 0.44676 0.45056 0.46082 Eigenvalues --- 0.46526 0.46731 0.46975 0.47063 0.47566 Eigenvalues --- 0.47822 0.48181 0.48547 0.51002 0.51993 Eigenvalues --- 0.52362 0.52860 0.54588 0.56058 0.60006 Eigenvalues --- 0.61847 0.64627 1.22024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.85025268D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14541 0.11451 -0.38540 0.26710 -0.14162 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048676 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31812 -0.00001 0.00000 -0.00007 -0.00007 3.31805 R2 3.23226 0.00001 -0.00000 0.00004 0.00004 3.23230 R3 2.56462 -0.00000 -0.00000 -0.00001 -0.00001 2.56461 R4 2.53998 -0.00001 0.00001 -0.00001 -0.00000 2.53998 R5 2.66852 0.00000 -0.00001 0.00002 0.00001 2.66853 R6 1.84054 0.00000 -0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00001 0.00000 0.00002 2.57211 R8 2.73786 -0.00000 0.00000 -0.00001 -0.00000 2.73785 R9 2.54303 -0.00000 -0.00001 -0.00001 -0.00001 2.54302 R10 2.45907 -0.00000 -0.00000 0.00000 -0.00000 2.45907 R11 2.60395 -0.00001 0.00000 -0.00002 -0.00002 2.60393 R12 2.50943 0.00001 -0.00001 0.00001 0.00001 2.50944 R13 2.50442 -0.00000 0.00000 -0.00001 -0.00001 2.50442 R14 2.56176 -0.00001 0.00001 -0.00002 -0.00001 2.56174 R15 2.20996 -0.00001 -0.00000 -0.00001 -0.00001 2.20995 R16 2.94479 -0.00001 -0.00001 -0.00005 -0.00006 2.94474 R17 2.92149 0.00001 -0.00001 0.00003 0.00002 2.92151 R18 2.89029 0.00002 -0.00001 0.00006 0.00005 2.89034 R19 2.88155 0.00001 0.00000 0.00002 0.00002 2.88157 R20 2.83726 0.00000 -0.00001 0.00002 0.00001 2.83727 R21 2.07093 0.00000 -0.00001 0.00002 0.00001 2.07094 R22 2.06689 0.00000 0.00000 0.00001 0.00001 2.06690 R23 2.06109 -0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63639 0.00000 0.00000 0.00001 0.00002 2.63641 R25 2.63924 -0.00000 -0.00001 -0.00002 -0.00002 2.63922 R26 2.06165 -0.00000 -0.00000 -0.00001 -0.00001 2.06164 R27 2.06545 0.00000 0.00001 0.00000 0.00001 2.06545 R28 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R29 2.61735 -0.00001 0.00000 -0.00001 -0.00001 2.61734 R30 2.62883 0.00000 0.00000 0.00002 0.00002 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 0.00000 0.00001 2.60158 R33 2.76634 0.00001 -0.00000 0.00002 0.00002 2.76636 R34 2.62173 0.00001 -0.00000 0.00001 0.00001 2.62174 R35 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62032 -0.00000 -0.00000 -0.00002 -0.00002 2.62031 R37 2.04784 0.00000 -0.00000 0.00000 -0.00000 2.04784 R38 2.04353 0.00000 0.00000 0.00000 0.00001 2.04354 R39 2.04225 0.00000 -0.00000 0.00000 -0.00000 2.04225 R40 2.65424 -0.00000 0.00000 -0.00001 -0.00001 2.65423 R41 2.65322 0.00001 -0.00001 0.00001 0.00000 2.65323 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61425 -0.00000 0.00000 -0.00001 -0.00001 2.61424 R44 2.05133 0.00000 0.00000 0.00001 0.00001 2.05134 R45 2.61652 -0.00000 0.00000 -0.00001 -0.00000 2.61651 R46 2.04940 -0.00000 0.00000 -0.00001 -0.00000 2.04940 R47 2.65482 0.00000 -0.00000 0.00000 0.00000 2.65482 R48 2.04991 0.00000 -0.00000 0.00001 0.00001 2.04991 R49 2.65250 -0.00000 -0.00000 -0.00001 -0.00001 2.65249 R50 2.05021 0.00000 -0.00000 0.00001 0.00001 2.05022 R51 2.68986 0.00000 0.00000 0.00001 0.00001 2.68988 A1 1.55787 0.00000 -0.00000 0.00001 0.00001 1.55788 A2 1.86453 0.00000 0.00001 -0.00001 -0.00000 1.86453 A3 2.09107 0.00001 -0.00001 0.00005 0.00004 2.09111 A4 1.91210 -0.00000 0.00000 -0.00000 0.00000 1.91210 A5 2.26741 -0.00001 -0.00000 -0.00005 -0.00006 2.26736 A6 1.95082 0.00000 -0.00000 0.00000 0.00000 1.95082 A7 1.78019 -0.00000 0.00000 -0.00001 -0.00000 1.78019 A8 1.78539 0.00000 0.00001 0.00001 0.00002 1.78540 A9 1.86452 0.00000 0.00001 0.00003 0.00003 1.86455 A10 1.89861 -0.00000 0.00001 0.00000 0.00001 1.89862 A11 1.93299 0.00000 -0.00003 0.00007 0.00004 1.93303 A12 1.92267 -0.00000 0.00001 -0.00005 -0.00004 1.92262 A13 1.91527 -0.00000 0.00003 -0.00005 -0.00002 1.91525 A14 1.92874 0.00000 -0.00002 -0.00000 -0.00003 1.92871 A15 1.93819 0.00000 -0.00001 0.00001 0.00001 1.93820 A16 1.95781 -0.00000 0.00000 -0.00000 -0.00000 1.95781 A17 1.84968 -0.00000 0.00002 -0.00003 -0.00001 1.84967 A18 1.92982 0.00000 0.00001 0.00002 0.00003 1.92985 A19 1.90648 0.00000 -0.00001 0.00001 -0.00000 1.90647 A20 1.87860 0.00000 -0.00002 -0.00001 -0.00003 1.87857 A21 1.93251 0.00001 -0.00001 0.00004 0.00003 1.93254 A22 1.89984 0.00000 -0.00001 0.00005 0.00004 1.89988 A23 1.87582 -0.00000 0.00001 -0.00005 -0.00004 1.87577 A24 1.89785 -0.00000 0.00002 0.00002 0.00004 1.89789 A25 1.95718 -0.00000 -0.00002 -0.00005 -0.00007 1.95712 A26 1.89966 0.00000 0.00001 -0.00001 -0.00000 1.89966 A27 2.14043 -0.00001 0.00001 -0.00004 -0.00003 2.14040 A28 2.11304 0.00001 -0.00002 0.00004 0.00002 2.11306 A29 2.02967 0.00000 0.00000 0.00000 0.00001 2.02967 A30 1.92642 -0.00001 0.00001 -0.00004 -0.00004 1.92638 A31 1.93250 0.00000 -0.00000 -0.00000 -0.00001 1.93250 A32 1.92714 0.00000 0.00000 0.00001 0.00001 1.92715 A33 1.89486 0.00000 -0.00001 0.00001 0.00000 1.89486 A34 1.89188 0.00000 0.00001 0.00002 0.00002 1.89190 A35 1.88998 0.00000 -0.00000 0.00001 0.00001 1.88999 A36 1.98688 0.00000 0.00000 0.00001 0.00001 1.98689 A37 2.11145 0.00000 -0.00004 0.00003 -0.00001 2.11144 A38 2.18485 -0.00000 0.00004 -0.00004 -0.00000 2.18485 A39 2.07744 -0.00000 0.00001 -0.00001 0.00000 2.07744 A40 2.04526 0.00000 -0.00001 0.00002 0.00002 2.04527 A41 2.16042 -0.00000 -0.00000 -0.00002 -0.00002 2.16040 A42 2.13353 0.00000 0.00000 0.00001 0.00001 2.13354 A43 2.05720 -0.00000 0.00000 -0.00003 -0.00003 2.05717 A44 2.09244 0.00000 -0.00000 0.00002 0.00002 2.09246 A45 2.00114 0.00000 -0.00000 0.00001 0.00001 2.00115 A46 2.08194 0.00000 -0.00000 0.00000 -0.00000 2.08194 A47 2.20010 -0.00000 0.00001 -0.00001 -0.00001 2.20009 A48 2.04541 0.00000 -0.00000 0.00001 0.00001 2.04542 A49 2.11283 0.00000 -0.00001 0.00001 0.00000 2.11283 A50 2.12495 -0.00000 0.00001 -0.00002 -0.00002 2.12493 A51 2.06631 -0.00000 -0.00000 -0.00001 -0.00001 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09474 0.00000 0.00000 0.00000 0.00001 2.09475 A54 1.93132 0.00000 -0.00001 -0.00000 -0.00001 1.93131 A55 2.13634 -0.00000 0.00001 0.00001 0.00002 2.13636 A56 2.21548 -0.00000 -0.00001 -0.00001 -0.00001 2.21546 A57 1.92803 -0.00001 0.00000 -0.00003 -0.00003 1.92800 A58 2.10413 0.00000 0.00000 0.00003 0.00003 2.10416 A59 2.25096 0.00000 -0.00000 -0.00000 -0.00001 2.25096 A60 2.06814 -0.00000 0.00000 -0.00002 -0.00002 2.06812 A61 2.08401 0.00000 -0.00000 0.00002 0.00002 2.08403 A62 2.13104 -0.00000 0.00000 -0.00000 -0.00000 2.13104 A63 2.12133 -0.00000 0.00001 -0.00001 -0.00001 2.12132 A64 2.09205 0.00000 -0.00000 0.00001 0.00001 2.09206 A65 2.06980 0.00000 -0.00000 0.00000 0.00000 2.06980 A66 2.01554 -0.00000 -0.00001 -0.00000 -0.00001 2.01553 A67 2.11546 -0.00000 0.00001 -0.00000 0.00000 2.11546 A68 2.15216 0.00000 0.00000 0.00001 0.00001 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 0.00000 2.11162 A70 2.09756 -0.00000 -0.00000 -0.00000 -0.00000 2.09756 A71 2.07400 0.00000 -0.00000 0.00000 0.00000 2.07401 A72 2.11123 -0.00000 0.00000 -0.00001 -0.00001 2.11121 A73 2.07337 0.00000 -0.00000 -0.00000 -0.00000 2.07337 A74 2.09859 0.00000 0.00000 0.00002 0.00002 2.09860 A75 2.09263 0.00000 0.00000 0.00001 0.00001 2.09265 A76 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A77 2.09055 -0.00000 -0.00000 -0.00001 -0.00001 2.09054 A78 2.09277 0.00000 0.00000 0.00002 0.00002 2.09279 A79 2.10067 -0.00000 -0.00000 -0.00001 -0.00001 2.10067 A80 2.08974 -0.00000 -0.00000 -0.00001 -0.00001 2.08973 A81 2.08831 -0.00000 -0.00001 -0.00002 -0.00002 2.08829 A82 2.09707 -0.00000 0.00000 0.00001 0.00001 2.09708 A83 2.09781 0.00000 0.00000 0.00001 0.00001 2.09782 A84 3.14205 0.00000 0.00000 0.00002 0.00002 3.14207 A85 3.14214 0.00000 0.00049 -0.00051 -0.00002 3.14213 D1 0.00804 -0.00000 -0.00005 -0.00004 -0.00009 0.00795 D2 -3.12933 -0.00000 0.00002 -0.00004 -0.00003 -3.12936 D3 -0.00657 0.00000 0.00005 0.00005 0.00010 -0.00647 D4 -3.13660 0.00000 0.00010 0.00005 0.00015 -3.13644 D5 -2.87875 -0.00000 0.00019 -0.00025 -0.00005 -2.87880 D6 -0.80365 -0.00000 0.00021 -0.00029 -0.00008 -0.80373 D7 1.31938 0.00000 0.00017 -0.00024 -0.00007 1.31931 D8 3.00398 0.00000 -0.00010 0.00014 0.00004 3.00402 D9 0.01590 0.00000 -0.00003 0.00019 0.00016 0.01606 D10 -1.03749 -0.00000 -0.00010 0.00007 -0.00003 -1.03752 D11 1.04786 0.00000 -0.00008 0.00015 0.00006 1.04792 D12 3.10263 0.00000 -0.00008 0.00014 0.00006 3.10269 D13 1.91512 -0.00000 -0.00019 0.00002 -0.00017 1.91495 D14 -2.28272 0.00000 -0.00017 0.00010 -0.00007 -2.28279 D15 -0.22795 0.00000 -0.00016 0.00009 -0.00007 -0.22802 D16 -0.02271 -0.00000 0.00003 -0.00014 -0.00011 -0.02282 D17 3.12897 -0.00000 0.00004 -0.00017 -0.00013 3.12884 D18 -2.99044 -0.00000 0.00012 -0.00011 0.00001 -2.99043 D19 0.16124 -0.00000 0.00012 -0.00014 -0.00001 0.16122 D20 -0.00704 0.00000 0.00004 0.00001 0.00005 -0.00699 D21 3.13012 0.00000 -0.00003 0.00002 -0.00002 3.13011 D22 0.00183 0.00000 0.00000 0.00003 0.00003 0.00186 D23 3.13959 -0.00000 -0.00004 -0.00004 -0.00008 3.13952 D24 -0.00458 -0.00001 0.00002 -0.00018 -0.00016 -0.00474 D25 3.12832 -0.00000 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0.00015 1.05233 D62 -1.04086 -0.00000 0.00013 0.00001 0.00014 -1.04072 D63 1.78027 -0.00000 0.00031 -0.00012 0.00019 1.78046 D64 -1.35660 -0.00000 0.00039 -0.00013 0.00026 -1.35634 D65 -2.32896 0.00000 0.00031 -0.00009 0.00023 -2.32874 D66 0.81735 0.00000 0.00039 -0.00009 0.00029 0.81765 D67 -0.24780 0.00000 0.00030 -0.00008 0.00022 -0.24757 D68 2.89852 0.00000 0.00038 -0.00008 0.00029 2.89881 D69 -0.00009 -0.00000 -0.00004 -0.00006 -0.00010 -0.00019 D70 3.12815 -0.00000 -0.00005 -0.00006 -0.00012 3.12803 D71 -3.13124 -0.00000 0.00005 -0.00009 -0.00004 -3.13128 D72 -0.00300 -0.00000 0.00003 -0.00009 -0.00006 -0.00306 D73 -3.13079 0.00000 0.00006 0.00004 0.00010 -3.13069 D74 0.01682 0.00000 0.00006 0.00003 0.00008 0.01691 D75 0.00053 0.00000 -0.00003 0.00007 0.00004 0.00057 D76 -3.13504 0.00000 -0.00003 0.00005 0.00003 -3.13501 D77 3.13211 0.00000 -0.00003 0.00004 0.00001 3.13213 D78 -0.00726 0.00000 -0.00002 0.00002 0.00000 -0.00726 D79 0.00365 0.00000 -0.00002 0.00005 0.00003 0.00368 D80 -3.13573 0.00000 -0.00001 0.00002 0.00002 -3.13571 D81 0.00108 -0.00000 0.00001 -0.00000 0.00001 0.00109 D82 -3.14037 -0.00000 0.00000 -0.00002 -0.00002 -3.14039 D83 3.13654 0.00000 0.00001 0.00001 0.00002 3.13656 D84 -0.00492 0.00000 0.00000 -0.00001 -0.00001 -0.00493 D85 0.00425 -0.00000 -0.00004 -0.00006 -0.00010 0.00415 D86 3.13303 -0.00000 -0.00010 -0.00006 -0.00016 3.13287 D87 -3.13322 -0.00000 0.00000 0.00002 0.00002 -3.13319 D88 -0.00443 0.00000 -0.00006 0.00002 -0.00004 -0.00447 D89 3.13686 -0.00000 -0.00067 -0.00011 -0.00078 3.13608 D90 -0.00511 -0.00000 -0.00067 -0.00012 -0.00079 -0.00590 D91 -0.00903 -0.00000 -0.00071 -0.00020 -0.00091 -0.00994 D92 3.13218 -0.00000 -0.00071 -0.00021 -0.00092 3.13126 D93 3.14120 -0.00000 0.00001 0.00000 0.00001 3.14121 D94 -0.00184 0.00000 -0.00000 0.00003 0.00002 -0.00182 D95 -0.00263 0.00000 -0.00000 0.00002 0.00002 -0.00260 D96 3.13752 0.00000 -0.00002 0.00005 0.00004 3.13755 D97 3.13972 -0.00000 -0.00000 -0.00002 -0.00003 3.13970 D98 -0.00041 -0.00000 0.00001 -0.00005 -0.00004 -0.00045 D99 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D100 3.14105 -0.00000 0.00001 -0.00003 -0.00001 3.14104 D101 3.13973 -0.00000 -0.00005 -0.00001 -0.00006 3.13967 D102 -0.00224 -0.00000 -0.00010 -0.00002 -0.00012 -0.00237 D103 -0.00149 -0.00000 -0.00005 -0.00000 -0.00005 -0.00154 D104 3.13972 -0.00000 -0.00010 -0.00001 -0.00011 3.13961 D105 -3.13944 0.00000 0.00004 0.00001 0.00006 -3.13938 D106 0.00220 0.00000 0.00003 0.00001 0.00005 0.00224 D107 0.00179 0.00000 0.00004 0.00000 0.00005 0.00183 D108 -3.13976 0.00000 0.00003 0.00000 0.00004 -3.13973 D109 0.00015 0.00000 0.00003 -0.00001 0.00002 0.00017 D110 -3.14133 0.00000 -0.00001 0.00000 -0.00001 -3.14133 D111 -3.14107 0.00000 0.00008 0.00000 0.00008 -3.14099 D112 0.00064 0.00000 0.00004 0.00001 0.00006 0.00069 D113 -0.00073 -0.00000 -0.00002 0.00001 -0.00001 -0.00074 D114 3.14076 -0.00000 -0.00001 -0.00001 -0.00003 3.14074 D115 3.14081 -0.00000 -0.00001 0.00001 -0.00000 3.14081 D116 -0.00087 -0.00000 -0.00001 -0.00001 -0.00002 -0.00089 D117 0.00093 0.00000 -0.00000 0.00002 0.00002 0.00094 D118 -3.14059 0.00000 -0.00002 0.00002 0.00000 -3.14059 D119 -3.14078 0.00000 0.00003 0.00001 0.00004 -3.14074 D120 0.00089 0.00000 0.00001 0.00002 0.00003 0.00092 D121 -0.00064 0.00000 -0.00000 -0.00002 -0.00002 -0.00066 D122 3.14088 -0.00000 0.00002 -0.00003 -0.00001 3.14087 D123 3.14105 0.00000 -0.00001 0.00000 -0.00001 3.14104 D124 -0.00062 0.00000 0.00001 -0.00001 0.00001 -0.00061 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002900 0.000006 NO RMS Displacement 0.000487 0.000004 NO Predicted change in Energy=-1.311992D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761164 -1.457063 2.590312 2 9 0 -3.561096 -1.044750 1.720222 3 9 0 -6.948581 -0.992269 -1.519321 4 8 0 -0.807964 0.396874 -1.196175 5 7 0 -2.255428 1.996865 0.865879 6 7 0 1.600516 -1.023727 0.196358 7 7 0 -2.029656 2.790396 -0.216680 8 7 0 -3.937015 3.410148 0.845353 9 7 0 8.793515 0.589541 -1.734689 10 6 0 -1.523639 -0.146278 -0.106730 11 6 0 -0.842396 -1.501631 0.249902 12 6 0 -1.426825 0.829442 1.088555 13 6 0 -2.985993 -0.386981 -0.484838 14 6 0 -0.759894 -2.411203 -0.971191 15 6 0 0.517018 -1.309919 0.857771 16 6 0 -3.939220 -0.822987 0.435835 17 6 0 -3.439826 -0.164549 -1.786795 18 6 0 2.689738 -0.895459 1.030538 19 6 0 -5.271980 -1.033569 0.123218 20 6 0 -4.766719 -0.363269 -2.154358 21 6 0 -3.398551 2.371989 1.468772 22 6 0 2.417449 -1.094056 2.365348 23 6 0 -5.661104 -0.795799 -1.187058 24 6 0 3.997938 -0.576484 0.456206 25 6 0 -3.067439 3.617784 -0.173677 26 6 0 5.138206 -0.428474 1.262845 27 6 0 4.130905 -0.412300 -0.931835 28 6 0 6.369433 -0.129148 0.707630 29 6 0 5.357813 -0.112960 -1.499468 30 6 0 6.490305 0.031132 -0.682826 31 6 0 7.754780 0.337951 -1.259967 32 1 0 -1.481386 -1.970487 1.006773 33 1 0 -0.386702 1.149769 1.197351 34 1 0 -1.753211 0.369399 2.022054 35 1 0 -0.119430 -1.965905 -1.733906 36 1 0 -1.751843 -2.572915 -1.400741 37 1 0 -0.343358 -3.382421 -0.695397 38 1 0 -1.066739 1.333333 -1.264804 39 1 0 -2.718522 0.169030 -2.525145 40 1 0 -5.975983 -1.367730 0.874929 41 1 0 -5.107209 -0.188414 -3.168180 42 1 0 -3.782032 1.870884 2.346982 43 1 0 3.091515 -1.057550 3.209290 44 1 0 -3.188377 4.403135 -0.906600 45 1 0 5.064486 -0.548014 2.339246 46 1 0 3.252265 -0.524114 -1.557626 47 1 0 7.243132 -0.017465 1.340794 48 1 0 5.449536 0.011038 -2.573379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428204 0.000000 3 F 8.749016 4.687478 0.000000 4 O 4.498525 4.261852 6.304071 0.000000 5 N 4.899298 3.418493 6.053907 2.984492 0.000000 6 N 2.573579 5.381899 8.719610 3.123785 4.943737 7 N 5.805927 4.561276 6.340446 2.860225 1.361102 8 N 6.986237 4.555527 5.834594 4.799855 2.196708 9 N 9.349486 12.932275 15.822835 9.618499 11.437774 10 C 3.769949 2.880319 5.669313 1.412124 2.464660 11 C 2.837412 3.124405 6.377703 2.386765 3.823030 12 C 3.502952 2.909761 6.372554 2.406261 1.448808 13 C 4.964152 2.371854 4.139883 2.421619 2.835646 14 C 3.988521 4.117964 6.372886 2.817486 5.004250 15 C 1.755835 4.176739 7.841342 2.981177 4.315246 16 C 5.209360 1.357131 3.592708 3.735810 3.312350 17 C 6.203062 3.617821 3.614972 2.755127 3.620938 18 C 2.543166 6.290538 9.970373 4.343074 5.731258 19 C 6.531824 2.340442 2.347473 4.869743 4.339892 20 C 7.366531 4.114646 2.357845 4.143389 4.582429 21 C 5.763915 3.429833 5.731461 4.208819 1.345707 22 C 1.710457 6.013453 10.140194 5.030965 5.799826 23 C 7.480061 3.595036 1.344097 4.997551 4.859233 24 C 3.975743 7.678281 11.131121 5.174407 6.774551 25 C 6.931948 5.056656 6.174675 4.065093 2.089836 26 C 4.688140 8.733089 12.415665 6.487289 7.791385 27 C 4.985198 8.160899 11.110199 5.011693 7.058407 28 C 6.063046 10.023925 13.530476 7.444206 8.884436 29 C 6.297785 9.527936 12.337784 6.194250 8.246677 30 C 6.763964 10.390515 13.503730 7.325437 9.096727 31 C 8.182749 11.783142 14.765689 8.563185 10.367038 32 H 2.792889 2.385622 6.101498 3.303161 4.044611 33 H 3.170727 3.894366 7.418011 2.544264 2.078361 34 H 3.159266 2.315031 6.433300 3.354287 2.058545 35 H 4.442210 4.962317 6.901544 2.519119 5.198549 36 H 4.846529 3.917792 5.433101 3.122884 5.125823 37 H 3.965206 4.653359 7.072527 3.840536 5.918642 38 H 5.097986 4.559328 6.330029 0.973976 2.528452 39 H 6.396898 4.495145 4.500411 2.338441 3.880011 40 H 6.952673 2.578859 2.611389 5.840523 5.016284 41 H 8.319104 5.198100 2.599148 4.766012 5.402012 42 H 5.636938 2.990412 5.759599 4.855073 2.130740 43 H 2.444029 6.817237 11.098088 6.060479 6.588689 44 H 7.884744 6.059585 6.604918 4.669083 3.130848 45 H 4.405449 8.662020 12.625358 6.919370 7.888495 46 H 4.927613 7.578736 10.211655 4.179034 6.524063 47 H 6.756452 10.859587 14.509832 8.451511 9.721405 48 H 7.127401 10.036990 12.483227 6.418868 8.668245 6 7 8 9 10 6 N 0.000000 7 N 5.281693 0.000000 8 N 7.123531 2.269367 0.000000 9 N 7.620421 11.148505 13.292060 0.000000 10 C 3.259159 2.981979 4.402160 10.470690 0.000000 11 C 2.489794 4.477586 5.835820 10.057951 1.558287 12 C 3.659923 2.431540 3.608358 10.605829 1.545997 13 C 4.680335 3.328996 4.134252 11.885813 1.529504 14 C 2.976540 5.407237 6.876195 10.042660 2.541748 15 C 1.301284 4.944954 6.489807 8.878581 2.539410 16 C 5.548542 4.138689 4.252898 12.993420 2.566582 17 C 5.484171 3.631190 4.466974 12.256672 2.548476 18 C 1.377938 6.116678 7.904834 6.863512 4.428001 19 C 6.872892 5.025028 4.695767 14.280212 3.858785 20 C 6.819366 4.603446 4.891355 13.600144 3.841541 21 C 6.175807 2.211263 1.325281 12.731291 3.512715 22 C 2.318802 6.444577 7.935833 7.765244 4.747802 23 C 7.395736 5.195175 4.979273 14.531176 4.325229 24 C 2.452586 6.936897 8.888653 5.399741 5.566847 25 C 6.593205 1.327936 1.355617 12.340553 4.068902 26 C 3.742589 7.995521 9.862502 4.835582 6.807022 27 C 2.837169 6.980059 9.102793 4.836134 5.720615 28 C 4.878959 8.939954 10.898094 3.515339 7.934989 29 C 4.221682 8.040505 10.212948 3.514667 7.021055 30 C 5.078949 8.967751 11.067162 2.592878 8.036582 31 C 6.469158 10.140913 12.270649 1.169457 9.362344 32 H 3.324341 4.946053 5.916705 10.938142 2.137618 33 H 3.110483 2.718536 4.223499 9.653347 2.161710 34 H 4.064658 3.309014 3.924255 11.197991 2.202350 35 H 2.751696 5.345403 7.080146 9.272049 2.816122 36 H 4.023558 5.499481 6.754033 11.014411 2.759549 37 H 3.183915 6.416887 7.837555 10.016939 3.494598 38 H 3.847723 2.036862 4.123640 9.899426 1.933686 39 H 5.242455 3.560212 4.832166 11.546803 2.715861 40 H 7.614600 5.835676 5.194841 15.125445 4.720060 41 H 7.550591 5.201537 5.516108 13.996079 4.713409 42 H 6.478871 3.238624 2.155979 13.283308 3.897433 43 H 3.361842 7.264320 8.657295 7.724548 5.755523 44 H 7.321259 2.102273 2.148446 12.601388 4.910021 45 H 4.100897 8.246489 9.946144 5.638851 7.039004 46 H 2.460559 6.378307 8.540402 5.654824 5.005708 47 H 5.844777 9.812971 11.704259 3.497247 8.886405 48 H 4.853569 8.319685 10.552204 3.495750 7.398261 11 12 13 14 15 11 C 0.000000 12 C 2.545347 0.000000 13 C 2.525331 2.527104 0.000000 14 C 1.524859 3.897323 3.047873 0.000000 15 C 1.501421 2.899767 3.863353 2.487656 0.000000 16 C 3.175759 3.077124 1.395128 3.822338 4.502576 17 C 3.561259 3.647990 1.396615 3.590919 4.895122 18 C 3.667806 4.463713 5.896510 4.266656 2.218634 19 C 4.456046 4.380400 2.452253 4.842987 5.841955 20 C 4.740955 4.805615 2.441075 4.652802 6.155238 21 C 4.798385 2.532137 3.405688 5.982880 5.409385 22 C 3.907405 4.484248 6.149854 4.791959 2.435369 23 C 5.077696 5.074341 2.795794 5.165074 6.528004 24 C 4.932270 5.639551 7.049593 5.295339 3.579941 25 C 5.598093 3.472707 4.017661 6.504573 6.180167 26 C 6.159977 6.686730 8.310158 6.611332 4.721907 27 C 5.226554 6.042537 7.130967 5.283661 4.131414 28 C 7.355521 7.864199 9.434641 7.671604 5.972229 29 C 6.590242 7.322383 8.409736 6.556472 5.515667 30 C 7.549029 8.152057 9.487583 7.655947 6.312844 31 C 8.920493 9.489941 10.793079 8.952145 7.719163 32 H 1.095896 2.801654 2.645040 2.151075 2.110017 33 H 2.852233 1.093756 3.456541 4.185972 2.642364 34 H 2.733287 1.090682 2.894196 4.204514 3.054440 35 H 2.161880 4.182048 3.502906 1.090971 2.748122 36 H 2.167803 4.228270 2.672136 1.092991 3.441478 37 H 2.163331 4.700657 4.000064 1.092167 2.729074 38 H 3.222062 2.433489 2.692836 3.768542 3.741710 39 H 3.743240 3.894028 2.131559 3.592854 4.909189 40 H 5.173230 5.056485 3.427954 5.630682 6.493281 41 H 5.621072 5.718483 3.426268 5.354129 7.006995 42 H 4.940957 2.866224 3.708212 6.203213 5.551314 43 H 4.942756 5.336070 7.143693 5.843127 3.495907 44 H 6.458125 4.455894 4.812905 7.234425 7.034340 45 H 6.337664 6.752682 8.532971 6.953694 4.843008 46 H 4.581369 5.543308 6.331314 4.472407 3.732721 47 H 8.292681 8.714874 10.397330 8.667391 6.866175 48 H 7.060275 7.833510 8.699343 6.855018 6.152027 16 17 18 19 20 16 C 0.000000 17 C 2.371291 0.000000 18 C 6.655975 6.785510 0.000000 19 C 1.385036 2.785702 8.014440 0.000000 20 C 2.757752 1.391128 8.125610 2.427333 0.000000 21 C 3.401052 4.127281 6.923548 4.113159 4.741370 22 C 6.648589 7.239609 1.376699 8.009876 8.519041 23 C 2.366306 2.385841 8.640846 1.387362 1.386606 24 C 7.941010 7.779529 1.463895 9.287151 9.147662 25 C 4.566394 4.128785 7.413810 5.155893 4.760192 26 C 9.123554 9.107831 2.503405 10.489845 10.478028 27 C 8.195492 7.622880 2.482199 9.482265 8.981352 28 C 10.335550 10.121510 3.772487 11.691108 11.500420 29 C 9.522833 8.802481 3.759236 10.792272 10.148778 30 C 10.524063 9.993224 4.270655 11.837847 11.359645 31 C 11.873211 11.218255 5.694064 13.171588 12.572970 32 H 2.771944 3.860171 4.307496 4.003385 4.834182 33 H 4.134254 4.467005 3.698008 5.457716 5.719073 34 H 2.952374 4.199655 4.724697 4.237409 5.201966 35 H 4.539254 3.777923 4.084046 5.555801 4.933814 36 H 3.349608 2.966235 5.334100 4.133207 3.813129 37 H 4.556381 4.597169 4.285266 5.520738 5.550673 38 H 3.974045 2.854412 4.934291 5.021243 4.166487 39 H 3.352850 1.084765 6.559367 3.870429 2.148473 40 H 2.153590 3.868399 8.679975 1.082752 3.412893 41 H 3.841329 2.165400 8.883778 3.402167 1.083671 42 H 3.306680 4.620412 7.160271 3.949800 5.120850 43 H 7.561633 8.271441 2.221409 8.914733 9.539528 44 H 5.447775 4.658509 8.147382 5.912671 5.173651 45 H 9.206807 9.460157 2.733653 10.582488 10.811068 46 H 7.468645 6.705661 2.674496 8.703306 8.042765 47 H 11.247791 11.132342 4.647637 12.615189 12.512881 48 H 9.894427 8.925821 4.628870 11.104672 10.231693 21 22 23 24 25 21 C 0.000000 22 C 6.829580 0.000000 23 C 4.712479 8.830151 0.000000 24 C 8.026632 2.531926 9.800281 0.000000 25 C 2.087888 7.663685 5.218596 8.240642 0.000000 26 C 8.986724 3.010154 11.079803 1.404559 9.261123 27 C 8.379014 3.777848 9.802839 1.404028 8.284476 28 C 10.111801 4.392863 12.197052 2.426378 10.191700 29 C 9.573888 4.954300 11.044474 2.426680 9.309192 30 C 10.387418 5.210140 12.189946 2.806864 10.221241 31 C 11.661051 6.609134 13.463901 4.230284 11.360359 32 H 4.769283 4.220755 4.864445 5.680612 5.927714 33 H 3.261706 3.776536 6.106550 4.770148 3.893221 34 H 2.650213 4.433278 5.189192 6.035088 4.135267 35 H 6.310871 4.898955 5.690197 4.866189 6.504048 36 H 5.949607 5.809772 4.299549 6.363487 6.446800 37 H 6.865207 4.714534 5.933866 5.295878 7.529653 38 H 3.740132 5.586572 5.064329 5.679809 3.226775 39 H 4.611598 7.203507 3.373449 7.386141 4.188681 40 H 4.580535 8.529123 2.162878 10.014015 5.866391 41 H 5.565653 9.384060 2.144892 9.807674 5.254983 42 H 1.081396 6.872028 4.809526 8.372130 3.148971 43 H 7.544010 1.080711 9.798200 2.938111 8.440138 44 H 3.132430 8.505882 5.763848 8.848557 1.081008 45 H 8.994839 2.702896 11.293117 2.164295 9.476120 46 H 7.860016 4.051108 8.925205 2.148090 7.681751 47 H 10.907396 5.049354 13.172515 3.409734 11.037053 48 H 10.010080 5.899644 11.225826 3.410381 9.555419 26 27 28 29 30 26 C 0.000000 27 C 2.414858 0.000000 28 C 1.383394 2.789090 0.000000 29 C 2.788933 1.384599 2.427945 0.000000 30 C 2.413513 2.413587 1.404873 1.403639 0.000000 31 C 3.714626 3.715241 2.451286 2.450741 1.423421 32 H 6.801645 6.138726 8.069409 7.517067 8.391011 33 H 5.746281 5.232807 6.893534 6.470454 7.216622 34 H 6.978869 6.630183 8.243397 7.949871 8.682531 35 H 6.243953 4.595906 7.172176 5.786930 6.984377 36 H 7.691950 6.284493 8.739127 7.523852 8.673492 37 H 6.527485 5.375552 7.590378 6.621122 7.638812 38 H 6.927793 5.493051 7.831092 6.589515 7.690471 39 H 8.742657 7.056290 9.650423 8.146087 9.392319 40 H 11.160550 10.311470 12.408519 11.647624 12.640876 41 H 11.165130 9.507582 12.113575 10.597499 11.862862 42 H 9.275399 8.864431 10.475678 10.112743 10.866707 43 H 2.893670 4.318054 4.226698 5.310438 5.280678 44 H 9.868278 8.761332 10.700423 9.684213 10.622682 45 H 1.085524 3.404403 2.130846 3.874408 3.391355 46 H 3.394257 1.084493 3.873515 2.146104 3.399776 47 H 2.146094 3.873847 1.084768 3.410371 2.159664 48 H 3.873850 2.147712 3.410408 1.084930 2.158192 31 32 33 34 35 31 C 0.000000 32 H 9.786406 0.000000 33 H 8.542903 3.312197 0.000000 34 H 10.058555 2.565102 1.776642 0.000000 35 H 8.218002 3.060435 4.286155 4.714882 0.000000 36 H 9.943281 2.496436 4.740472 4.513617 1.773199 37 H 8.929712 2.487176 4.911733 4.842352 1.770640 38 H 8.877500 4.030784 2.560929 3.493400 3.464451 39 H 10.550795 4.310741 4.500690 4.652848 3.455327 40 H 14.000035 4.536750 6.138552 4.708005 6.439180 41 H 13.013419 5.809699 6.567479 6.204755 5.485850 42 H 12.184334 4.673891 3.656490 2.544828 6.692476 43 H 6.608155 5.157126 4.584555 5.188167 5.964097 44 H 11.679181 6.870071 4.781254 5.187267 7.118113 45 H 4.580060 6.829886 5.822528 6.886453 6.743438 46 H 4.593952 5.574548 4.861467 6.218300 3.671262 47 H 2.674333 8.946680 7.719934 9.030391 8.213253 48 H 2.673214 8.048702 7.041078 8.551373 5.968785 36 37 38 39 40 36 H 0.000000 37 H 1.771056 0.000000 38 H 3.968201 4.804773 0.000000 39 H 3.117213 4.647816 2.381690 0.000000 40 H 4.947171 6.184769 5.997905 4.953098 0.000000 41 H 4.479750 6.245847 4.718469 2.499417 4.300265 42 H 6.157471 6.976945 4.550469 5.269248 4.179591 43 H 6.856153 5.696486 6.559338 8.254985 9.368296 44 H 7.139543 8.291780 3.748779 4.557202 6.651877 45 H 8.034306 6.818189 7.356668 9.206067 11.167278 46 H 5.409556 4.673528 4.710589 6.088254 9.580687 47 H 9.744533 8.545399 8.812931 10.687133 13.296061 48 H 7.740268 6.971370 6.776627 8.169728 12.013921 41 42 43 44 45 41 H 0.000000 42 H 6.034385 0.000000 43 H 10.423367 7.520967 0.000000 44 H 5.466167 4.165395 9.284216 0.000000 45 H 11.572572 9.171259 2.215675 10.156728 0.000000 46 H 8.519823 8.394243 4.799363 8.135323 4.297712 47 H 13.148802 11.230873 4.670008 11.550275 2.454565 48 H 10.575368 10.625009 6.335724 9.832710 4.959303 46 47 48 46 H 0.000000 47 H 4.958281 0.000000 48 H 2.479141 4.305641 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): 0.2935987 0.0605736 0.0594228 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 3102.0006250156 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= 0.000011 -0.000010 0.000032 Rot= 1.000000 -0.000020 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2669 3. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942762 A.U. after 6 cycles NFock= 6 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 0.000000328 -0.000007282 -0.000002634 2 9 -0.000001012 -0.000004079 -0.000000464 3 9 0.000007941 0.000003025 0.000000032 4 8 -0.000003057 0.000002439 0.000005169 5 7 0.000007583 -0.000012463 -0.000012763 6 7 0.000003917 -0.000000709 -0.000006772 7 7 0.000008202 0.000000949 0.000012078 8 7 -0.000000549 0.000002897 0.000007657 9 7 0.000003659 0.000003023 -0.000000467 10 6 0.000004527 0.000004394 -0.000004170 11 6 -0.000002773 -0.000004107 -0.000003247 12 6 -0.000005838 0.000002623 0.000006254 13 6 -0.000000393 0.000002087 0.000002369 14 6 0.000000561 -0.000001187 -0.000004484 15 6 -0.000001167 -0.000001290 0.000004860 16 6 -0.000005402 -0.000001158 -0.000004512 17 6 -0.000002608 0.000002619 -0.000004404 18 6 -0.000005146 -0.000004287 -0.000001073 19 6 0.000008805 -0.000000477 0.000004039 20 6 0.000003523 0.000004069 -0.000000470 21 6 -0.000005828 0.000006614 0.000006475 22 6 0.000003358 -0.000000565 -0.000001478 23 6 -0.000011151 0.000000217 -0.000008570 24 6 0.000001991 0.000000123 0.000002388 25 6 -0.000010280 -0.000007120 0.000006345 26 6 -0.000000594 -0.000002000 0.000003487 27 6 0.000001199 0.000002301 -0.000004847 28 6 0.000003832 -0.000000912 0.000005602 29 6 -0.000002290 0.000002185 -0.000001296 30 6 -0.000000019 0.000000938 -0.000002922 31 6 -0.000006091 0.000003083 0.000008516 32 1 0.000000774 0.000000155 -0.000004384 33 1 -0.000001380 -0.000002642 0.000000831 34 1 0.000001714 -0.000002961 0.000000384 35 1 0.000001918 0.000003690 -0.000003903 36 1 0.000001962 0.000002832 -0.000003157 37 1 -0.000000098 0.000002257 -0.000004869 38 1 -0.000000574 0.000000614 0.000001260 39 1 0.000001086 0.000004448 0.000000280 40 1 -0.000001748 -0.000001896 -0.000003885 41 1 0.000000551 0.000004523 -0.000001841 42 1 0.000001377 -0.000004027 0.000000920 43 1 -0.000001175 -0.000005288 -0.000000849 44 1 0.000000841 0.000000055 0.000007387 45 1 -0.000000383 -0.000003145 -0.000001504 46 1 0.000000591 0.000002755 0.000000357 47 1 -0.000000765 -0.000001816 0.000001329 48 1 0.000000077 0.000004494 0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012763 RMS 0.000004195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008397 RMS 0.000001961 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= -8.71D-09 DEPred=-1.31D-08 R= 6.64D-01 Trust test= 6.64D-01 RLast= 2.03D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00241 0.00474 0.00506 0.00733 Eigenvalues --- 0.00872 0.00996 0.01311 0.01500 0.01562 Eigenvalues --- 0.01757 0.01801 0.01829 0.02028 0.02038 Eigenvalues --- 0.02042 0.02116 0.02124 0.02133 0.02148 Eigenvalues --- 0.02171 0.02172 0.02193 0.02207 0.02213 Eigenvalues --- 0.02226 0.02239 0.02256 0.02260 0.02271 Eigenvalues --- 0.02365 0.02459 0.02485 0.02669 0.02782 Eigenvalues --- 0.03863 0.04325 0.04935 0.05070 0.05451 Eigenvalues --- 0.05628 0.05668 0.05704 0.05842 0.06084 Eigenvalues --- 0.07285 0.07518 0.08292 0.09288 0.12702 Eigenvalues --- 0.14761 0.15728 0.15937 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16027 0.16034 0.16108 0.16216 0.17174 Eigenvalues --- 0.17496 0.19072 0.19538 0.21420 0.22017 Eigenvalues --- 0.22530 0.22777 0.23346 0.23488 0.23980 Eigenvalues --- 0.24243 0.24316 0.24626 0.24832 0.24978 Eigenvalues --- 0.25018 0.25210 0.25719 0.26038 0.27015 Eigenvalues --- 0.27759 0.28273 0.29247 0.29853 0.30655 Eigenvalues --- 0.31801 0.32311 0.33029 0.33705 0.34341 Eigenvalues --- 0.34382 0.34521 0.34600 0.34882 0.35290 Eigenvalues --- 0.35321 0.35381 0.35403 0.35509 0.35568 Eigenvalues --- 0.35654 0.35806 0.35856 0.35949 0.36306 Eigenvalues --- 0.36848 0.39421 0.41445 0.41972 0.42229 Eigenvalues --- 0.42945 0.43186 0.44867 0.45042 0.46060 Eigenvalues --- 0.46514 0.46700 0.47005 0.47068 0.47547 Eigenvalues --- 0.47841 0.48219 0.48531 0.50807 0.51511 Eigenvalues --- 0.52162 0.52912 0.54443 0.55834 0.60390 Eigenvalues --- 0.62005 0.65384 1.22445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.22087436D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23629 -0.14049 -0.14547 0.01629 0.03338 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31805 -0.00000 -0.00003 0.00002 -0.00001 3.31804 R2 3.23230 0.00000 0.00002 -0.00001 0.00001 3.23230 R3 2.56461 0.00000 -0.00000 0.00000 0.00000 2.56461 R4 2.53998 -0.00001 -0.00001 -0.00001 -0.00002 2.53996 R5 2.66853 -0.00001 0.00000 -0.00001 -0.00000 2.66852 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57211 -0.00001 0.00000 -0.00001 -0.00001 2.57210 R8 2.73785 -0.00001 -0.00001 -0.00001 -0.00001 2.73784 R9 2.54302 0.00001 -0.00000 0.00002 0.00001 2.54303 R10 2.45907 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60393 -0.00000 -0.00001 0.00000 -0.00001 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00001 2.50944 R13 2.50442 -0.00000 -0.00000 -0.00000 -0.00000 2.50441 R14 2.56174 -0.00000 -0.00001 -0.00000 -0.00001 2.56174 R15 2.20995 0.00000 -0.00000 0.00000 0.00000 2.20996 R16 2.94474 0.00000 -0.00001 0.00003 0.00001 2.94475 R17 2.92151 0.00000 0.00001 -0.00001 0.00000 2.92151 R18 2.89034 0.00000 0.00002 -0.00001 0.00001 2.89035 R19 2.88157 -0.00000 0.00001 -0.00001 0.00000 2.88157 R20 2.83727 0.00000 0.00001 0.00000 0.00001 2.83728 R21 2.07094 -0.00000 0.00001 -0.00001 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 -0.00000 0.00000 -0.00000 2.06109 R24 2.63641 0.00000 0.00001 -0.00001 0.00000 2.63641 R25 2.63922 0.00000 -0.00001 0.00001 0.00000 2.63922 R26 2.06164 0.00000 -0.00000 0.00001 0.00000 2.06164 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 -0.00001 -0.00000 -0.00001 2.61733 R30 2.62885 -0.00000 0.00001 -0.00001 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76636 0.00000 0.00001 -0.00001 0.00000 2.76636 R34 2.62174 0.00000 0.00001 0.00000 0.00001 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 -0.00001 0.00001 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00001 -0.00000 2.04354 R39 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 0.00000 -0.00000 0.00000 -0.00000 2.65423 R41 2.65323 0.00000 0.00000 0.00000 0.00001 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 -0.00000 0.00000 -0.00000 2.61423 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 -0.00000 -0.00000 -0.00000 -0.00001 2.61651 R46 2.04940 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R47 2.65482 0.00000 0.00000 0.00001 0.00001 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 0.00000 2.04991 R49 2.65249 0.00000 -0.00000 0.00001 0.00000 2.65250 R50 2.05022 0.00000 0.00000 -0.00000 0.00000 2.05022 R51 2.68988 -0.00000 0.00000 -0.00001 -0.00001 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 0.00000 1.55788 A2 1.86453 0.00000 -0.00001 0.00001 0.00000 1.86453 A3 2.09111 0.00000 0.00002 -0.00001 0.00001 2.09112 A4 1.91210 -0.00000 0.00001 -0.00001 -0.00000 1.91210 A5 2.26736 0.00000 -0.00002 0.00002 -0.00000 2.26735 A6 1.95082 -0.00000 0.00000 -0.00001 -0.00001 1.95082 A7 1.78019 -0.00000 -0.00000 -0.00000 -0.00000 1.78018 A8 1.78540 -0.00000 0.00001 -0.00002 -0.00001 1.78539 A9 1.86455 0.00000 0.00001 0.00000 0.00001 1.86456 A10 1.89862 -0.00000 -0.00000 -0.00001 -0.00001 1.89861 A11 1.93303 -0.00000 0.00001 -0.00002 -0.00001 1.93302 A12 1.92262 0.00000 -0.00001 0.00002 0.00002 1.92264 A13 1.91525 -0.00000 -0.00001 -0.00000 -0.00001 1.91524 A14 1.92871 0.00000 0.00000 -0.00000 0.00000 1.92872 A15 1.93820 0.00000 0.00001 -0.00000 0.00001 1.93821 A16 1.95781 0.00000 -0.00000 0.00002 0.00001 1.95782 A17 1.84967 -0.00000 -0.00001 -0.00000 -0.00001 1.84966 A18 1.92985 -0.00000 0.00000 -0.00003 -0.00002 1.92983 A19 1.90647 0.00000 0.00001 0.00001 0.00001 1.90648 A20 1.87857 0.00000 -0.00000 0.00001 0.00000 1.87858 A21 1.93254 -0.00000 0.00001 -0.00003 -0.00002 1.93252 A22 1.89988 0.00000 0.00002 -0.00002 0.00000 1.89988 A23 1.87577 0.00000 -0.00002 0.00003 0.00002 1.87579 A24 1.89789 -0.00000 0.00001 -0.00003 -0.00003 1.89787 A25 1.95712 0.00000 -0.00001 0.00004 0.00003 1.95714 A26 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A27 2.14040 0.00001 -0.00000 0.00001 0.00001 2.14041 A28 2.11306 -0.00001 0.00000 -0.00001 -0.00001 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 0.00000 2.02968 A30 1.92638 -0.00000 -0.00002 0.00001 -0.00001 1.92637 A31 1.93250 -0.00000 -0.00000 0.00000 -0.00000 1.93250 A32 1.92715 -0.00000 0.00000 -0.00001 -0.00001 1.92714 A33 1.89486 0.00000 0.00001 0.00000 0.00001 1.89487 A34 1.89190 0.00000 0.00001 -0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00001 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11144 0.00000 0.00002 0.00001 0.00002 2.11146 A38 2.18485 -0.00000 -0.00002 -0.00001 -0.00002 2.18483 A39 2.07744 0.00000 0.00000 -0.00000 0.00000 2.07744 A40 2.04527 -0.00000 0.00001 -0.00000 0.00000 2.04527 A41 2.16040 -0.00000 -0.00001 0.00000 -0.00000 2.16039 A42 2.13354 0.00000 0.00000 -0.00000 0.00000 2.13354 A43 2.05717 -0.00000 -0.00001 0.00000 -0.00001 2.05716 A44 2.09246 0.00000 0.00001 -0.00000 0.00001 2.09247 A45 2.00115 0.00000 0.00000 0.00001 0.00001 2.00116 A46 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A47 2.20009 -0.00000 -0.00000 -0.00001 -0.00001 2.20008 A48 2.04542 0.00000 0.00001 -0.00000 0.00001 2.04543 A49 2.11283 0.00000 0.00000 0.00001 0.00001 2.11284 A50 2.12493 -0.00000 -0.00001 -0.00001 -0.00002 2.12492 A51 2.06630 -0.00000 -0.00000 0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 0.00000 0.00000 -0.00000 0.00000 2.09475 A54 1.93131 0.00000 -0.00001 0.00002 0.00001 1.93132 A55 2.13636 -0.00000 0.00001 -0.00002 -0.00001 2.13635 A56 2.21546 -0.00000 0.00000 0.00000 0.00001 2.21547 A57 1.92800 -0.00000 -0.00001 0.00000 -0.00001 1.92799 A58 2.10416 -0.00000 0.00001 -0.00001 0.00000 2.10416 A59 2.25096 0.00000 0.00000 0.00001 0.00001 2.25096 A60 2.06812 -0.00000 -0.00001 0.00000 -0.00000 2.06812 A61 2.08403 0.00000 0.00001 -0.00000 0.00001 2.08403 A62 2.13104 -0.00000 -0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 -0.00000 -0.00000 -0.00000 -0.00001 2.12132 A64 2.09206 -0.00000 0.00000 -0.00000 -0.00000 2.09206 A65 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A66 2.01553 0.00000 -0.00001 0.00002 0.00001 2.01553 A67 2.11546 -0.00000 -0.00000 -0.00001 -0.00001 2.11545 A68 2.15217 -0.00000 0.00001 -0.00001 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 0.00000 -0.00000 0.00000 0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 -0.00001 0.00000 -0.00000 2.11121 A73 2.07337 0.00000 -0.00000 0.00000 -0.00000 2.07337 A74 2.09860 0.00000 0.00001 -0.00000 0.00001 2.09861 A75 2.09265 -0.00000 0.00000 -0.00001 -0.00001 2.09264 A76 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 0.00000 -0.00000 0.00001 0.00000 2.09054 A78 2.09279 -0.00000 0.00001 -0.00001 -0.00000 2.09279 A79 2.10067 0.00000 -0.00000 0.00000 0.00000 2.10067 A80 2.08973 0.00000 -0.00000 0.00001 0.00000 2.08973 A81 2.08829 0.00000 -0.00001 0.00001 0.00001 2.08830 A82 2.09708 -0.00000 0.00000 -0.00001 -0.00001 2.09707 A83 2.09782 -0.00000 0.00000 -0.00001 -0.00000 2.09782 A84 3.14207 0.00000 0.00004 0.00001 0.00004 3.14211 A85 3.14213 0.00000 -0.00000 0.00005 0.00005 3.14217 D1 0.00795 0.00000 0.00000 0.00004 0.00004 0.00799 D2 -3.12936 0.00000 -0.00000 -0.00001 -0.00001 -3.12937 D3 -0.00647 -0.00000 -0.00000 -0.00002 -0.00002 -0.00649 D4 -3.13644 -0.00000 0.00001 0.00000 0.00001 -3.13644 D5 -2.87880 -0.00000 -0.00011 -0.00000 -0.00012 -2.87891 D6 -0.80373 -0.00000 -0.00012 0.00002 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-3.13571 -0.00000 0.00001 -0.00001 -0.00000 -3.13571 D81 0.00109 0.00000 0.00000 -0.00000 0.00000 0.00109 D82 -3.14039 0.00000 -0.00001 0.00002 0.00001 -3.14038 D83 3.13656 -0.00000 0.00001 -0.00001 -0.00000 3.13655 D84 -0.00493 0.00000 -0.00000 0.00000 0.00000 -0.00492 D85 0.00415 0.00000 0.00000 0.00000 0.00001 0.00415 D86 3.13287 -0.00000 -0.00001 -0.00002 -0.00003 3.13285 D87 -3.13319 0.00000 0.00001 -0.00000 0.00001 -3.13318 D88 -0.00447 -0.00000 0.00000 -0.00003 -0.00002 -0.00449 D89 3.13608 -0.00000 -0.00006 -0.00006 -0.00012 3.13596 D90 -0.00590 -0.00000 -0.00006 -0.00006 -0.00012 -0.00602 D91 -0.00994 -0.00000 -0.00007 -0.00005 -0.00013 -0.01007 D92 3.13126 -0.00000 -0.00007 -0.00005 -0.00013 3.13114 D93 3.14121 -0.00000 0.00000 -0.00001 -0.00000 3.14121 D94 -0.00182 -0.00000 0.00000 -0.00001 -0.00000 -0.00182 D95 -0.00260 0.00000 0.00001 -0.00001 0.00000 -0.00260 D96 3.13755 0.00000 0.00001 -0.00001 0.00000 3.13756 D97 3.13970 0.00000 -0.00001 0.00001 -0.00000 3.13969 D98 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3.14081 D116 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14074 0.00000 0.00000 0.00000 0.00001 -3.14073 D120 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D121 -0.00066 0.00000 -0.00000 0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000774 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-2.861570D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761194 -1.457033 2.590312 2 9 0 -3.561132 -1.044701 1.720211 3 9 0 -6.948511 -0.992381 -1.519437 4 8 0 -0.807984 0.397027 -1.196123 5 7 0 -2.255530 1.996880 0.865944 6 7 0 1.600540 -1.023711 0.196353 7 7 0 -2.029895 2.790382 -0.216657 8 7 0 -3.937169 3.410118 0.845554 9 7 0 8.793564 0.589306 -1.734750 10 6 0 -1.523642 -0.146188 -0.106702 11 6 0 -0.842375 -1.501548 0.249888 12 6 0 -1.426859 0.829511 1.088604 13 6 0 -2.985990 -0.386914 -0.484836 14 6 0 -0.759821 -2.411072 -0.971238 15 6 0 0.517035 -1.309855 0.857781 16 6 0 -3.939228 -0.822950 0.435813 17 6 0 -3.439788 -0.164518 -1.786813 18 6 0 2.689764 -0.895461 1.030528 19 6 0 -5.271964 -1.033585 0.123153 20 6 0 -4.766659 -0.363299 -2.154420 21 6 0 -3.398596 2.372008 1.468956 22 6 0 2.417487 -1.094047 2.365341 23 6 0 -5.661059 -0.795851 -1.187144 24 6 0 3.997972 -0.576519 0.456192 25 6 0 -3.067744 3.617692 -0.173613 26 6 0 5.138212 -0.428390 1.262851 27 6 0 4.130968 -0.412493 -0.931868 28 6 0 6.369448 -0.129107 0.707635 29 6 0 5.357884 -0.113195 -1.499500 30 6 0 6.490349 0.031013 -0.682840 31 6 0 7.754832 0.337791 -1.259978 32 1 0 -1.481375 -1.970437 1.006730 33 1 0 -0.386750 1.149894 1.197351 34 1 0 -1.753173 0.369447 2.022117 35 1 0 -0.119335 -1.965727 -1.733909 36 1 0 -1.751753 -2.572781 -1.400825 37 1 0 -0.343278 -3.382291 -0.695465 38 1 0 -1.066860 1.333454 -1.264781 39 1 0 -2.718466 0.169077 -2.525138 40 1 0 -5.975988 -1.367767 0.874836 41 1 0 -5.107118 -0.188480 -3.168259 42 1 0 -3.781950 1.870926 2.347232 43 1 0 3.091562 -1.057575 3.209276 44 1 0 -3.188787 4.403001 -0.906564 45 1 0 5.064458 -0.547793 2.339263 46 1 0 3.252345 -0.524395 -1.557666 47 1 0 7.243128 -0.017327 1.340809 48 1 0 5.449635 0.010682 -2.573424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428273 0.000000 3 F 8.749029 4.687472 0.000000 4 O 4.498550 4.261855 6.304051 0.000000 5 N 4.899346 3.418418 6.053907 2.984467 0.000000 6 N 2.573579 5.381955 8.719587 3.123856 4.943844 7 N 5.806014 4.561141 6.340293 2.860169 1.361096 8 N 6.986270 4.555419 5.834669 4.799892 2.196717 9 N 9.349472 12.932333 15.822801 9.618566 11.437979 10 C 3.769970 2.880330 5.669310 1.412122 2.464638 11 C 2.837429 3.124451 6.377669 2.386780 3.823026 12 C 3.502998 2.909762 6.372582 2.406247 1.448801 13 C 4.964179 2.371857 4.139875 2.421611 2.835605 14 C 3.988524 4.118035 6.372840 2.817501 5.004241 15 C 1.755830 4.176786 7.841323 2.981215 4.315285 16 C 5.209405 1.357132 3.592701 3.735806 3.312294 17 C 6.203070 3.617826 3.614967 2.755111 3.620943 18 C 2.543162 6.290599 9.970360 4.343126 5.731375 19 C 6.531859 2.340441 2.347469 4.869729 4.339854 20 C 7.366540 4.114653 2.357844 4.143372 4.582446 21 C 5.763927 3.429788 5.731623 4.208856 1.345713 22 C 1.710461 6.013528 10.140205 5.031003 5.799924 23 C 7.480086 3.595043 1.344089 4.997537 4.859233 24 C 3.975740 7.678346 11.131108 5.174472 6.774701 25 C 6.932020 5.056472 6.174493 4.065062 2.089833 26 C 4.688128 8.733132 12.415638 6.487304 7.791462 27 C 4.985198 8.160981 11.110193 5.011827 7.058652 28 C 6.063033 10.023973 13.530452 7.444236 8.884544 29 C 6.297779 9.528016 12.337777 6.194376 8.246928 30 C 6.763950 10.390577 13.503710 7.325510 9.096910 31 C 8.182732 11.783202 14.765669 8.563259 10.367231 32 H 2.792926 2.385672 6.101450 3.303166 4.044594 33 H 3.170834 3.894397 7.418018 2.544203 2.078354 34 H 3.159260 2.315097 6.433406 3.354282 2.058552 35 H 4.442184 4.962379 6.901525 2.519138 5.198541 36 H 4.846543 3.917876 5.433050 3.122877 5.125801 37 H 3.965200 4.653429 7.072461 3.840554 5.918630 38 H 5.098074 4.559297 6.329943 0.973975 2.528450 39 H 6.396882 4.495145 4.500411 2.338414 3.880027 40 H 6.952731 2.578869 2.611371 5.840517 5.016247 41 H 8.319103 5.198108 2.599153 4.765993 5.402051 42 H 5.636894 2.990451 5.759928 4.855124 2.130736 43 H 2.444033 6.817318 11.098111 6.060518 6.588801 44 H 7.884827 6.059376 6.604641 4.669035 3.130841 45 H 4.405430 8.662040 12.625318 6.919336 7.888488 46 H 4.927613 7.578830 10.211657 4.179235 6.524370 47 H 6.756439 10.859625 14.509802 8.451516 9.721472 48 H 7.127400 10.037084 12.483231 6.419035 8.668552 6 7 8 9 10 6 N 0.000000 7 N 5.281850 0.000000 8 N 7.123659 2.269374 0.000000 9 N 7.620406 11.148839 13.292348 0.000000 10 C 3.259202 2.981917 4.402183 10.470732 0.000000 11 C 2.489785 4.477559 5.835840 10.057921 1.558294 12 C 3.660012 2.431538 3.608360 10.605945 1.545998 13 C 4.680361 3.328851 4.134263 11.885839 1.529508 14 C 2.976465 5.407181 6.876228 10.042529 2.541760 15 C 1.301287 4.945019 6.489856 8.878567 2.539431 16 C 5.548573 4.138531 4.252853 12.993452 2.566590 17 C 5.484165 3.631063 4.467075 12.256666 2.548475 18 C 1.377935 6.116870 7.904965 6.863502 4.428035 19 C 6.872901 5.024859 4.695747 14.280219 3.858786 20 C 6.819347 4.603315 4.891479 13.600119 3.841542 21 C 6.175903 2.211260 1.325279 12.731478 3.512757 22 C 2.318805 6.444743 7.935925 7.765228 4.747834 23 C 7.395729 5.195023 4.979340 14.531162 4.325233 24 C 2.452587 6.937142 8.888832 5.399729 5.566889 25 C 6.593358 1.327941 1.355613 12.340944 4.068848 26 C 3.742585 7.995698 9.862596 4.835588 6.807026 27 C 2.837171 6.980413 9.103099 4.836116 5.720702 28 C 4.878956 8.940173 10.898233 3.515352 7.935005 29 C 4.221682 8.040879 10.213277 3.514647 7.021138 30 C 5.078943 8.968055 11.067406 2.592876 8.036628 31 C 6.469150 10.141233 12.270914 1.169458 9.362391 32 H 3.324334 4.946004 5.916695 10.938115 2.137616 33 H 3.110607 2.718556 4.223487 9.653478 2.161691 34 H 4.064688 3.309020 3.924260 11.198038 2.202369 35 H 2.751595 5.345359 7.080197 9.271891 2.816133 36 H 4.023489 5.499376 6.754061 11.014264 2.759555 37 H 3.183813 6.416839 7.837577 10.016765 3.494605 38 H 3.847878 2.036821 4.123677 9.899626 1.933685 39 H 5.242429 3.560120 4.832302 11.546780 2.715848 40 H 7.614623 5.835513 5.194788 15.125467 4.720070 41 H 7.550556 5.201430 5.516283 13.996031 4.713409 42 H 6.478920 3.238615 2.155978 13.283399 3.897499 43 H 3.361845 7.264511 8.657397 7.724534 5.755558 44 H 7.321426 2.102270 2.148443 12.601861 4.909949 45 H 4.100889 8.246574 9.946130 5.638866 7.038969 46 H 2.460561 6.378723 8.540782 5.654803 5.005835 47 H 5.844774 9.813148 11.704345 3.497273 8.886402 48 H 4.853573 8.320123 10.552613 3.495718 7.398372 11 12 13 14 15 11 C 0.000000 12 C 2.545368 0.000000 13 C 2.525334 2.527111 0.000000 14 C 1.524860 3.897340 3.047889 0.000000 15 C 1.501425 2.899808 3.863369 2.487640 0.000000 16 C 3.175777 3.077135 1.395129 3.822375 4.502600 17 C 3.561229 3.648013 1.396617 3.590876 4.895112 18 C 3.667799 4.463798 5.896535 4.266589 2.218629 19 C 4.456042 4.380417 2.452246 4.842994 5.841962 20 C 4.740919 4.805649 2.441076 4.652745 6.155221 21 C 4.798419 2.532135 3.405759 5.982936 5.409419 22 C 3.907416 4.484321 6.149886 4.791931 2.435370 23 C 5.077675 5.074375 2.795794 5.165045 6.527999 24 C 4.932262 5.639651 7.049625 5.295257 3.579941 25 C 5.598057 3.472701 4.017514 6.504515 6.180221 26 C 6.159966 6.686765 8.310161 6.611276 4.721899 27 C 5.226542 6.042709 7.131030 5.283530 4.131418 28 C 7.355509 7.864254 9.434652 7.671536 5.972223 29 C 6.590228 7.322549 8.409798 6.556342 5.515667 30 C 7.549011 8.152165 9.487616 7.655842 6.312838 31 C 8.920473 9.490051 10.793113 8.952036 7.719154 32 H 1.095895 2.801675 2.645029 2.151083 2.110023 33 H 2.852267 1.093754 3.456527 4.185982 2.642442 34 H 2.733307 1.090681 2.894258 4.204546 3.054436 35 H 2.161875 4.182051 3.502933 1.090973 2.748089 36 H 2.167801 4.228286 2.672151 1.092988 3.441466 37 H 2.163327 4.700673 4.000071 1.092166 2.729048 38 H 3.222089 2.433512 2.692776 3.768543 3.741802 39 H 3.743190 3.894040 2.131556 3.592779 4.909159 40 H 5.173243 5.056511 3.427954 5.630708 6.493304 41 H 5.621024 5.718522 3.426270 5.354045 7.006967 42 H 4.941006 2.866208 3.708370 6.203307 5.551316 43 H 4.942768 5.336148 7.143731 5.843100 3.495907 44 H 6.458074 4.455885 4.812719 7.234337 7.034397 45 H 6.337650 6.752652 8.532943 6.953665 4.842992 46 H 4.581355 5.543533 6.331405 4.472239 3.732727 47 H 8.292670 8.714896 10.397327 8.667339 6.866168 48 H 7.060264 7.833715 8.699428 6.854869 6.152034 16 17 18 19 20 16 C 0.000000 17 C 2.371295 0.000000 18 C 6.656011 6.785507 0.000000 19 C 1.385031 2.785699 8.014457 0.000000 20 C 2.757758 1.391127 8.125598 2.427335 0.000000 21 C 3.401091 4.127432 6.923633 4.113242 4.741556 22 C 6.648638 7.239619 1.376698 8.009914 8.519049 23 C 2.366311 2.385840 8.640847 1.387368 1.386606 24 C 7.941051 7.779531 1.463897 9.287171 9.147651 25 C 4.566201 4.128674 7.414001 5.155680 4.760063 26 C 9.123572 9.107807 2.503402 10.489849 10.477998 27 C 8.195553 7.622911 2.482202 9.482297 8.981360 28 C 10.335574 10.121494 3.772483 11.691115 11.500395 29 C 9.522892 8.802512 3.759235 10.792303 10.148786 30 C 10.524101 9.993228 4.270647 11.837863 11.359633 31 C 11.873250 11.218261 5.694053 13.171603 12.572959 32 H 2.771951 3.860131 4.307498 4.003369 4.834135 33 H 4.134266 4.466985 3.698141 5.457728 5.719067 34 H 2.952457 4.199730 4.724715 4.237505 5.202064 35 H 4.539297 3.777904 4.083947 5.555822 4.933784 36 H 3.349656 2.966172 5.334038 4.133221 3.813053 37 H 4.556409 4.597116 4.285175 5.520733 5.550600 38 H 3.973990 2.854334 4.934444 5.021169 4.166406 39 H 3.352851 1.084765 6.559341 3.870426 2.148477 40 H 2.153593 3.868397 8.680011 1.082753 3.412891 41 H 3.841335 2.165400 8.883750 3.402172 1.083671 42 H 3.306846 4.620654 7.160286 3.950045 5.121161 43 H 7.561690 8.271457 2.221411 8.914780 9.539544 44 H 5.447540 4.658333 8.147600 5.912394 5.173436 45 H 9.206801 9.460106 2.733647 10.582473 10.811017 46 H 7.468722 6.705719 2.674497 8.703348 8.042791 47 H 11.247805 11.132312 4.647635 12.615189 12.512845 48 H 9.894503 8.925878 4.628871 11.104715 10.231719 21 22 23 24 25 21 C 0.000000 22 C 6.829631 0.000000 23 C 4.712636 8.830174 0.000000 24 C 8.026750 2.531919 9.800283 0.000000 25 C 2.087876 7.663846 5.218419 8.240899 0.000000 26 C 8.986756 3.010137 11.079790 1.404559 9.261313 27 C 8.379244 3.777846 9.802854 1.404032 8.284854 28 C 10.111867 4.392845 12.197042 2.426375 10.191943 29 C 9.574127 4.954291 11.044487 2.426677 9.309603 30 C 10.387575 5.210122 12.189945 2.806854 10.221582 31 C 11.661221 6.609111 13.463899 4.230272 11.360726 32 H 4.769300 4.220783 4.864411 5.680611 5.927645 33 H 3.261678 3.776668 6.106560 4.770284 3.893238 34 H 2.650217 4.433286 5.189301 6.035118 4.135266 35 H 6.310930 4.898892 5.690191 4.866073 6.504015 36 H 5.949678 5.809753 4.299513 6.363405 6.446692 37 H 6.865249 4.714490 5.933820 5.295765 7.529596 38 H 3.740174 5.586701 5.064250 5.679989 3.226752 39 H 4.611753 7.203491 3.373451 7.386121 4.188629 40 H 4.580595 8.529183 2.162875 10.014052 5.866169 41 H 5.565870 9.384054 2.144894 9.807645 5.254893 42 H 1.081394 6.872003 4.809841 8.372169 3.148959 43 H 7.544064 1.080710 9.798234 2.938106 8.440327 44 H 3.132418 8.506068 5.763585 8.848854 1.081007 45 H 8.994773 2.702873 11.293086 2.164295 9.476208 46 H 7.860318 4.051107 8.925231 2.148092 7.682188 47 H 10.907411 5.049336 13.172497 3.409732 11.037251 48 H 10.010388 5.899639 11.225854 3.410382 9.555907 26 27 28 29 30 26 C 0.000000 27 C 2.414867 0.000000 28 C 1.383393 2.789098 0.000000 29 C 2.788940 1.384597 2.427954 0.000000 30 C 2.413512 2.413584 1.404876 1.403640 0.000000 31 C 3.714620 3.715235 2.451282 2.450738 1.423418 32 H 6.801649 6.138709 8.069409 7.517047 8.390997 33 H 5.746344 5.233011 6.893611 6.470643 7.216752 34 H 6.978840 6.630277 8.243385 7.949960 8.682568 35 H 6.243859 4.595747 7.172072 5.786774 6.984242 36 H 7.691891 6.284360 8.739053 7.523712 8.673378 37 H 6.527424 5.375358 7.590296 6.620930 7.638669 38 H 6.927910 5.493322 7.831232 6.589782 7.690671 39 H 8.742608 7.056308 9.650384 8.146106 9.392305 40 H 11.160575 10.311513 12.408547 11.647665 12.640906 41 H 11.165083 9.507569 12.113532 10.597486 11.862830 42 H 9.275345 8.864581 10.475653 10.112896 10.866773 43 H 2.893652 4.318052 4.226677 5.310428 5.280658 44 H 9.868515 8.761760 10.700724 9.684688 10.623088 45 H 1.085523 3.404410 2.130847 3.874413 3.391356 46 H 3.394263 1.084492 3.873522 2.146104 3.399775 47 H 2.146095 3.873855 1.084768 3.410380 2.159669 48 H 3.873857 2.147711 3.410417 1.084931 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.786388 0.000000 33 H 8.543028 3.312251 0.000000 34 H 10.058594 2.565140 1.776640 0.000000 35 H 8.217866 3.060438 4.286128 4.714891 0.000000 36 H 9.943160 2.496447 4.740471 4.513672 1.773203 37 H 8.929562 2.487180 4.911756 4.842374 1.770641 38 H 8.877704 4.030792 2.560926 3.493427 3.464460 39 H 10.550785 4.310685 4.500647 4.652898 3.455273 40 H 14.000064 4.536757 6.138585 4.708114 6.439215 41 H 13.013388 5.809640 6.567471 6.204855 5.485795 42 H 12.184409 4.673935 3.656433 2.544814 6.692561 43 H 6.608129 5.157158 4.584694 5.188179 5.964033 44 H 11.679624 6.869982 4.781272 5.187264 7.118056 45 H 4.580056 6.829896 5.822523 6.886363 6.743365 46 H 4.593949 5.574519 4.861725 6.218441 3.671066 47 H 2.674331 8.946686 7.719975 9.030349 8.213161 48 H 2.673214 8.048679 7.041302 8.551500 5.968618 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968156 4.804784 0.000000 39 H 3.117113 4.647734 2.381612 0.000000 40 H 4.947207 6.184786 5.997841 4.953096 0.000000 41 H 4.479641 6.245743 4.718389 2.499422 4.300264 42 H 6.157611 6.977017 4.550520 5.269467 4.179819 43 H 6.856135 5.696441 6.559474 8.254975 9.368367 44 H 7.139390 8.291697 3.748734 4.557093 6.651589 45 H 8.034274 6.818179 7.356717 9.205987 11.167289 46 H 5.409388 4.673272 4.710936 6.088307 9.580735 47 H 9.744475 8.545347 8.813037 10.687078 13.296084 48 H 7.740107 6.971143 6.776945 8.169779 12.013970 41 42 43 44 45 41 H 0.000000 42 H 6.034722 0.000000 43 H 10.423370 7.520932 0.000000 44 H 5.465982 4.165385 9.284439 0.000000 45 H 11.572504 9.171107 2.215652 10.156859 0.000000 46 H 8.519828 8.394469 4.799361 8.135806 4.297715 47 H 13.148748 11.230794 4.669987 11.550533 2.454569 48 H 10.575374 10.625231 6.335716 9.833270 4.959309 46 47 48 46 H 0.000000 47 H 4.958288 0.000000 48 H 2.479144 4.305650 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): 0.2935992 0.0605725 0.0594226 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 3101.9958554306 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.000006 -0.000013 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3119. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2858 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3119. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2282 95. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000239 -0.000004244 -0.000001745 2 9 -0.000000293 -0.000002971 -0.000001532 3 9 0.000002666 0.000002251 -0.000001929 4 8 0.000000949 -0.000002146 0.000003335 5 7 0.000000342 -0.000003322 -0.000001986 6 7 0.000002037 0.000002274 -0.000004224 7 7 -0.000001896 -0.000002452 0.000004212 8 7 -0.000003330 -0.000004524 0.000001878 9 7 0.000002912 0.000004466 0.000001860 10 6 0.000001306 0.000002823 -0.000004200 11 6 -0.000001445 -0.000000960 -0.000002231 12 6 -0.000000380 -0.000000978 0.000003513 13 6 0.000000450 -0.000000250 0.000001463 14 6 0.000000433 0.000001569 -0.000003678 15 6 -0.000001929 -0.000003319 0.000000164 16 6 -0.000001450 -0.000000783 -0.000003933 17 6 -0.000000880 0.000002170 -0.000002328 18 6 -0.000000808 -0.000003521 -0.000001304 19 6 0.000002404 -0.000000828 -0.000000431 20 6 0.000002178 0.000004010 -0.000001175 21 6 -0.000000989 0.000001397 0.000008040 22 6 0.000000046 -0.000002760 -0.000001540 23 6 -0.000003948 0.000000880 -0.000003010 24 6 0.000000218 -0.000000361 0.000000374 25 6 0.000002297 0.000003817 0.000010001 26 6 -0.000000740 -0.000002067 0.000002103 27 6 0.000000455 0.000001799 0.000000158 28 6 0.000002834 -0.000000253 0.000001673 29 6 0.000000067 0.000002990 -0.000001519 30 6 0.000000351 0.000001876 0.000001868 31 6 -0.000004257 0.000000447 0.000003144 32 1 0.000000564 -0.000000392 -0.000004067 33 1 0.000000216 -0.000002617 0.000002464 34 1 -0.000000176 -0.000003000 -0.000000068 35 1 0.000000979 0.000002824 -0.000003538 36 1 0.000000691 0.000002378 -0.000004232 37 1 0.000000146 0.000001384 -0.000005034 38 1 -0.000001091 0.000001945 0.000002633 39 1 0.000000133 0.000004096 -0.000000090 40 1 -0.000000731 -0.000001762 -0.000003479 41 1 0.000000610 0.000004725 -0.000001195 42 1 0.000000466 -0.000003938 0.000002229 43 1 -0.000001262 -0.000005208 -0.000000888 44 1 0.000000261 0.000000560 0.000006636 45 1 -0.000000421 -0.000003353 -0.000000959 46 1 0.000000189 0.000002622 -0.000000043 47 1 -0.000000757 -0.000001783 0.000000983 48 1 0.000000344 0.000004491 0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010001 RMS 0.000002597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004145 RMS 0.000000821 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= -2.92D-09 DEPred=-2.86D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.27D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00128 0.00250 0.00461 0.00504 0.00666 Eigenvalues --- 0.00740 0.00994 0.01324 0.01497 0.01539 Eigenvalues --- 0.01725 0.01800 0.01851 0.02026 0.02041 Eigenvalues --- 0.02046 0.02112 0.02121 0.02129 0.02150 Eigenvalues --- 0.02171 0.02172 0.02192 0.02207 0.02213 Eigenvalues --- 0.02232 0.02238 0.02257 0.02260 0.02272 Eigenvalues --- 0.02383 0.02459 0.02513 0.02780 0.03095 Eigenvalues --- 0.03911 0.04922 0.04995 0.05108 0.05460 Eigenvalues --- 0.05633 0.05672 0.05789 0.05950 0.06085 Eigenvalues --- 0.07510 0.07917 0.08627 0.09289 0.12587 Eigenvalues --- 0.14736 0.15738 0.15843 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16004 0.16007 Eigenvalues --- 0.16017 0.16030 0.16122 0.16272 0.17109 Eigenvalues --- 0.17529 0.19151 0.19780 0.21838 0.22021 Eigenvalues --- 0.22631 0.22767 0.23230 0.23533 0.23904 Eigenvalues --- 0.24245 0.24289 0.24609 0.24828 0.24977 Eigenvalues --- 0.25003 0.25110 0.25709 0.26108 0.27075 Eigenvalues --- 0.27890 0.28300 0.29260 0.29830 0.30657 Eigenvalues --- 0.32070 0.32536 0.33075 0.33762 0.34358 Eigenvalues --- 0.34410 0.34516 0.34591 0.34872 0.35292 Eigenvalues --- 0.35336 0.35378 0.35405 0.35502 0.35566 Eigenvalues --- 0.35656 0.35782 0.35871 0.36012 0.36301 Eigenvalues --- 0.36804 0.39459 0.41457 0.41923 0.42219 Eigenvalues --- 0.42802 0.43165 0.44772 0.45158 0.45987 Eigenvalues --- 0.46498 0.46662 0.46931 0.47070 0.47510 Eigenvalues --- 0.47893 0.48004 0.48586 0.50359 0.51429 Eigenvalues --- 0.52076 0.52915 0.54403 0.55401 0.59934 Eigenvalues --- 0.61918 0.64300 1.22323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.87033412D-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= 1.27531773D-03 Quartic linear search produced a step of 0.01062. Iteration 1 RMS(Cart)= 0.00007060 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 3.31804 -0.00000 -0.00000 -0.00001 -0.00001 3.31803 R2 3.23230 -0.00000 0.00000 0.00000 0.00000 3.23231 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53996 -0.00000 -0.00000 -0.00001 -0.00001 2.53995 R5 2.66852 -0.00000 -0.00000 -0.00001 -0.00001 2.66851 R6 1.84055 0.00000 -0.00000 0.00000 0.00000 1.84055 R7 2.57210 -0.00000 -0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 -0.00000 -0.00000 -0.00000 2.73783 R9 2.54303 0.00000 0.00000 0.00001 0.00001 2.54304 R10 2.45908 0.00000 0.00000 0.00001 0.00001 2.45908 R11 2.60392 0.00000 -0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50945 R13 2.50441 -0.00000 -0.00000 -0.00000 -0.00000 2.50441 R14 2.56174 -0.00000 -0.00000 -0.00000 -0.00000 2.56173 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 R17 2.92151 0.00000 0.00000 0.00001 0.00001 2.92152 R18 2.89035 0.00000 0.00000 0.00001 0.00001 2.89036 R19 2.88157 -0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 0.00000 0.00000 2.83729 R21 2.07094 -0.00000 -0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 -0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 -0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63922 0.00000 0.00000 0.00000 0.00000 2.63922 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 -0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 -0.00000 -0.00001 -0.00001 2.61732 R30 2.62885 -0.00000 -0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 -0.00000 -0.00000 -0.00000 2.60158 R33 2.76636 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00001 0.00001 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 -0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 0.00000 -0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 -0.00000 -0.00000 -0.00000 2.04281 R43 2.61423 0.00000 -0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 -0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 -0.00000 -0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 -0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 -0.00000 -0.00000 -0.00000 -0.00000 2.68986 A1 1.55788 -0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86453 -0.00000 0.00000 -0.00001 -0.00001 1.86452 A3 2.09112 0.00000 0.00000 0.00001 0.00001 2.09114 A4 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91210 A5 2.26735 -0.00000 -0.00000 -0.00000 -0.00000 2.26735 A6 1.95082 -0.00000 -0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 -0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 -0.00000 0.00000 0.00000 1.78540 A9 1.86456 -0.00000 0.00000 -0.00001 -0.00001 1.86456 A10 1.89861 0.00000 -0.00000 0.00000 0.00000 1.89861 A11 1.93302 -0.00000 -0.00000 -0.00000 -0.00000 1.93302 A12 1.92264 -0.00000 0.00000 -0.00000 -0.00000 1.92264 A13 1.91524 0.00000 -0.00000 -0.00000 -0.00000 1.91524 A14 1.92872 0.00000 0.00000 0.00001 0.00001 1.92873 A15 1.93821 0.00000 0.00000 0.00000 0.00000 1.93821 A16 1.95782 -0.00000 0.00000 -0.00000 0.00000 1.95782 A17 1.84966 -0.00000 -0.00000 -0.00000 -0.00001 1.84965 A18 1.92983 -0.00000 -0.00000 -0.00001 -0.00001 1.92981 A19 1.90648 0.00000 0.00000 0.00001 0.00001 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93252 0.00000 -0.00000 0.00001 0.00001 1.93253 A22 1.89988 -0.00000 0.00000 0.00001 0.00001 1.89989 A23 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89787 -0.00000 -0.00000 -0.00002 -0.00002 1.89785 A25 1.95714 -0.00000 0.00000 0.00001 0.00001 1.95715 A26 1.89966 0.00000 -0.00000 -0.00001 -0.00001 1.89966 A27 2.14041 0.00000 0.00000 0.00001 0.00001 2.14042 A28 2.11305 -0.00000 -0.00000 -0.00001 -0.00001 2.11304 A29 2.02968 -0.00000 0.00000 -0.00000 -0.00000 2.02968 A30 1.92637 0.00000 -0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A32 1.92714 -0.00000 -0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 -0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.89000 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11146 0.00000 0.00000 0.00001 0.00001 2.11147 A38 2.18483 -0.00000 -0.00000 -0.00001 -0.00001 2.18481 A39 2.07744 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1.92799 A58 2.10416 -0.00000 0.00000 -0.00000 -0.00000 2.10416 A59 2.25096 0.00000 0.00000 0.00001 0.00001 2.25097 A60 2.06812 0.00000 -0.00000 -0.00000 -0.00000 2.06812 A61 2.08403 0.00000 0.00000 0.00001 0.00001 2.08404 A62 2.13103 -0.00000 -0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 0.00000 -0.00000 -0.00000 -0.00000 2.12131 A64 2.09206 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A65 2.06981 0.00000 0.00000 0.00000 0.00000 2.06982 A66 2.01553 0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11545 -0.00000 -0.00000 -0.00001 -0.00001 2.11544 A68 2.15217 0.00000 0.00000 0.00001 0.00001 2.15218 A69 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 0.00000 -0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 -0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 -0.00000 -0.00000 -0.00000 -0.00000 2.09264 A76 2.10001 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0.00001 0.00001 -2.93073 D47 1.25089 0.00000 0.00000 0.00002 0.00003 1.25091 D48 -3.05472 -0.00000 0.00000 0.00002 0.00002 -3.05471 D49 0.07591 -0.00000 0.00000 0.00004 0.00004 0.07595 D50 1.17412 0.00000 0.00000 0.00003 0.00003 1.17415 D51 -1.97843 0.00000 0.00000 0.00005 0.00005 -1.97838 D52 -0.94950 0.00000 0.00000 0.00002 0.00002 -0.94947 D53 2.18114 0.00000 0.00000 0.00005 0.00005 2.18119 D54 1.11716 0.00000 0.00000 0.00003 0.00003 1.11719 D55 -0.98149 -0.00000 0.00000 0.00003 0.00003 -0.98146 D56 -3.07454 -0.00000 0.00000 0.00003 0.00003 -3.07452 D57 -1.06798 0.00000 0.00000 0.00004 0.00004 -1.06794 D58 3.11656 0.00000 0.00000 0.00003 0.00003 3.11659 D59 1.02351 0.00000 0.00000 0.00003 0.00003 1.02354 D60 -3.13220 0.00000 0.00000 0.00003 0.00003 -3.13216 D61 1.05234 -0.00000 0.00000 0.00003 0.00003 1.05237 D62 -1.04071 0.00000 0.00000 0.00003 0.00003 -1.04068 D63 1.78044 -0.00000 -0.00000 0.00001 0.00001 1.78045 D64 -1.35642 0.00000 -0.00000 0.00001 0.00001 -1.35641 D65 -2.32876 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0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-9.946009D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761188 -1.457068 2.590311 2 9 0 -3.561192 -1.044626 1.720208 3 9 0 -6.948488 -0.992417 -1.519524 4 8 0 -0.807982 0.397005 -1.196126 5 7 0 -2.255512 1.996882 0.865964 6 7 0 1.600522 -1.023721 0.196352 7 7 0 -2.029954 2.790358 -0.216670 8 7 0 -3.937103 3.410180 0.845712 9 7 0 8.793527 0.589333 -1.734763 10 6 0 -1.523644 -0.146193 -0.106706 11 6 0 -0.842389 -1.501557 0.249885 12 6 0 -1.426845 0.829509 1.088601 13 6 0 -2.985994 -0.386913 -0.484850 14 6 0 -0.759811 -2.411075 -0.971245 15 6 0 0.517020 -1.309874 0.857788 16 6 0 -3.939256 -0.822914 0.435793 17 6 0 -3.439761 -0.164566 -1.786847 18 6 0 2.689748 -0.895479 1.030523 19 6 0 -5.271981 -1.033558 0.123106 20 6 0 -4.766622 -0.363360 -2.154482 21 6 0 -3.398487 2.372088 1.469106 22 6 0 2.417478 -1.094058 2.365338 23 6 0 -5.661048 -0.795875 -1.187212 24 6 0 3.997956 -0.576527 0.456188 25 6 0 -3.067754 3.617727 -0.173522 26 6 0 5.138181 -0.428333 1.262853 27 6 0 4.130957 -0.412554 -0.931880 28 6 0 6.369416 -0.129043 0.707638 29 6 0 5.357870 -0.113249 -1.499513 30 6 0 6.490322 0.031021 -0.682846 31 6 0 7.754801 0.337808 -1.259981 32 1 0 -1.481400 -1.970441 1.006718 33 1 0 -0.386729 1.149879 1.197324 34 1 0 -1.753137 0.369449 2.022123 35 1 0 -0.119282 -1.965737 -1.733886 36 1 0 -1.751729 -2.572758 -1.400870 37 1 0 -0.343299 -3.382303 -0.695458 38 1 0 -1.066908 1.333415 -1.264828 39 1 0 -2.718417 0.169000 -2.525164 40 1 0 -5.976033 -1.367712 0.874776 41 1 0 -5.107052 -0.188584 -3.168339 42 1 0 -3.781761 1.871042 2.347436 43 1 0 3.091554 -1.057588 3.209272 44 1 0 -3.188840 4.403017 -0.906485 45 1 0 5.064415 -0.547687 2.339269 46 1 0 3.252340 -0.524504 -1.557677 47 1 0 7.243088 -0.017210 1.340813 48 1 0 5.449628 0.010588 -2.573441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428336 0.000000 3 F 8.749042 4.687468 0.000000 4 O 4.498554 4.261862 6.304037 0.000000 5 N 4.899349 3.418378 6.053964 2.984487 0.000000 6 N 2.573580 5.381995 8.719562 3.123835 4.943827 7 N 5.806052 4.561063 6.340252 2.860191 1.361094 8 N 6.986249 4.555365 5.834864 4.799972 2.196718 9 N 9.349464 12.932352 15.822745 9.618528 11.437929 10 C 3.769981 2.880347 5.669310 1.412116 2.464648 11 C 2.837435 3.124504 6.377654 2.386769 3.823029 12 C 3.503007 2.909767 6.372618 2.406248 1.448798 13 C 4.964194 2.371860 4.139872 2.421606 2.835627 14 C 3.988515 4.118112 6.372827 2.817482 5.004253 15 C 1.755825 4.176834 7.841314 2.981212 4.315280 16 C 5.209441 1.357133 3.592697 3.735805 3.312294 17 C 6.203068 3.617829 3.614963 2.755100 3.621010 18 C 2.543161 6.290641 9.970342 4.343109 5.731355 19 C 6.531891 2.340439 2.347466 4.869720 4.339873 20 C 7.366542 4.114657 2.357843 4.143360 4.582522 21 C 5.763891 3.429790 5.731867 4.208935 1.345716 22 C 1.710464 6.013580 10.140207 5.030993 5.799903 23 C 7.480105 3.595047 1.344084 4.997528 4.859290 24 C 3.975739 7.678384 11.131084 5.174451 6.774674 25 C 6.932036 5.056405 6.174565 4.065138 2.089834 26 C 4.688124 8.733161 12.415610 6.487266 7.791399 27 C 4.985197 8.161020 11.110160 5.011819 7.058655 28 C 6.063030 10.024000 13.530418 7.444198 8.884481 29 C 6.297777 9.528050 12.337737 6.194363 8.246921 30 C 6.763944 10.390602 13.503668 7.325479 9.096869 31 C 8.182723 11.783223 14.765620 8.563226 10.367185 32 H 2.792941 2.385736 6.101432 3.303152 4.044591 33 H 3.170852 3.894416 7.418044 2.544185 2.078356 34 H 3.159246 2.315130 6.433476 3.354281 2.058549 35 H 4.442146 4.962455 6.901546 2.519135 5.198562 36 H 4.846550 3.917968 5.433034 3.122830 5.125812 37 H 3.965187 4.653495 7.072422 3.840543 5.918635 38 H 5.098120 4.559273 6.329877 0.973975 2.528486 39 H 6.396861 4.495147 4.500411 2.338394 3.880101 40 H 6.952783 2.578875 2.611357 5.840515 5.016259 41 H 8.319095 5.198113 2.599158 4.765977 5.402142 42 H 5.636816 2.990516 5.760290 4.855202 2.130736 43 H 2.444034 6.817369 11.098117 6.060508 6.588778 44 H 7.884853 6.059289 6.604656 4.669102 3.130840 45 H 4.405424 8.662060 12.625288 6.919285 7.888396 46 H 4.927608 7.578870 10.211625 4.179248 6.524404 47 H 6.756438 10.859650 14.509768 8.451471 9.721391 48 H 7.127399 10.037120 12.483190 6.419034 8.668567 6 7 8 9 10 6 N 0.000000 7 N 5.281869 0.000000 8 N 7.123654 2.269373 0.000000 9 N 7.620398 11.148850 13.292290 0.000000 10 C 3.259189 2.981908 4.402235 10.470701 0.000000 11 C 2.489780 4.477558 5.835874 10.057908 1.558293 12 C 3.659989 2.431543 3.608359 10.605898 1.546002 13 C 4.680352 3.328811 4.134358 11.885809 1.529512 14 C 2.976442 5.407177 6.876303 10.042493 2.541764 15 C 1.301290 4.945042 6.489859 8.878562 2.539432 16 C 5.548585 4.138463 4.252896 12.993441 2.566600 17 C 5.484130 3.631059 4.467272 12.256607 2.548473 18 C 1.377933 6.116901 7.904936 6.863497 4.428024 19 C 6.872901 5.024791 4.695835 14.280195 3.858790 20 C 6.819312 4.603304 4.891714 13.600052 3.841543 21 C 6.175881 2.211261 1.325279 12.731386 3.512827 22 C 2.318807 6.444773 7.935876 7.765219 4.747831 23 C 7.395712 5.194985 4.979525 14.531116 4.325238 24 C 2.452588 6.937171 8.888798 5.399722 5.566876 25 C 6.593379 1.327942 1.355611 12.340933 4.068886 26 C 3.742586 7.995694 9.862504 4.835587 6.806998 27 C 2.837171 6.980473 9.103117 4.836109 5.720698 28 C 4.878957 8.940171 10.898143 3.515351 7.934977 29 C 4.221680 8.040930 10.213283 3.514641 7.021128 30 C 5.078938 8.968074 11.067357 2.592874 8.036604 31 C 6.469143 10.141249 12.270861 1.169459 9.362363 32 H 3.324337 4.945988 5.916712 10.938111 2.137610 33 H 3.110570 2.718591 4.223476 9.653416 2.161683 34 H 4.064651 3.309021 3.924245 11.197975 2.202377 35 H 2.751534 5.345377 7.080294 9.271815 2.816148 36 H 4.023459 5.499342 6.754150 11.014205 2.759548 37 H 3.183815 6.416837 7.837632 10.016768 3.494604 38 H 3.847898 2.036854 4.123754 9.899630 1.933674 39 H 5.242372 3.560147 4.832520 11.546699 2.715837 40 H 7.614642 5.835439 5.194837 15.125462 4.720083 41 H 7.550506 5.201440 5.516564 13.995941 4.713407 42 H 6.478873 3.238613 2.155981 13.283260 3.897582 43 H 3.361847 7.264545 8.657332 7.724527 5.755555 44 H 7.321456 2.102268 2.148445 12.601878 4.909973 45 H 4.100885 8.246541 9.945992 5.638867 7.038929 46 H 2.460556 6.378812 8.540849 5.654798 5.005843 47 H 5.844776 9.813128 11.704221 3.497274 8.886368 48 H 4.853573 8.320195 10.552657 3.495709 7.398371 11 12 13 14 15 11 C 0.000000 12 C 2.545369 0.000000 13 C 2.525334 2.527128 0.000000 14 C 1.524861 3.897344 3.047903 0.000000 15 C 1.501427 2.899801 3.863372 2.487630 0.000000 16 C 3.175800 3.077152 1.395130 3.822419 4.502622 17 C 3.561203 3.648043 1.396617 3.590842 4.895094 18 C 3.667795 4.463776 5.896528 4.266563 2.218627 19 C 4.456050 4.380442 2.452243 4.843020 5.841973 20 C 4.740894 4.805687 2.441078 4.652711 6.155204 21 C 4.798465 2.532135 3.405903 5.983024 5.409413 22 C 3.907420 4.484305 6.149889 4.791919 2.435369 23 C 5.077667 5.074413 2.795796 5.165040 6.527997 24 C 4.932259 5.639623 7.049614 5.295231 3.579943 25 C 5.598089 3.472708 4.017555 6.504570 6.180248 26 C 6.159962 6.686711 8.310139 6.611261 4.721898 27 C 5.226535 6.042701 7.131024 5.283488 4.131420 28 C 7.355506 7.864200 9.434629 7.671518 5.972223 29 C 6.590220 7.322533 8.409786 6.556301 5.515668 30 C 7.549002 8.152125 9.487594 7.655810 6.312834 31 C 8.920461 9.490007 10.793087 8.952002 7.719149 32 H 1.095894 2.801678 2.645022 2.151090 2.110027 33 H 2.852259 1.093755 3.456533 4.185962 2.642429 34 H 2.733304 1.090681 2.894293 4.204553 3.054409 35 H 2.161873 4.182052 3.502973 1.090974 2.748056 36 H 2.167801 4.228290 2.672158 1.092987 3.441459 37 H 2.163324 4.700671 4.000070 1.092165 2.729045 38 H 3.222085 2.433537 2.692728 3.768516 3.741831 39 H 3.743145 3.894063 2.131554 3.592714 4.909123 40 H 5.173268 5.056541 3.427956 5.630753 6.493333 41 H 5.620988 5.718564 3.426271 5.353989 7.006938 42 H 4.941059 2.866197 3.708564 6.203416 5.551289 43 H 4.942772 5.336133 7.143734 5.843087 3.495905 44 H 6.458097 4.455890 4.812728 7.234379 7.034428 45 H 6.337644 6.752577 8.532912 6.953656 4.842986 46 H 4.581344 5.543547 6.331406 4.472181 3.732726 47 H 8.292668 8.714831 10.397300 8.667329 6.866169 48 H 7.060257 7.833714 8.699423 6.854824 6.152038 16 17 18 19 20 16 C 0.000000 17 C 2.371296 0.000000 18 C 6.656025 6.785476 0.000000 19 C 1.385027 2.785696 8.014462 0.000000 20 C 2.757761 1.391127 8.125568 2.427336 0.000000 21 C 3.401206 4.127656 6.923580 4.113407 4.741820 22 C 6.648664 7.239603 1.376697 8.009935 8.519037 23 C 2.366314 2.385839 8.640837 1.387372 1.386607 24 C 7.941061 7.779495 1.463899 9.287172 9.147615 25 C 4.566188 4.128795 7.414013 5.155683 4.760190 26 C 9.123573 9.107763 2.503403 10.489843 10.477954 27 C 8.195564 7.622876 2.482202 9.482294 8.981319 28 C 10.335573 10.121446 3.772484 11.691106 11.500347 29 C 9.522898 8.802471 3.759234 10.792293 10.148737 30 C 10.524098 9.993179 4.270643 11.837849 11.359579 31 C 11.873242 11.218208 5.694046 13.171584 12.572899 32 H 2.771972 3.860100 4.307503 4.003377 4.834106 33 H 4.134282 4.466996 3.698111 5.457750 5.719087 34 H 2.952505 4.199777 4.724674 4.237565 5.202127 35 H 4.539356 3.777910 4.083878 5.555869 4.933789 36 H 3.349711 2.966112 5.334009 4.133258 3.812998 37 H 4.556436 4.597069 4.285170 5.520739 5.550545 38 H 3.973946 2.854275 4.934477 5.021112 4.166343 39 H 3.352851 1.084766 6.559289 3.870423 2.148478 40 H 2.153595 3.868394 8.680036 1.082754 3.412888 41 H 3.841339 2.165399 8.883706 3.402175 1.083672 42 H 3.307051 4.620927 7.160191 3.950330 5.121501 43 H 7.561716 8.271444 2.221413 8.914804 9.539536 44 H 5.447494 4.658413 8.147629 5.912351 5.173514 45 H 9.206795 9.460055 2.733646 10.582464 10.810970 46 H 7.468736 6.705691 2.674492 8.703345 8.042754 47 H 11.247801 11.132261 4.647638 12.615178 12.512795 48 H 9.894512 8.925842 4.628871 11.104707 10.231673 21 22 23 24 25 21 C 0.000000 22 C 6.829557 0.000000 23 C 4.712876 8.830182 0.000000 24 C 8.026687 2.531917 9.800267 0.000000 25 C 2.087877 7.663844 5.218489 8.240907 0.000000 26 C 8.986635 3.010131 11.079768 1.404559 9.261272 27 C 8.379230 3.777844 9.802831 1.404033 8.284909 28 C 10.111747 4.392839 12.197015 2.426375 10.191904 29 C 9.574100 4.954287 11.044458 2.426676 9.309649 30 C 10.387494 5.210113 12.189911 2.806849 10.221580 31 C 11.661134 6.609099 13.463860 4.230263 11.360720 32 H 4.769337 4.220799 4.864400 5.680618 5.927656 33 H 3.261648 3.776650 6.106588 4.770243 3.893249 34 H 2.650201 4.433247 5.189372 6.035072 4.135261 35 H 6.311027 4.898838 5.690219 4.866002 6.504098 36 H 5.949797 5.809748 4.299504 6.363370 6.446737 37 H 6.865314 4.714492 5.933792 5.295769 7.529642 38 H 3.740253 5.586741 5.064190 5.680019 3.226827 39 H 4.611972 7.203453 3.373452 7.386063 4.188792 40 H 4.580729 8.529226 2.162871 10.014072 5.866142 41 H 5.566159 9.384030 2.144895 9.807592 5.255061 42 H 1.081393 6.871878 4.810188 8.372062 3.148960 43 H 7.543971 1.080710 9.798245 2.938105 8.440317 44 H 3.132420 8.506084 5.763602 8.848885 1.081007 45 H 8.994609 2.702864 11.293061 2.164293 9.476126 46 H 7.860354 4.051102 8.925209 2.148092 7.682288 47 H 10.907260 5.049332 13.172469 3.409733 11.037184 48 H 10.010395 5.899637 11.225825 3.410382 9.555986 26 27 28 29 30 26 C 0.000000 27 C 2.414872 0.000000 28 C 1.383394 2.789103 0.000000 29 C 2.788944 1.384595 2.427960 0.000000 30 C 2.413511 2.413582 1.404878 1.403641 0.000000 31 C 3.714615 3.715230 2.451278 2.450736 1.423415 32 H 6.801659 6.138708 8.069418 7.517045 8.390997 33 H 5.746276 5.232991 6.893543 6.470613 7.216697 34 H 6.978769 6.630251 8.243315 7.949927 8.682511 35 H 6.243796 4.595664 7.172008 5.786695 6.984168 36 H 7.691869 6.284300 8.739024 7.523650 8.673328 37 H 6.527446 5.375340 7.590318 6.620917 7.638672 38 H 6.927919 5.493366 7.831240 6.589816 7.690686 39 H 8.742541 7.056251 9.650313 8.146043 9.392233 40 H 11.160591 10.311527 12.408560 11.647673 12.640912 41 H 11.165023 9.507509 12.113466 10.597417 11.862756 42 H 9.275173 8.864527 10.475480 10.112828 10.866645 43 H 2.893647 4.318052 4.226671 5.310426 5.280651 44 H 9.868498 8.761838 10.700711 9.684760 10.623113 45 H 1.085522 3.404413 2.130848 3.874416 3.391355 46 H 3.394265 1.084492 3.873526 2.146106 3.399774 47 H 2.146097 3.873860 1.084767 3.410385 2.159671 48 H 3.873862 2.147711 3.410423 1.084931 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786386 0.000000 33 H 8.542969 3.312255 0.000000 34 H 10.058533 2.565145 1.776636 0.000000 35 H 8.217791 3.060441 4.286092 4.714889 0.000000 36 H 9.943106 2.496467 4.740450 4.513698 1.773205 37 H 8.929565 2.487174 4.911740 4.842369 1.770643 38 H 8.877714 4.030780 2.560961 3.493449 3.464450 39 H 10.550709 4.310639 4.500645 4.652931 3.455245 40 H 14.000064 4.536785 6.138617 4.708183 6.439276 41 H 13.013307 5.809601 6.567491 6.204920 5.485779 42 H 12.184274 4.673990 3.656375 2.544784 6.692669 43 H 6.608118 5.157175 4.584681 5.188139 5.963977 44 H 11.679647 6.869983 4.781291 5.187259 7.118132 45 H 4.580053 6.829906 5.822434 6.886272 6.743307 46 H 4.593948 5.574509 4.861729 6.218433 3.670972 47 H 2.674326 8.946699 7.719895 9.030268 8.213101 48 H 2.673213 8.048675 7.041287 8.551480 5.968541 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968083 4.804768 0.000000 39 H 3.117012 4.647662 2.381552 0.000000 40 H 4.947267 6.184813 5.997792 4.953094 0.000000 41 H 4.479556 6.245664 4.718326 2.499424 4.300262 42 H 6.157775 6.977096 4.550596 5.269714 4.180082 43 H 6.856132 5.696441 6.559518 8.254940 9.368415 44 H 7.139408 8.291734 3.748795 4.557228 6.651515 45 H 8.034263 6.818211 7.356710 9.205912 11.167304 46 H 5.409310 4.673228 4.711001 6.088260 9.580746 47 H 9.744454 8.545380 8.813035 10.687002 13.296097 48 H 7.740035 6.971122 6.776989 8.169724 12.013977 41 42 43 44 45 41 H 0.000000 42 H 6.035083 0.000000 43 H 10.423350 7.520778 0.000000 44 H 5.466107 4.165388 9.284450 0.000000 45 H 11.572443 9.170886 2.215645 10.156801 0.000000 46 H 8.519771 8.394470 4.799358 8.135927 4.297714 47 H 13.148679 11.230587 4.669984 11.550492 2.454574 48 H 10.575305 10.625200 6.335715 9.833377 4.959312 46 47 48 46 H 0.000000 47 H 4.958292 0.000000 48 H 2.479148 4.305654 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): 0.2935924 0.0605725 0.0594230 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 3101.9921086285 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.000008 0.000001 -0.000000 Rot= 1.000000 -0.000003 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3328 2934. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2909 1150. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000695 -0.000002881 -0.000000928 2 9 0.000000590 -0.000002623 -0.000002446 3 9 -0.000000842 0.000001736 -0.000003274 4 8 0.000001408 0.000001737 0.000001534 5 7 -0.000002527 0.000000439 0.000002019 6 7 0.000000227 0.000000238 -0.000002063 7 7 0.000000063 -0.000000549 0.000005209 8 7 0.000001222 0.000002657 0.000009172 9 7 0.000001443 0.000003928 0.000003023 10 6 -0.000001855 0.000001631 -0.000001985 11 6 0.000000338 -0.000000827 -0.000001434 12 6 0.000002191 -0.000002487 0.000001132 13 6 0.000001000 -0.000000083 0.000001969 14 6 0.000000001 0.000002836 -0.000003031 15 6 -0.000001136 -0.000002504 -0.000003143 16 6 0.000001461 -0.000000089 -0.000003152 17 6 0.000000138 0.000002314 -0.000001376 18 6 0.000001520 -0.000000176 -0.000000512 19 6 -0.000001677 -0.000000988 -0.000003434 20 6 0.000001163 0.000003609 -0.000001740 21 6 -0.000002203 -0.000004919 0.000001059 22 6 -0.000001737 -0.000005103 -0.000001874 23 6 0.000001148 0.000001431 0.000000356 24 6 -0.000001060 -0.000000444 -0.000000606 25 6 -0.000000195 -0.000003922 0.000003954 26 6 -0.000000754 -0.000002077 0.000000821 27 6 0.000000138 0.000001487 0.000002519 28 6 0.000001108 -0.000000336 0.000000046 29 6 0.000000707 0.000003039 -0.000001163 30 6 0.000000122 0.000001589 0.000003699 31 6 -0.000001072 0.000001566 0.000000418 32 1 0.000000046 -0.000001696 -0.000003360 33 1 0.000000250 -0.000002253 0.000002662 34 1 -0.000000972 -0.000003603 0.000000211 35 1 0.000000251 0.000002315 -0.000003077 36 1 0.000000078 0.000002010 -0.000004760 37 1 0.000000310 0.000000818 -0.000005228 38 1 0.000000073 0.000002083 0.000002371 39 1 -0.000000518 0.000003746 -0.000000289 40 1 0.000000116 -0.000001701 -0.000003029 41 1 0.000000573 0.000004852 -0.000000850 42 1 -0.000000588 -0.000004214 0.000002237 43 1 -0.000000933 -0.000005443 -0.000000823 44 1 -0.000000113 0.000001044 0.000007004 45 1 -0.000000294 -0.000003509 -0.000000203 46 1 0.000000146 0.000002637 -0.000000404 47 1 -0.000000544 -0.000001799 0.000001113 48 1 0.000000491 0.000004486 0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009172 RMS 0.000002349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002595 RMS 0.000000665 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= -7.64D-10 DEPred=-9.95D-10 R= 7.68D-01 Trust test= 7.68D-01 RLast= 3.95D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00243 0.00369 0.00515 0.00529 Eigenvalues --- 0.00741 0.00994 0.01351 0.01495 0.01511 Eigenvalues --- 0.01675 0.01800 0.01858 0.02029 0.02042 Eigenvalues --- 0.02071 0.02111 0.02119 0.02129 0.02150 Eigenvalues --- 0.02171 0.02172 0.02194 0.02207 0.02213 Eigenvalues --- 0.02232 0.02237 0.02257 0.02261 0.02271 Eigenvalues --- 0.02388 0.02460 0.02507 0.02815 0.03796 Eigenvalues --- 0.04314 0.04949 0.05019 0.05457 0.05546 Eigenvalues --- 0.05630 0.05677 0.05832 0.06111 0.06385 Eigenvalues --- 0.07635 0.07834 0.08624 0.09292 0.12539 Eigenvalues --- 0.15012 0.15686 0.15811 0.15981 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16012 0.16035 0.16147 0.16329 0.17199 Eigenvalues --- 0.17577 0.19135 0.19799 0.21944 0.22036 Eigenvalues --- 0.22627 0.22805 0.23295 0.23634 0.24004 Eigenvalues --- 0.24190 0.24314 0.24788 0.24906 0.24966 Eigenvalues --- 0.24982 0.25208 0.25821 0.26117 0.27074 Eigenvalues --- 0.27970 0.28375 0.29478 0.30408 0.31531 Eigenvalues --- 0.32113 0.32837 0.33003 0.33791 0.34321 Eigenvalues --- 0.34410 0.34521 0.34608 0.34891 0.35269 Eigenvalues --- 0.35335 0.35378 0.35406 0.35510 0.35563 Eigenvalues --- 0.35658 0.35822 0.35893 0.36191 0.36299 Eigenvalues --- 0.37136 0.39450 0.41460 0.41909 0.42210 Eigenvalues --- 0.42605 0.43007 0.44750 0.45109 0.46022 Eigenvalues --- 0.46614 0.46801 0.47026 0.47159 0.47545 Eigenvalues --- 0.47937 0.48164 0.48626 0.50778 0.52034 Eigenvalues --- 0.52903 0.52982 0.54646 0.55624 0.59955 Eigenvalues --- 0.61935 0.63718 1.22001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.63744092D-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= 1.32150826D-03 Quartic linear search produced a step of -0.19808. Iteration 1 RMS(Cart)= 0.00004923 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 3.31803 0.00000 0.00000 -0.00001 -0.00001 3.31802 R2 3.23231 -0.00000 -0.00000 0.00000 0.00000 3.23231 R3 2.56461 -0.00000 -0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00001 -0.00001 2.66851 R6 1.84055 0.00000 -0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00001 -0.00000 2.57209 R8 2.73783 0.00000 0.00000 -0.00000 -0.00000 2.73783 R9 2.54304 0.00000 -0.00000 0.00000 0.00000 2.54304 R10 2.45908 0.00000 -0.00000 0.00001 0.00000 2.45909 R11 2.60392 0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50945 -0.00000 -0.00000 0.00000 -0.00000 2.50945 R13 2.50441 -0.00000 0.00000 -0.00000 -0.00000 2.50441 R14 2.56173 0.00000 0.00000 -0.00000 -0.00000 2.56173 R15 2.20996 0.00000 -0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00001 -0.00000 2.94474 R17 2.92152 -0.00000 -0.00000 0.00000 0.00000 2.92152 R18 2.89036 -0.00000 -0.00000 0.00000 0.00000 2.89036 R19 2.88157 -0.00000 -0.00000 0.00000 0.00000 2.88157 R20 2.83729 -0.00000 -0.00000 0.00000 0.00000 2.83729 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 -0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 -0.00000 -0.00000 -0.00000 2.63641 R25 2.63922 0.00000 -0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 -0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 -0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 -0.00000 -0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 -0.00000 0.00000 0.00000 2.62175 R35 2.04611 -0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 -0.00000 0.00000 0.00000 2.62031 R37 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65423 0.00000 -0.00000 0.00000 0.00000 2.65423 R41 2.65324 -0.00000 -0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 -0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 -0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 -0.00000 -0.00000 0.00000 0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 0.00000 -0.00000 0.00000 0.00000 2.65250 R50 2.05022 -0.00000 -0.00000 -0.00000 -0.00000 2.05022 R51 2.68986 0.00000 0.00000 -0.00000 -0.00000 2.68986 A1 1.55788 0.00000 -0.00000 0.00000 0.00000 1.55788 A2 1.86452 -0.00000 0.00000 -0.00001 -0.00001 1.86452 A3 2.09114 -0.00000 -0.00000 0.00001 0.00000 2.09114 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26735 0.00000 0.00000 0.00000 0.00000 2.26735 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 -0.00000 -0.00000 -0.00000 -0.00000 1.78018 A8 1.78540 -0.00000 -0.00000 -0.00000 -0.00000 1.78540 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89861 -0.00000 -0.00000 0.00000 0.00000 1.89861 A11 1.93302 0.00000 0.00000 0.00001 0.00001 1.93303 A12 1.92264 -0.00000 0.00000 -0.00001 -0.00001 1.92263 A13 1.91524 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92873 -0.00000 -0.00000 0.00001 0.00001 1.92873 A15 1.93821 -0.00000 -0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 -0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 -0.00001 -0.00000 1.92981 A19 1.90649 -0.00000 -0.00000 0.00000 0.00000 1.90650 A20 1.87858 0.00000 -0.00000 0.00000 0.00000 1.87858 A21 1.93253 -0.00000 -0.00000 0.00000 0.00000 1.93253 A22 1.89989 0.00000 -0.00000 0.00001 0.00001 1.89989 A23 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 0.00000 0.00000 -0.00001 -0.00000 1.89785 A25 1.95715 0.00000 -0.00000 -0.00000 -0.00000 1.95715 A26 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 -0.00000 -0.00000 0.00000 0.00000 2.14042 A28 2.11304 0.00000 0.00000 -0.00000 0.00000 2.11305 A29 2.02968 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 0.00000 -0.00000 0.00000 0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 -0.00000 -0.00000 0.00000 0.00000 1.89487 A34 1.89190 -0.00000 -0.00000 0.00000 0.00000 1.89190 A35 1.89000 -0.00000 -0.00000 0.00000 0.00000 1.89000 A36 1.98689 -0.00000 -0.00000 0.00000 0.00000 1.98690 A37 2.11147 -0.00000 -0.00000 0.00000 0.00000 2.11147 A38 2.18481 0.00000 0.00000 -0.00001 -0.00000 2.18481 A39 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 0.00000 -0.00000 0.00000 0.00000 2.04528 A41 2.16039 0.00000 0.00000 0.00000 0.00000 2.16039 A42 2.13354 -0.00000 -0.00000 0.00000 0.00000 2.13354 A43 2.05716 0.00000 0.00000 -0.00000 0.00000 2.05716 A44 2.09247 -0.00000 -0.00000 -0.00000 -0.00000 2.09247 A45 2.00116 -0.00000 -0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 -0.00000 0.00000 0.00000 2.08194 A47 2.20007 0.00000 0.00000 -0.00000 -0.00000 2.20007 A48 2.04543 -0.00000 -0.00000 0.00000 0.00000 2.04543 A49 2.11285 0.00000 -0.00000 0.00001 0.00000 2.11285 A50 2.12491 0.00000 0.00000 -0.00001 -0.00001 2.12490 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 -0.00000 0.00000 0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 0.00000 -0.00000 0.00000 0.00000 2.21548 A57 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10416 -0.00000 0.00000 -0.00000 -0.00000 2.10415 A59 2.25097 0.00000 -0.00000 0.00000 0.00000 2.25097 A60 2.06812 0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 -0.00000 -0.00000 0.00000 0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12131 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 -0.00000 -0.00000 0.00000 0.00000 2.06982 A66 2.01553 0.00000 0.00000 0.00000 0.00000 2.01553 A67 2.11544 -0.00000 0.00000 -0.00001 -0.00000 2.11544 A68 2.15218 -0.00000 -0.00000 0.00000 0.00000 2.15218 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 -0.00000 -0.00000 0.00000 0.00000 2.07401 A72 2.11121 0.00000 0.00000 -0.00000 0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A74 2.09861 -0.00000 -0.00000 0.00000 0.00000 2.09862 A75 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09263 A76 2.10001 -0.00000 -0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 -0.00000 0.00000 -0.00000 2.09054 A78 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A79 2.10067 0.00000 -0.00000 0.00000 0.00000 2.10067 A80 2.08973 0.00000 -0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 -0.00000 0.00000 0.00000 2.08831 A82 2.09707 0.00000 0.00000 -0.00000 -0.00000 2.09706 A83 2.09782 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14212 -0.00000 -0.00000 -0.00000 -0.00001 3.14212 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00800 -0.00000 -0.00000 -0.00002 -0.00002 0.00798 D2 -3.12936 -0.00000 -0.00000 0.00000 -0.00000 -3.12936 D3 -0.00651 0.00000 0.00000 0.00001 0.00002 -0.00649 D4 -3.13644 0.00000 -0.00000 0.00001 0.00001 -3.13643 D5 -2.87899 0.00000 0.00002 -0.00005 -0.00004 -2.87903 D6 -0.80391 -0.00000 0.00002 -0.00006 -0.00005 -0.80396 D7 1.31913 0.00000 0.00001 -0.00005 -0.00003 1.31909 D8 3.00405 0.00000 -0.00001 0.00005 0.00004 3.00409 D9 0.01597 0.00000 0.00000 -0.00001 -0.00001 0.01596 D10 -1.03737 0.00000 -0.00001 0.00006 0.00005 -1.03732 D11 1.04802 0.00000 -0.00001 0.00006 0.00005 1.04807 D12 3.10280 0.00000 -0.00001 0.00006 0.00005 3.10285 D13 1.91525 0.00000 -0.00003 0.00014 0.00011 1.91536 D14 -2.28255 0.00000 -0.00003 0.00014 0.00011 -2.28243 D15 -0.22777 0.00000 -0.00003 0.00014 0.00011 -0.22766 D16 -0.02273 -0.00000 -0.00001 -0.00001 -0.00003 -0.02275 D17 3.12887 -0.00000 -0.00000 0.00001 0.00001 3.12888 D18 -2.99048 -0.00000 0.00000 -0.00008 -0.00008 -2.99056 D19 0.16112 -0.00000 0.00001 -0.00006 -0.00004 0.16107 D20 -0.00703 0.00000 -0.00000 0.00002 0.00002 -0.00702 D21 3.13012 -0.00000 0.00000 -0.00000 -0.00000 3.13011 D22 0.00187 0.00000 0.00000 -0.00001 -0.00000 0.00186 D23 3.13953 0.00000 -0.00000 -0.00000 -0.00000 3.13953 D24 -0.00468 0.00000 0.00001 0.00003 0.00004 -0.00465 D25 3.12831 -0.00000 -0.00000 0.00000 -0.00000 3.12831 D26 0.01828 0.00000 0.00002 0.00003 0.00004 0.01832 D27 -3.13389 0.00000 0.00001 0.00000 0.00001 -3.13388 D28 -0.00828 -0.00000 -0.00001 -0.00004 -0.00005 -0.00833 D29 -3.14107 -0.00000 -0.00000 -0.00001 -0.00001 -3.14108 D30 -0.94969 -0.00000 -0.00001 -0.00001 -0.00002 -0.94971 D31 1.21963 -0.00000 -0.00000 -0.00002 -0.00002 1.21961 D32 -3.01815 -0.00000 -0.00000 -0.00002 -0.00002 -3.01817 D33 -3.00910 -0.00000 -0.00001 -0.00001 -0.00002 -3.00911 D34 -0.83977 -0.00000 -0.00000 -0.00002 -0.00002 -0.83979 D35 1.20563 -0.00000 -0.00000 -0.00002 -0.00002 1.20561 D36 1.14682 0.00000 -0.00000 -0.00001 -0.00001 1.14681 D37 -2.96703 0.00000 -0.00000 -0.00002 -0.00002 -2.96705 D38 -0.92163 0.00000 -0.00000 -0.00002 -0.00002 -0.92165 D39 1.28154 0.00000 -0.00000 0.00002 0.00002 1.28155 D40 -0.80508 0.00000 -0.00000 0.00001 0.00001 -0.80507 D41 -2.90662 0.00000 -0.00001 0.00002 0.00001 -2.90661 D42 -2.96336 0.00000 -0.00000 0.00001 0.00001 -2.96335 D43 1.23321 0.00000 -0.00000 0.00000 -0.00000 1.23321 D44 -0.86833 -0.00000 -0.00000 0.00001 0.00001 -0.86833 D45 -0.84411 -0.00000 -0.00000 0.00000 0.00000 -0.84411 D46 -2.93073 -0.00000 -0.00000 -0.00001 -0.00001 -2.93073 D47 1.25091 -0.00000 -0.00001 0.00000 -0.00000 1.25091 D48 -3.05471 0.00000 -0.00000 0.00001 0.00001 -3.05470 D49 0.07595 0.00000 -0.00001 0.00003 0.00003 0.07598 D50 1.17415 -0.00000 -0.00001 0.00001 0.00001 1.17416 D51 -1.97838 -0.00000 -0.00001 0.00003 0.00002 -1.97835 D52 -0.94947 0.00000 -0.00000 0.00003 0.00002 -0.94945 D53 2.18119 0.00000 -0.00001 0.00005 0.00004 2.18122 D54 1.11719 0.00000 -0.00001 0.00004 0.00003 1.11722 D55 -0.98146 -0.00000 -0.00001 0.00004 0.00003 -0.98143 D56 -3.07452 -0.00000 -0.00001 0.00004 0.00003 -3.07448 D57 -1.06794 0.00000 -0.00001 0.00004 0.00004 -1.06791 D58 3.11659 0.00000 -0.00001 0.00004 0.00003 3.11663 D59 1.02354 0.00000 -0.00001 0.00004 0.00003 1.02357 D60 -3.13216 0.00000 -0.00001 0.00004 0.00003 -3.13213 D61 1.05237 -0.00000 -0.00001 0.00004 0.00003 1.05240 D62 -1.04068 0.00000 -0.00001 0.00004 0.00003 -1.04065 D63 1.78045 -0.00000 -0.00000 0.00002 0.00002 1.78047 D64 -1.35641 0.00000 -0.00000 0.00004 0.00004 -1.35637 D65 -2.32875 -0.00000 -0.00000 0.00002 0.00002 -2.32873 D66 0.81758 0.00000 -0.00000 0.00004 0.00004 0.81762 D67 -0.24758 -0.00000 -0.00000 0.00003 0.00002 -0.24755 D68 2.89875 0.00000 -0.00000 0.00005 0.00004 2.89880 D69 -0.00016 0.00000 -0.00000 0.00001 0.00000 -0.00015 D70 3.12808 0.00000 -0.00000 0.00002 0.00001 3.12809 D71 -3.13130 0.00000 0.00000 -0.00001 -0.00001 -3.13132 D72 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D73 -3.13075 -0.00000 0.00000 -0.00001 -0.00001 -3.13076 D74 0.01686 -0.00000 0.00000 -0.00002 -0.00001 0.01684 D75 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00058 D76 -3.13501 0.00000 -0.00000 0.00000 0.00000 -3.13500 D77 3.13215 -0.00000 -0.00000 0.00001 0.00001 3.13216 D78 -0.00724 -0.00000 -0.00000 0.00001 0.00001 -0.00724 D79 0.00369 -0.00000 -0.00000 0.00000 0.00000 0.00369 D80 -3.13571 -0.00000 0.00000 -0.00000 -0.00000 -3.13571 D81 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D82 -3.14038 -0.00000 -0.00000 0.00000 0.00000 -3.14038 D83 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D84 -0.00492 -0.00000 -0.00000 0.00000 0.00000 -0.00492 D85 0.00418 -0.00000 -0.00001 -0.00001 -0.00001 0.00417 D86 3.13285 -0.00000 -0.00000 -0.00000 -0.00000 3.13284 D87 -3.13318 -0.00000 -0.00000 -0.00001 -0.00001 -3.13319 D88 -0.00451 0.00000 0.00000 -0.00001 -0.00000 -0.00451 D89 3.13590 0.00000 0.00001 -0.00003 -0.00001 3.13589 D90 -0.00608 0.00000 0.00001 -0.00003 -0.00001 -0.00609 D91 -0.01011 -0.00000 0.00001 -0.00002 -0.00001 -0.01012 D92 3.13110 -0.00000 0.00001 -0.00002 -0.00001 3.13108 D93 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D94 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00182 D95 -0.00260 -0.00000 -0.00000 0.00000 -0.00000 -0.00260 D96 3.13756 -0.00000 -0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D99 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 -0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 -0.00000 0.00000 0.00000 0.00225 D107 0.00184 -0.00000 -0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 -0.00000 0.00000 -0.00000 -3.13972 D109 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D113 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 -0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 -0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 -0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 -0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.966402D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761185 -1.457090 2.590317 2 9 0 -3.561220 -1.044579 1.720193 3 9 0 -6.948465 -0.992446 -1.519592 4 8 0 -0.807955 0.396984 -1.196118 5 7 0 -2.255501 1.996878 0.865967 6 7 0 1.600504 -1.023718 0.196356 7 7 0 -2.029975 2.790327 -0.216690 8 7 0 -3.937007 3.410277 0.845830 9 7 0 8.793495 0.589380 -1.734775 10 6 0 -1.523641 -0.146199 -0.106709 11 6 0 -0.842405 -1.501566 0.249900 12 6 0 -1.426843 0.829499 1.088601 13 6 0 -2.985989 -0.386914 -0.484868 14 6 0 -0.759836 -2.411105 -0.971215 15 6 0 0.517009 -1.309890 0.857798 16 6 0 -3.939266 -0.822891 0.435769 17 6 0 -3.439734 -0.164604 -1.786881 18 6 0 2.689735 -0.895486 1.030522 19 6 0 -5.271986 -1.033542 0.123065 20 6 0 -4.766589 -0.363406 -2.154532 21 6 0 -3.398418 2.372146 1.469183 22 6 0 2.417476 -1.094087 2.365336 23 6 0 -5.661032 -0.795894 -1.187266 24 6 0 3.997940 -0.576521 0.456184 25 6 0 -3.067736 3.617743 -0.173486 26 6 0 5.138167 -0.428321 1.262847 27 6 0 4.130934 -0.412543 -0.931884 28 6 0 6.369398 -0.129020 0.707626 29 6 0 5.357841 -0.113227 -1.499522 30 6 0 6.490295 0.031048 -0.682857 31 6 0 7.754769 0.337844 -1.259996 32 1 0 -1.481422 -1.970426 1.006741 33 1 0 -0.386722 1.149854 1.197335 34 1 0 -1.753146 0.369438 2.022118 35 1 0 -0.119273 -1.965803 -1.733848 36 1 0 -1.751751 -2.572757 -1.400860 37 1 0 -0.343368 -3.382344 -0.695402 38 1 0 -1.066900 1.333388 -1.264845 39 1 0 -2.718378 0.168939 -2.525196 40 1 0 -5.976053 -1.367678 0.874729 41 1 0 -5.107000 -0.188658 -3.168400 42 1 0 -3.781651 1.871134 2.347550 43 1 0 3.091555 -1.057632 3.209268 44 1 0 -3.188829 4.403028 -0.906452 45 1 0 5.064405 -0.547677 2.339262 46 1 0 3.252313 -0.524498 -1.557675 47 1 0 7.243072 -0.017181 1.340797 48 1 0 5.449595 0.010614 -2.573449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428371 0.000000 3 F 8.749054 4.687467 0.000000 4 O 4.498542 4.261859 6.304047 0.000000 5 N 4.899354 3.418342 6.053996 2.984501 0.000000 6 N 2.573580 5.381999 8.719537 3.123789 4.943800 7 N 5.806067 4.561001 6.340226 2.860193 1.361091 8 N 6.986237 4.555377 5.835072 4.800047 2.196717 9 N 9.349463 12.932347 15.822698 9.618472 11.437885 10 C 3.769988 2.880345 5.669311 1.412114 2.464650 11 C 2.837434 3.124509 6.377639 2.386764 3.823021 12 C 3.503013 2.909750 6.372634 2.406248 1.448798 13 C 4.964207 2.371858 4.139872 2.421611 2.835636 14 C 3.988503 4.118110 6.372789 2.817492 5.004255 15 C 1.755822 4.176849 7.841304 2.981194 4.315274 16 C 5.209465 1.357133 3.592696 3.735807 3.312285 17 C 6.203072 3.617828 3.614963 2.755112 3.621052 18 C 2.543160 6.290653 9.970325 4.343068 5.731336 19 C 6.531912 2.340439 2.347466 4.869725 4.339877 20 C 7.366547 4.114657 2.357843 4.143372 4.582567 21 C 5.763877 3.429798 5.732023 4.208989 1.345717 22 C 1.710464 6.013607 10.140210 5.030969 5.799904 23 C 7.480119 3.595048 1.344082 4.997539 4.859319 24 C 3.975739 7.678392 11.131058 5.174402 6.774646 25 C 6.932039 5.056361 6.174618 4.065178 2.089830 26 C 4.688125 8.733172 12.415590 6.487219 7.791369 27 C 4.985196 8.161018 11.110120 5.011764 7.058621 28 C 6.063032 10.024008 13.530392 7.444147 8.884447 29 C 6.297777 9.528045 12.337690 6.194305 8.246882 30 C 6.763943 10.390601 13.503627 7.325422 9.096829 31 C 8.182721 11.783219 14.765573 8.563167 10.367142 32 H 2.792940 2.385743 6.101423 3.303146 4.044566 33 H 3.170843 3.894401 7.418060 2.544183 2.078362 34 H 3.159259 2.315110 6.433489 3.354278 2.058544 35 H 4.442117 4.962465 6.901535 2.519166 5.198591 36 H 4.846550 3.917969 5.432984 3.122824 5.125801 37 H 3.965172 4.653474 7.072356 3.840557 5.918628 38 H 5.098130 4.559255 6.329866 0.973975 2.528508 39 H 6.396858 4.495146 4.500410 2.338411 3.880155 40 H 6.952813 2.578879 2.611352 5.840520 5.016256 41 H 8.319095 5.198113 2.599161 4.765990 5.402197 42 H 5.636787 2.990576 5.760520 4.855262 2.130735 43 H 2.444032 6.817400 11.098125 6.060488 6.588786 44 H 7.884858 6.059237 6.604691 4.669139 3.130835 45 H 4.405424 8.662077 12.625277 6.919242 7.888370 46 H 4.927604 7.578862 10.211577 4.179191 6.524370 47 H 6.756441 10.859660 14.509745 8.451421 9.721357 48 H 7.127399 10.037111 12.483134 6.418977 8.668526 6 7 8 9 10 6 N 0.000000 7 N 5.281849 0.000000 8 N 7.123634 2.269374 0.000000 9 N 7.620398 11.148823 13.292203 0.000000 10 C 3.259167 2.981889 4.402294 10.470671 0.000000 11 C 2.489781 4.477541 5.835914 10.057909 1.558291 12 C 3.659965 2.431543 3.608362 10.605867 1.546003 13 C 4.680332 3.328775 4.134471 11.885775 1.529513 14 C 2.976453 5.407168 6.876377 10.042513 2.541764 15 C 1.301292 4.945041 6.489867 8.878563 2.539429 16 C 5.548577 4.138410 4.252983 12.993420 2.566601 17 C 5.484096 3.631052 4.467463 12.256553 2.548476 18 C 1.377933 6.116897 7.904898 6.863496 4.428009 19 C 6.872888 5.024743 4.695965 14.280168 3.858791 20 C 6.819279 4.603294 4.891938 13.599995 3.841545 21 C 6.175856 2.211262 1.325278 12.731313 3.512875 22 C 2.318807 6.444793 7.935845 7.765216 4.747831 23 C 7.395690 5.194956 4.979720 14.531073 4.325242 24 C 2.452589 6.937160 8.888743 5.399720 5.566855 25 C 6.593361 1.327942 1.355611 12.340883 4.068901 26 C 3.742587 7.995686 9.862430 4.835583 6.806979 27 C 2.837170 6.980450 9.103070 4.836110 5.720670 28 C 4.878958 8.940158 10.898060 3.515347 7.934954 29 C 4.221679 8.040903 10.213225 3.514643 7.021097 30 C 5.078937 8.968051 11.067281 2.592874 8.036574 31 C 6.469142 10.141222 12.270778 1.169459 9.362332 32 H 3.324342 4.945954 5.916735 10.938118 2.137605 33 H 3.110537 2.718621 4.223457 9.653381 2.161682 34 H 4.064635 3.309018 3.924232 11.197957 2.202376 35 H 2.751518 5.345402 7.080400 9.271806 2.816165 36 H 4.023460 5.499303 6.754232 11.014210 2.759536 37 H 3.183864 6.416828 7.837687 10.016843 3.494601 38 H 3.847870 2.036864 4.123825 9.899584 1.933667 39 H 5.242329 3.560165 4.832716 11.546633 2.715840 40 H 7.614638 5.835386 5.194939 15.125446 4.720086 41 H 7.550465 5.201445 5.516817 13.995870 4.713409 42 H 6.478842 3.238613 2.155982 13.283168 3.897644 43 H 3.361848 7.264575 8.657294 7.724527 5.755558 44 H 7.321439 2.102265 2.148446 12.601830 4.909981 45 H 4.100886 8.246538 9.945911 5.638864 7.038913 46 H 2.460553 6.378784 8.540821 5.654802 5.005811 47 H 5.844778 9.813118 11.704129 3.497266 8.886347 48 H 4.853573 8.320162 10.552606 3.495713 7.398339 11 12 13 14 15 11 C 0.000000 12 C 2.545359 0.000000 13 C 2.525329 2.527133 0.000000 14 C 1.524861 3.897340 3.047891 0.000000 15 C 1.501427 2.899795 3.863370 2.487629 0.000000 16 C 3.175799 3.077150 1.395129 3.822408 4.502628 17 C 3.561188 3.648064 1.396618 3.590812 4.895081 18 C 3.667794 4.463761 5.896516 4.266567 2.218627 19 C 4.456043 4.380446 2.452243 4.842998 5.841974 20 C 4.740878 4.805709 2.441079 4.652675 6.155190 21 C 4.798489 2.532136 3.405998 5.983072 5.409412 22 C 3.907420 4.484308 6.149894 4.791912 2.435368 23 C 5.077656 5.074429 2.795798 5.165008 6.527991 24 C 4.932261 5.639602 7.049595 5.295243 3.579945 25 C 5.598096 3.472708 4.017576 6.504597 6.180251 26 C 6.159964 6.686691 8.310122 6.611271 4.721900 27 C 5.226536 6.042674 7.130993 5.283505 4.131422 28 C 7.355508 7.864177 9.434608 7.671532 5.972225 29 C 6.590220 7.322503 8.409751 6.556319 5.515670 30 C 7.549001 8.152095 9.487563 7.655825 6.312835 31 C 8.920460 9.489975 10.793052 8.952017 7.719149 32 H 1.095893 2.801653 2.645020 2.151092 2.110028 33 H 2.852246 1.093756 3.456537 4.185959 2.642414 34 H 2.733288 1.090680 2.894296 4.204537 3.054404 35 H 2.161873 4.182066 3.502984 1.090974 2.748037 36 H 2.167803 4.228277 2.672133 1.092987 3.441459 37 H 2.163322 4.700661 4.000047 1.092165 2.729056 38 H 3.222082 2.433551 2.692713 3.768519 3.741831 39 H 3.743129 3.894090 2.131555 3.592683 4.909105 40 H 5.173266 5.056544 3.427957 5.630735 6.493341 41 H 5.620967 5.718589 3.426272 5.353945 7.006918 42 H 4.941094 2.866196 3.708700 6.203478 5.551283 43 H 4.942770 5.336142 7.143742 5.843077 3.495903 44 H 6.458102 4.455889 4.812735 7.234405 7.034433 45 H 6.337644 6.752560 8.532901 6.953661 4.842986 46 H 4.581343 5.543518 6.331371 4.472199 3.732726 47 H 8.292671 8.714809 10.397281 8.667341 6.866172 48 H 7.060258 7.833683 8.699384 6.854846 6.152040 16 17 18 19 20 16 C 0.000000 17 C 2.371296 0.000000 18 C 6.656024 6.785450 0.000000 19 C 1.385027 2.785695 8.014458 0.000000 20 C 2.757761 1.391127 8.125543 2.427336 0.000000 21 C 3.401283 4.127803 6.923543 4.113514 4.741987 22 C 6.648680 7.239596 1.376698 8.009948 8.519031 23 C 2.366315 2.385839 8.640823 1.387373 1.386607 24 C 7.941055 7.779460 1.463900 9.287161 9.147580 25 C 4.566178 4.128871 7.413997 5.155688 4.760272 26 C 9.123571 9.107731 2.503405 10.489837 10.477924 27 C 8.195547 7.622828 2.482202 9.482271 8.981269 28 C 10.335566 10.121408 3.772486 11.691095 11.500309 29 C 9.522876 8.802417 3.759234 10.792265 10.148680 30 C 10.524081 9.993129 4.270643 11.837826 11.359527 31 C 11.873221 11.218153 5.694045 13.171557 12.572842 32 H 2.771974 3.860091 4.307507 4.003374 4.834096 33 H 4.134281 4.467015 3.698085 5.457754 5.719108 34 H 2.952503 4.199792 4.724668 4.237569 5.202144 35 H 4.539365 3.777908 4.083852 5.555870 4.933781 36 H 3.349695 2.966058 5.334009 4.133229 3.812939 37 H 4.556406 4.597027 4.285206 5.520692 5.550490 38 H 3.973929 2.854268 4.934460 5.021096 4.166335 39 H 3.352851 1.084765 6.559254 3.870422 2.148476 40 H 2.153597 3.868393 8.680042 1.082754 3.412886 41 H 3.841339 2.165399 8.883672 3.402175 1.083672 42 H 3.307192 4.621110 7.160139 3.950516 5.121720 43 H 7.561736 8.271441 2.221415 8.914822 9.539535 44 H 5.447471 4.658473 8.147616 5.912338 5.173579 45 H 9.206797 9.460030 2.733647 10.582465 10.810947 46 H 7.468713 6.705636 2.674489 8.703315 8.042697 47 H 11.247797 11.132226 4.647641 12.615171 12.512759 48 H 9.894485 8.925781 4.628872 11.104673 10.231608 21 22 23 24 25 21 C 0.000000 22 C 6.829530 0.000000 23 C 4.713027 8.830187 0.000000 24 C 8.026637 2.531916 9.800244 0.000000 25 C 2.087876 7.663844 5.218536 8.240880 0.000000 26 C 8.986572 3.010131 11.079750 1.404559 9.261238 27 C 8.379186 3.777843 9.802794 1.404033 8.284879 28 C 10.111678 4.392840 12.196991 2.426375 10.191864 29 C 9.574046 4.954287 11.044415 2.426677 9.309611 30 C 10.387428 5.210112 12.189873 2.806847 10.221536 31 C 11.661063 6.609097 13.463817 4.230261 11.360672 32 H 4.769345 4.220801 4.864394 5.680624 5.927644 33 H 3.261627 3.776642 6.106603 4.770213 3.893258 34 H 2.650187 4.433260 5.189385 6.035062 4.135251 35 H 6.311101 4.898806 5.690214 4.865983 6.504164 36 H 5.949850 5.809746 4.299459 6.363373 6.446747 37 H 6.865342 4.714499 5.933735 5.295824 7.529661 38 H 3.740308 5.586745 5.064179 5.679991 3.226870 39 H 4.612119 7.203439 3.373451 7.386018 4.188895 40 H 4.580814 8.529249 2.162868 10.014072 5.866130 41 H 5.566341 9.384017 2.144896 9.807547 5.255169 42 H 1.081392 6.871828 4.810409 8.371995 3.148959 43 H 7.543940 1.080710 9.798255 2.938106 8.440321 44 H 3.132420 8.506087 5.763630 8.848860 1.081007 45 H 8.994541 2.702864 11.293051 2.164292 9.476093 46 H 7.860321 4.051099 8.925166 2.148091 7.682263 47 H 10.907185 5.049335 13.172449 3.409734 11.037141 48 H 10.010347 5.899637 11.225774 3.410383 9.555948 26 27 28 29 30 26 C 0.000000 27 C 2.414873 0.000000 28 C 1.383395 2.789104 0.000000 29 C 2.788946 1.384595 2.427962 0.000000 30 C 2.413510 2.413581 1.404878 1.403641 0.000000 31 C 3.714613 3.715228 2.451276 2.450735 1.423415 32 H 6.801665 6.138714 8.069426 7.517052 8.391002 33 H 5.746245 5.232960 6.893511 6.470581 7.216662 34 H 6.978762 6.630235 8.243305 7.949909 8.682495 35 H 6.243774 4.595653 7.171990 5.786685 6.984153 36 H 7.691873 6.284301 8.739029 7.523650 8.673330 37 H 6.527497 5.375409 7.590378 6.620991 7.638740 38 H 6.927893 5.493324 7.831208 6.589770 7.690643 39 H 8.742499 7.056191 9.650264 8.145976 9.392171 40 H 11.160597 10.311514 12.408560 11.647655 12.640900 41 H 11.164983 9.507447 12.113416 10.597346 11.862691 42 H 9.275087 8.864472 10.475389 10.112763 10.866562 43 H 2.893650 4.318053 4.226675 5.310429 5.280653 44 H 9.868468 8.761809 10.700674 9.684723 10.623072 45 H 1.085521 3.404412 2.130849 3.874417 3.391355 46 H 3.394265 1.084492 3.873527 2.146106 3.399774 47 H 2.146098 3.873860 1.084767 3.410386 2.159670 48 H 3.873863 2.147712 3.410424 1.084931 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786391 0.000000 33 H 8.542934 3.312226 0.000000 34 H 10.058515 2.565110 1.776635 0.000000 35 H 8.217778 3.060442 4.286103 4.714889 0.000000 36 H 9.943106 2.496482 4.740438 4.513678 1.773205 37 H 8.929636 2.487162 4.911736 4.842341 1.770644 38 H 8.877667 4.030771 2.560987 3.493459 3.464480 39 H 10.550643 4.310629 4.500672 4.652949 3.455242 40 H 14.000048 4.536787 6.138621 4.708186 6.439278 41 H 13.013236 5.809588 6.567517 6.204941 5.485763 42 H 12.184185 4.674014 3.656335 2.544765 6.692751 43 H 6.608119 5.157174 4.584679 5.188158 5.963941 44 H 11.679600 6.869968 4.781304 5.187249 7.118200 45 H 4.580051 6.829911 5.822404 6.886268 6.743280 46 H 4.593948 5.574513 4.861699 6.218413 3.670966 47 H 2.674323 8.946707 7.719865 9.030261 8.213081 48 H 2.673212 8.048682 7.041255 8.551460 5.968538 36 37 38 39 40 36 H 0.000000 37 H 1.771058 0.000000 38 H 3.968058 4.804778 0.000000 39 H 3.116953 4.647626 2.381555 0.000000 40 H 4.947247 6.184767 5.997776 4.953093 0.000000 41 H 4.479489 6.245602 4.718321 2.499421 4.300260 42 H 6.157860 6.977133 4.550653 5.269884 4.180252 43 H 6.856128 5.696440 6.559528 8.254930 9.368443 44 H 7.139412 8.291756 3.748829 4.557320 6.651486 45 H 8.034266 6.818250 7.356690 9.205878 11.167317 46 H 5.409308 4.673299 4.710955 6.088194 9.580725 47 H 9.744459 8.545437 8.813004 10.686956 13.296102 48 H 7.740036 6.971201 6.776938 8.169650 12.013953 41 42 43 44 45 41 H 0.000000 42 H 6.035313 0.000000 43 H 10.423343 7.520718 0.000000 44 H 5.466203 4.165388 9.284459 0.000000 45 H 11.572412 9.170792 2.215649 10.156772 0.000000 46 H 8.519703 8.394432 4.799356 8.135903 4.297712 47 H 13.148633 11.230485 4.669990 11.550452 2.454577 48 H 10.575225 10.625144 6.335717 9.833339 4.959313 46 47 48 46 H 0.000000 47 H 4.958293 0.000000 48 H 2.479151 4.305654 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): 0.2935864 0.0605728 0.0594233 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 3101.9909919170 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.000000 0.000005 -0.000004 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1658 1503. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2909 1150. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001252 -0.000004390 -0.000000645 2 9 0.000000078 -0.000002739 -0.000002185 3 9 -0.000001810 0.000001732 -0.000003612 4 8 0.000000132 0.000003016 0.000000104 5 7 -0.000003157 -0.000000951 0.000003250 6 7 -0.000000887 -0.000001562 -0.000000688 7 7 -0.000001895 -0.000001675 0.000004070 8 7 -0.000002913 -0.000001917 0.000004362 9 7 0.000000358 0.000003557 0.000003258 10 6 -0.000002226 0.000000764 0.000000149 11 6 0.000001013 -0.000001419 -0.000001620 12 6 0.000001649 -0.000003250 -0.000000091 13 6 0.000001332 0.000000523 0.000001152 14 6 0.000000074 0.000002801 -0.000002723 15 6 -0.000000400 -0.000000305 -0.000004862 16 6 0.000002159 -0.000000083 -0.000002763 17 6 0.000000529 0.000002761 -0.000000780 18 6 0.000002270 -0.000000185 -0.000000159 19 6 -0.000002896 -0.000000918 -0.000004224 20 6 0.000000836 0.000003288 -0.000001839 21 6 0.000002428 -0.000001929 0.000003512 22 6 -0.000002384 -0.000004268 -0.000001755 23 6 0.000002975 0.000001483 0.000001057 24 6 -0.000001359 -0.000000719 -0.000000792 25 6 0.000003254 0.000000868 0.000006356 26 6 -0.000000523 -0.000001914 0.000000145 27 6 0.000000139 0.000001498 0.000002470 28 6 -0.000000104 -0.000000581 -0.000000337 29 6 0.000000781 0.000002964 -0.000000155 30 6 0.000000087 0.000001514 0.000003349 31 6 0.000000471 0.000002176 0.000000180 32 1 -0.000000051 -0.000002294 -0.000003233 33 1 -0.000000420 -0.000001679 0.000002298 34 1 -0.000000775 -0.000003733 0.000000604 35 1 0.000000137 0.000002353 -0.000003167 36 1 0.000000181 0.000001876 -0.000004640 37 1 0.000000480 0.000000660 -0.000005522 38 1 0.000000369 0.000001987 0.000002170 39 1 -0.000000229 0.000003826 -0.000000354 40 1 0.000000481 -0.000001720 -0.000002771 41 1 0.000000520 0.000004867 -0.000000775 42 1 -0.000000805 -0.000004255 0.000002438 43 1 -0.000000610 -0.000005200 -0.000000790 44 1 -0.000000534 0.000001367 0.000006960 45 1 -0.000000251 -0.000003542 0.000000320 46 1 0.000000177 0.000002674 -0.000000516 47 1 -0.000000389 -0.000001809 0.000001345 48 1 0.000000456 0.000004482 0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006960 RMS 0.000002323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002320 RMS 0.000000547 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= -4.62D-10 DEPred=-4.97D-10 R= 9.30D-01 Trust test= 9.30D-01 RLast= 3.07D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00237 0.00303 0.00500 0.00516 Eigenvalues --- 0.00739 0.00989 0.01378 0.01477 0.01539 Eigenvalues --- 0.01635 0.01801 0.01860 0.02029 0.02042 Eigenvalues --- 0.02107 0.02118 0.02127 0.02135 0.02151 Eigenvalues --- 0.02171 0.02172 0.02196 0.02207 0.02213 Eigenvalues --- 0.02229 0.02239 0.02257 0.02261 0.02271 Eigenvalues --- 0.02399 0.02462 0.02517 0.02805 0.03955 Eigenvalues --- 0.04545 0.04950 0.05075 0.05489 0.05625 Eigenvalues --- 0.05673 0.05841 0.06166 0.06244 0.06899 Eigenvalues --- 0.07709 0.07828 0.08436 0.09327 0.12673 Eigenvalues --- 0.14978 0.15559 0.15929 0.15994 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16007 0.16009 Eigenvalues --- 0.16017 0.16070 0.16160 0.16370 0.17196 Eigenvalues --- 0.17565 0.19171 0.19728 0.21601 0.22036 Eigenvalues --- 0.22535 0.22807 0.23387 0.23659 0.24160 Eigenvalues --- 0.24279 0.24452 0.24795 0.24932 0.24980 Eigenvalues --- 0.25057 0.25378 0.25774 0.26116 0.27105 Eigenvalues --- 0.27976 0.28570 0.29513 0.30438 0.31758 Eigenvalues --- 0.32382 0.32797 0.32978 0.33739 0.34346 Eigenvalues --- 0.34439 0.34522 0.34616 0.34913 0.35325 Eigenvalues --- 0.35342 0.35386 0.35407 0.35516 0.35571 Eigenvalues --- 0.35658 0.35839 0.35902 0.36070 0.36348 Eigenvalues --- 0.37543 0.39564 0.41465 0.42023 0.42233 Eigenvalues --- 0.42948 0.43034 0.44756 0.45045 0.46025 Eigenvalues --- 0.46543 0.46770 0.47049 0.47219 0.47622 Eigenvalues --- 0.47997 0.48401 0.48616 0.50865 0.52044 Eigenvalues --- 0.52855 0.53114 0.54574 0.56792 0.60639 Eigenvalues --- 0.62112 0.65050 1.22124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.21983929D-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= 1.31612074D-03 Quartic linear search produced a step of -0.08060. Iteration 1 RMS(Cart)= 0.00003354 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 3.31802 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23231 -0.00000 -0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 0.00000 2.66851 R6 1.84055 -0.00000 -0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73783 R9 2.54304 -0.00000 -0.00000 -0.00000 -0.00000 2.54304 R10 2.45909 -0.00000 -0.00000 0.00000 0.00000 2.45909 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50945 -0.00000 0.00000 -0.00000 -0.00000 2.50945 R13 2.50441 0.00000 0.00000 0.00000 0.00000 2.50441 R14 2.56173 0.00000 0.00000 0.00000 0.00000 2.56173 R15 2.20996 -0.00000 -0.00000 0.00000 0.00000 2.20996 R16 2.94474 0.00000 0.00000 0.00000 0.00000 2.94475 R17 2.92152 -0.00000 -0.00000 -0.00000 -0.00000 2.92152 R18 2.89036 -0.00000 -0.00000 -0.00000 -0.00000 2.89036 R19 2.88157 -0.00000 -0.00000 -0.00000 -0.00000 2.88157 R20 2.83729 -0.00000 -0.00000 -0.00000 -0.00000 2.83729 R21 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 -0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 0.00000 -0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 -0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 -0.00000 0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 -0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 -0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 -0.00000 0.00000 0.00000 2.62031 R37 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 -0.00000 -0.00000 2.04353 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 -0.00000 -0.00000 0.00000 0.00000 2.65423 R41 2.65324 -0.00000 -0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 -0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 -0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 -0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 -0.00000 0.00000 0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68986 0.00000 0.00000 0.00000 0.00000 2.68986 A1 1.55788 0.00000 -0.00000 0.00000 0.00000 1.55788 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09114 -0.00000 -0.00000 -0.00000 -0.00000 2.09114 A4 1.91210 0.00000 -0.00000 0.00000 0.00000 1.91210 A5 2.26735 0.00000 -0.00000 0.00001 0.00001 2.26736 A6 1.95081 0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78540 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89861 -0.00000 -0.00000 0.00000 0.00000 1.89862 A11 1.93303 0.00000 -0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A15 1.93822 -0.00000 -0.00000 0.00000 0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90650 -0.00000 -0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 -0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 -0.00000 -0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 -0.00000 -0.00000 0.00000 -0.00000 1.89989 A23 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 -0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 -0.00000 0.00000 0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 -0.00000 0.00000 0.00000 1.93250 A32 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 -0.00000 -0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 -0.00000 -0.00000 -0.00000 -0.00000 1.89190 A35 1.89000 -0.00000 -0.00000 -0.00000 -0.00000 1.89000 A36 1.98690 -0.00000 -0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 -0.00000 -0.00000 -0.00000 -0.00000 2.11147 A38 2.18481 0.00000 0.00000 0.00000 0.00001 2.18481 A39 2.07744 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0.00000 0.00000 1.92799 A58 2.10415 -0.00000 0.00000 -0.00000 -0.00000 2.10415 A59 2.25097 -0.00000 -0.00000 0.00000 0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 -0.00000 -0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 0.00000 -0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 -0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 0.00000 -0.00000 0.00000 0.00000 2.01554 A67 2.11544 0.00000 0.00000 -0.00000 0.00000 2.11544 A68 2.15218 -0.00000 -0.00000 -0.00000 -0.00000 2.15218 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A71 2.07401 -0.00000 -0.00000 -0.00000 -0.00000 2.07401 A72 2.11121 0.00000 -0.00000 0.00000 0.00000 2.11121 A73 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A74 2.09862 -0.00000 -0.00000 -0.00000 -0.00000 2.09861 A75 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A76 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.747329D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761184 -1.457137 2.590303 2 9 0 -3.561206 -1.044546 1.720201 3 9 0 -6.948474 -0.992472 -1.519563 4 8 0 -0.807961 0.396976 -1.196141 5 7 0 -2.255493 1.996881 0.865941 6 7 0 1.600502 -1.023720 0.196350 7 7 0 -2.029980 2.790309 -0.216733 8 7 0 -3.936967 3.410320 0.845837 9 7 0 8.793498 0.589425 -1.734736 10 6 0 -1.523641 -0.146201 -0.106726 11 6 0 -0.842410 -1.501569 0.249892 12 6 0 -1.426835 0.829501 1.088578 13 6 0 -2.985991 -0.386914 -0.484872 14 6 0 -0.759852 -2.411122 -0.971214 15 6 0 0.517005 -1.309897 0.857787 16 6 0 -3.939262 -0.822877 0.435776 17 6 0 -3.439746 -0.164627 -1.786886 18 6 0 2.689732 -0.895496 1.030519 19 6 0 -5.271985 -1.033537 0.123087 20 6 0 -4.766603 -0.363436 -2.154524 21 6 0 -3.398380 2.372186 1.469188 22 6 0 2.417471 -1.094122 2.365330 23 6 0 -5.661039 -0.795910 -1.187245 24 6 0 3.997936 -0.576519 0.456189 25 6 0 -3.067714 3.617756 -0.173503 26 6 0 5.138168 -0.428355 1.262851 27 6 0 4.130927 -0.412495 -0.931874 28 6 0 6.369400 -0.129042 0.707636 29 6 0 5.357834 -0.113168 -1.499508 30 6 0 6.490292 0.031072 -0.682842 31 6 0 7.754766 0.337879 -1.259976 32 1 0 -1.481427 -1.970421 1.006738 33 1 0 -0.386713 1.149856 1.197307 34 1 0 -1.753137 0.369446 2.022097 35 1 0 -0.119284 -1.965839 -1.733853 36 1 0 -1.751769 -2.572766 -1.400858 37 1 0 -0.343398 -3.382364 -0.695390 38 1 0 -1.066903 1.333380 -1.264872 39 1 0 -2.718398 0.168905 -2.525215 40 1 0 -5.976044 -1.367662 0.874762 41 1 0 -5.107021 -0.188705 -3.168393 42 1 0 -3.781598 1.871194 2.347573 43 1 0 3.091549 -1.057681 3.209264 44 1 0 -3.188812 4.403033 -0.906476 45 1 0 5.064411 -0.547750 2.339262 46 1 0 3.252305 -0.524425 -1.557667 47 1 0 7.243076 -0.017232 1.340808 48 1 0 5.449585 0.010708 -2.573431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428359 0.000000 3 F 8.749043 4.687469 0.000000 4 O 4.498568 4.261854 6.304052 0.000000 5 N 4.899388 3.418322 6.054002 2.984498 0.000000 6 N 2.573581 5.381987 8.719537 3.123795 4.943792 7 N 5.806104 4.560973 6.340219 2.860178 1.361090 8 N 6.986266 4.555385 5.835141 4.800062 2.196718 9 N 9.349462 12.932330 15.822717 9.618478 11.437860 10 C 3.770006 2.880339 5.669312 1.412114 2.464647 11 C 2.837431 3.124505 6.377631 2.386770 3.823018 12 C 3.503044 2.909732 6.372636 2.406247 1.448798 13 C 4.964212 2.371856 4.139874 2.421612 2.835631 14 C 3.988489 4.118109 6.372778 2.817502 5.004254 15 C 1.755823 4.176837 7.841296 2.981203 4.315274 16 C 5.209459 1.357133 3.592697 3.735806 3.312273 17 C 6.203078 3.617826 3.614964 2.755117 3.621058 18 C 2.543160 6.290636 9.970323 4.343081 5.731333 19 C 6.531900 2.340440 2.347467 4.869727 4.339872 20 C 7.366546 4.114655 2.357844 4.143377 4.582573 21 C 5.763904 3.429807 5.732079 4.209004 1.345716 22 C 1.710462 6.013587 10.140200 5.030990 5.799919 23 C 7.480110 3.595047 1.344083 4.997542 4.859321 24 C 3.975739 7.678373 11.131061 5.174411 6.774633 25 C 6.932072 5.056353 6.174656 4.065182 2.089828 26 C 4.688124 8.733154 12.415595 6.487239 7.791375 27 C 4.985196 8.160999 11.110126 5.011755 7.058583 28 C 6.063031 10.023989 13.530399 7.444163 8.884446 29 C 6.297777 9.528025 12.337699 6.194296 8.246842 30 C 6.763942 10.390581 13.503636 7.325425 9.096806 31 C 8.182721 11.783199 14.765585 8.563169 10.367116 32 H 2.792928 2.385739 6.101408 3.303150 4.044562 33 H 3.170886 3.894383 7.418063 2.544185 2.078363 34 H 3.159283 2.315087 6.433483 3.354277 2.058544 35 H 4.442109 4.962469 6.901537 2.519187 5.198602 36 H 4.846538 3.917975 5.432970 3.122827 5.125796 37 H 3.965146 4.653467 7.072332 3.840570 5.918626 38 H 5.098162 4.559247 6.329877 0.973975 2.528506 39 H 6.396877 4.495146 4.500408 2.338424 3.880169 40 H 6.952793 2.578879 2.611356 5.840520 5.016247 41 H 8.319095 5.198111 2.599160 4.765996 5.402208 42 H 5.636805 2.990603 5.760592 4.855281 2.130734 43 H 2.444029 6.817377 11.098113 6.060511 6.588806 44 H 7.884892 6.059226 6.604727 4.669138 3.130832 45 H 4.405424 8.662061 12.625281 6.919272 7.888397 46 H 4.927605 7.578843 10.211582 4.179166 6.524315 47 H 6.756440 10.859642 14.509752 8.451442 9.721366 48 H 7.127399 10.037091 12.483144 6.418957 8.668471 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123629 2.269375 0.000000 9 N 7.620401 11.148807 13.292160 0.000000 10 C 3.259166 2.981873 4.402312 10.470669 0.000000 11 C 2.489784 4.477530 5.835930 10.057918 1.558292 12 C 3.659954 2.431540 3.608367 10.605844 1.546001 13 C 4.680331 3.328753 4.134504 11.885779 1.529511 14 C 2.976468 5.407156 6.876402 10.042547 2.541767 15 C 1.301293 4.945040 6.489873 8.878566 2.539431 16 C 5.548571 4.138385 4.253012 12.993417 2.566597 17 C 5.484101 3.631041 4.467516 12.256572 2.548477 18 C 1.377934 6.116901 7.904890 6.863496 4.428012 19 C 6.872884 5.024725 4.696009 14.280172 3.858790 20 C 6.819282 4.603286 4.892003 13.600018 3.841545 21 C 6.175849 2.211261 1.325279 12.731270 3.512894 22 C 2.318808 6.444818 7.935851 7.765216 4.747840 23 C 7.395689 5.194944 4.979781 14.531089 4.325241 24 C 2.452590 6.937156 8.888723 5.399721 5.566854 25 C 6.593355 1.327942 1.355611 12.340850 4.068905 26 C 3.742589 7.995706 9.862424 4.835580 6.806986 27 C 2.837171 6.980413 9.103026 4.836113 5.720658 28 C 4.878960 8.940171 10.898044 3.515342 7.934959 29 C 4.221680 8.040864 10.213174 3.514648 7.021085 30 C 5.078938 8.968037 11.067244 2.592874 8.036570 31 C 6.469143 10.141205 12.270736 1.169460 9.362327 32 H 3.324343 4.945941 5.916750 10.938125 2.137607 33 H 3.110526 2.718625 4.223450 9.653353 2.161683 34 H 4.064622 3.309015 3.924234 11.197932 2.202373 35 H 2.751533 5.345405 7.080437 9.271842 2.816176 36 H 4.023473 5.499284 6.754261 11.014244 2.759536 37 H 3.183889 6.416818 7.837708 10.016896 3.494603 38 H 3.847874 2.036849 4.123837 9.899583 1.933668 39 H 5.242344 3.560163 4.832770 11.546664 2.715847 40 H 7.614630 5.835366 5.194976 15.125443 4.720082 41 H 7.550471 5.201442 5.516887 13.995902 4.713409 42 H 6.478834 3.238611 2.155982 13.283118 3.897670 43 H 3.361848 7.264609 8.657300 7.724527 5.755568 44 H 7.321434 2.102264 2.148445 12.601800 4.909982 45 H 4.100888 8.246583 9.945925 5.638858 7.038930 46 H 2.460554 6.378722 8.540765 5.654806 5.005791 47 H 5.844779 9.813144 11.704122 3.497257 8.886356 48 H 4.853573 8.320102 10.552540 3.495722 7.398320 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525326 2.527129 0.000000 14 C 1.524861 3.897338 3.047891 0.000000 15 C 1.501427 2.899794 3.863368 2.487630 0.000000 16 C 3.175794 3.077140 1.395128 3.822406 4.502621 17 C 3.561184 3.648067 1.396619 3.590806 4.895081 18 C 3.667796 4.463755 5.896516 4.266578 2.218628 19 C 4.456037 4.380441 2.452244 4.842992 5.841965 20 C 4.740871 4.805711 2.441079 4.652665 6.155186 21 C 4.798504 2.532140 3.406032 5.983095 5.409417 22 C 3.907418 4.484318 6.149894 4.791909 2.435368 23 C 5.077648 5.074428 2.795798 5.164999 6.527984 24 C 4.932264 5.639588 7.049595 5.295262 3.579945 25 C 5.598100 3.472707 4.017588 6.504608 6.180253 26 C 6.159967 6.686691 8.310128 6.611282 4.721901 27 C 5.226541 6.042640 7.130988 5.283539 4.131423 28 C 7.355512 7.864171 9.434612 7.671548 5.972226 29 C 6.590226 7.322469 8.409747 6.556354 5.515671 30 C 7.549006 8.152074 9.487562 7.655851 6.312836 31 C 8.920465 9.489952 10.793052 8.952045 7.719150 32 H 1.095893 2.801650 2.645015 2.151088 2.110026 33 H 2.852246 1.093756 3.456535 4.185962 2.642417 34 H 2.733282 1.090680 2.894289 4.204530 3.054399 35 H 2.161874 4.182073 3.502994 1.090974 2.748039 36 H 2.167804 4.228273 2.672131 1.092987 3.441460 37 H 2.163322 4.700658 4.000042 1.092165 2.729060 38 H 3.222086 2.433551 2.692714 3.768528 3.741839 39 H 3.743131 3.894101 2.131558 3.592682 4.909113 40 H 5.173258 5.056535 3.427957 5.630727 6.493328 41 H 5.620960 5.718594 3.426272 5.353934 7.006916 42 H 4.941115 2.866200 3.708745 6.203508 5.551287 43 H 4.942767 5.336156 7.143743 5.843071 3.495902 44 H 6.458104 4.455887 4.812741 7.234413 7.034435 45 H 6.337647 6.752577 8.532911 6.953664 4.842989 46 H 4.581350 5.543471 6.331361 4.472243 3.732727 47 H 8.292673 8.714811 10.397287 8.667353 6.866172 48 H 7.060264 7.833638 8.699375 6.854887 6.152041 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656016 6.785458 0.000000 19 C 1.385028 2.785696 8.014451 0.000000 20 C 2.757759 1.391126 8.125547 2.427336 0.000000 21 C 3.401312 4.127851 6.923531 4.113555 4.742041 22 C 6.648670 7.239603 1.376698 8.009935 8.519032 23 C 2.366314 2.385840 8.640821 1.387371 1.386608 24 C 7.941047 7.779470 1.463899 9.287155 9.147588 25 C 4.566184 4.128902 7.413993 5.155705 4.760310 26 C 9.123565 9.107747 2.503405 10.489833 10.477937 27 C 8.195537 7.622833 2.482201 9.482267 8.981276 28 C 10.335561 10.121425 3.772487 11.691092 11.500324 29 C 9.522867 8.802423 3.759234 10.792263 10.148690 30 C 10.524073 9.993141 4.270643 11.837823 11.359540 31 C 11.873214 11.218166 5.694045 13.171556 12.572857 32 H 2.771967 3.860083 4.307505 4.003363 4.834083 33 H 4.134272 4.467022 3.698080 5.457750 5.719113 34 H 2.952489 4.199790 4.724657 4.237557 5.202140 35 H 4.539371 3.777916 4.083866 5.555874 4.933785 36 H 3.349696 2.966044 5.334019 4.133225 3.812922 37 H 4.556396 4.597017 4.285225 5.520675 5.550472 38 H 3.973927 2.854279 4.934472 5.021099 4.166347 39 H 3.352851 1.084765 6.559274 3.870423 2.148474 40 H 2.153597 3.868394 8.680028 1.082754 3.412887 41 H 3.841337 2.165398 8.883681 3.402175 1.083672 42 H 3.307241 4.621166 7.160120 3.950576 5.121785 43 H 7.561724 8.271449 2.221416 8.914806 9.539536 44 H 5.447472 4.658498 8.147615 5.912352 5.173613 45 H 9.206795 9.460051 2.733648 10.582461 10.810963 46 H 7.468702 6.705635 2.674489 8.703312 8.042700 47 H 11.247792 11.132245 4.647641 12.615168 12.512777 48 H 9.894475 8.925783 4.628872 11.104671 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829530 0.000000 23 C 4.713078 8.830179 0.000000 24 C 8.026613 2.531916 9.800246 0.000000 25 C 2.087874 7.663858 5.218568 8.240865 0.000000 26 C 8.986560 3.010132 11.079754 1.404559 9.261243 27 C 8.379142 3.777843 9.802797 1.404033 8.284835 28 C 10.111658 4.392842 12.196998 2.426376 10.191860 29 C 9.573997 4.954288 11.044420 2.426678 9.309562 30 C 10.387390 5.210113 12.189880 2.806848 10.221507 31 C 11.661021 6.609098 13.463826 4.230262 11.360638 32 H 4.769361 4.220792 4.864380 5.680624 5.927646 33 H 3.261617 3.776660 6.106604 4.770197 3.893252 34 H 2.650189 4.433262 5.189377 6.035044 4.135249 35 H 6.311134 4.898807 5.690217 4.866004 6.504188 36 H 5.949878 5.809744 4.299447 6.363390 6.446756 37 H 6.865359 4.714494 5.933715 5.295855 7.529671 38 H 3.740319 5.586769 5.064187 5.679996 3.226872 39 H 4.612166 7.203459 3.373450 7.386039 4.188931 40 H 4.580847 8.529227 2.162869 10.014060 5.866143 41 H 5.566397 9.384021 2.144897 9.807560 5.255215 42 H 1.081392 6.871818 4.810476 8.371964 3.148957 43 H 7.543940 1.080710 9.798245 2.938108 8.440340 44 H 3.132417 8.506105 5.763658 8.848849 1.081007 45 H 8.994547 2.702867 11.293056 2.164292 9.476121 46 H 7.860268 4.051099 8.925168 2.148091 7.682201 47 H 10.907171 5.049336 13.172455 3.409734 11.037149 48 H 10.010286 5.899637 11.225779 3.410383 9.555879 26 27 28 29 30 26 C 0.000000 27 C 2.414872 0.000000 28 C 1.383395 2.789103 0.000000 29 C 2.788947 1.384596 2.427963 0.000000 30 C 2.413510 2.413580 1.404877 1.403641 0.000000 31 C 3.714614 3.715228 2.451276 2.450735 1.423415 32 H 6.801662 6.138719 8.069425 7.517058 8.391005 33 H 5.746248 5.232918 6.893506 6.470538 7.216636 34 H 6.978755 6.630203 8.243294 7.949876 8.682471 35 H 6.243788 4.595687 7.172008 5.786720 6.984180 36 H 7.691884 6.284332 8.739045 7.523683 8.673355 37 H 6.527515 5.375466 7.590404 6.621049 7.638784 38 H 6.927914 5.493305 7.831223 6.589749 7.690641 39 H 8.742529 7.056205 9.650294 8.145991 9.392194 40 H 11.160584 10.311506 12.408549 11.647648 12.640891 41 H 11.165002 9.507460 12.113438 10.597362 11.862712 42 H 9.275062 8.864427 10.475357 10.112712 10.866517 43 H 2.893653 4.318054 4.226679 5.310432 5.280656 44 H 9.868479 8.761765 10.700676 9.684674 10.623046 45 H 1.085521 3.404411 2.130849 3.874418 3.391354 46 H 3.394265 1.084492 3.873526 2.146106 3.399773 47 H 2.146098 3.873859 1.084766 3.410386 2.159670 48 H 3.873863 2.147712 3.410424 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542905 3.312226 0.000000 34 H 10.058490 2.565103 1.776635 0.000000 35 H 8.217806 3.060441 4.286114 4.714890 0.000000 36 H 9.943134 2.496483 4.740438 4.513672 1.773204 37 H 8.929682 2.487154 4.911741 4.842331 1.770643 38 H 8.877662 4.030774 2.560989 3.493458 3.464501 39 H 10.550666 4.310627 4.500688 4.652955 3.455254 40 H 14.000040 4.536774 6.138612 4.708170 6.439280 41 H 13.013259 5.809575 6.567526 6.204938 5.485767 42 H 12.184136 4.674037 3.656321 2.544767 6.692787 43 H 6.608123 5.157162 4.584702 5.188163 5.963941 44 H 11.679569 6.869968 4.781299 5.187247 7.118222 45 H 4.580051 6.829905 5.822429 6.886276 6.743288 46 H 4.593947 5.574522 4.861641 6.218373 3.671011 47 H 2.674323 8.946704 7.719869 9.030256 8.213096 48 H 2.673212 8.048690 7.041200 8.551419 5.968578 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968061 4.804790 0.000000 39 H 3.116939 4.647623 2.381576 0.000000 40 H 4.947244 6.184748 5.997777 4.953094 0.000000 41 H 4.479469 6.245583 4.718336 2.499416 4.300261 42 H 6.157899 6.977156 4.550667 5.269937 4.180305 43 H 6.856124 5.696431 6.559556 8.254953 9.368417 44 H 7.139417 8.291763 3.748828 4.557350 6.651495 45 H 8.034270 6.818251 7.356727 9.205914 11.167303 46 H 5.409347 4.673373 4.710915 6.088198 9.580719 47 H 9.744471 8.545455 8.813028 10.686990 13.296090 48 H 7.740075 6.971272 6.776902 8.169658 12.013948 41 42 43 44 45 41 H 0.000000 42 H 6.035380 0.000000 43 H 10.423347 7.520703 0.000000 44 H 5.466247 4.165386 9.284484 0.000000 45 H 11.572433 9.170781 2.215653 10.156808 0.000000 46 H 8.519711 8.394384 4.799358 8.135838 4.297712 47 H 13.148657 11.230457 4.669994 11.550468 2.454576 48 H 10.575239 10.625085 6.335720 9.833268 4.959313 46 47 48 46 H 0.000000 47 H 4.958292 0.000000 48 H 2.479150 4.305654 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): 0.2935851 0.0605729 0.0594233 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 3101.9900241405 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1627 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2280 1730. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 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 0.000000091 -0.000003582 -0.000000979 2 9 -0.000000348 -0.000003004 -0.000001857 3 9 -0.000000922 0.000001924 -0.000003159 4 8 0.000000319 0.000001887 -0.000000046 5 7 -0.000002362 -0.000001531 0.000003973 6 7 -0.000001211 -0.000000028 -0.000000115 7 7 -0.000001244 0.000000209 0.000005023 8 7 -0.000000419 -0.000001489 0.000004917 9 7 -0.000000305 0.000003380 0.000002979 10 6 -0.000001267 0.000000298 0.000000728 11 6 0.000000777 -0.000001059 -0.000002373 12 6 0.000001050 -0.000002661 0.000000678 13 6 0.000000678 0.000000431 -0.000000474 14 6 0.000000218 0.000002298 -0.000003274 15 6 0.000000526 -0.000001541 -0.000004440 16 6 0.000001157 -0.000000591 -0.000002325 17 6 0.000000481 0.000002760 -0.000000498 18 6 0.000001373 -0.000001258 -0.000000648 19 6 -0.000001853 -0.000000666 -0.000003649 20 6 0.000000504 0.000003127 -0.000001460 21 6 0.000001616 -0.000002858 0.000003439 22 6 -0.000001465 -0.000004376 -0.000001491 23 6 0.000002087 0.000001473 -0.000000295 24 6 -0.000000770 -0.000000682 -0.000000579 25 6 0.000000707 0.000000648 0.000004322 26 6 -0.000000269 -0.000001718 -0.000000101 27 6 0.000000050 0.000001592 0.000001295 28 6 -0.000000642 -0.000000773 0.000000158 29 6 0.000000542 0.000002788 0.000000994 30 6 0.000000095 0.000001551 0.000002065 31 6 0.000001244 0.000002414 0.000001123 32 1 -0.000000217 -0.000002005 -0.000003150 33 1 -0.000000386 -0.000001839 0.000002154 34 1 -0.000000528 -0.000003567 0.000000619 35 1 0.000000261 0.000002624 -0.000003154 36 1 0.000000262 0.000001989 -0.000004413 37 1 0.000000467 0.000000869 -0.000005534 38 1 0.000000102 0.000001944 0.000002191 39 1 0.000000328 0.000003953 -0.000000155 40 1 0.000000357 -0.000001772 -0.000002785 41 1 0.000000480 0.000004840 -0.000000826 42 1 -0.000000849 -0.000004346 0.000002564 43 1 -0.000000397 -0.000005075 -0.000000946 44 1 -0.000000429 0.000001525 0.000006843 45 1 -0.000000308 -0.000003527 0.000000415 46 1 0.000000180 0.000002710 -0.000000322 47 1 -0.000000197 -0.000001777 0.000001402 48 1 0.000000436 0.000004495 0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006843 RMS 0.000002161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001373 RMS 0.000000319 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 20 21 DE= -1.33D-10 DEPred=-1.75D-10 R= 7.63D-01 Trust test= 7.63D-01 RLast= 1.44D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00133 0.00229 0.00300 0.00481 0.00537 Eigenvalues --- 0.00750 0.00977 0.01394 0.01450 0.01540 Eigenvalues --- 0.01591 0.01804 0.01866 0.02029 0.02042 Eigenvalues --- 0.02108 0.02119 0.02128 0.02145 0.02171 Eigenvalues --- 0.02172 0.02195 0.02207 0.02212 0.02228 Eigenvalues --- 0.02239 0.02257 0.02261 0.02272 0.02307 Eigenvalues --- 0.02454 0.02464 0.02594 0.02833 0.04001 Eigenvalues --- 0.04636 0.04951 0.05085 0.05484 0.05629 Eigenvalues --- 0.05674 0.05848 0.06314 0.06518 0.07046 Eigenvalues --- 0.07742 0.07872 0.08424 0.09298 0.12665 Eigenvalues --- 0.14502 0.15562 0.15921 0.15998 0.15999 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16008 Eigenvalues --- 0.16036 0.16102 0.16121 0.16357 0.17187 Eigenvalues --- 0.17655 0.19242 0.19645 0.20717 0.22051 Eigenvalues --- 0.22475 0.22883 0.23323 0.23674 0.24050 Eigenvalues --- 0.24335 0.24342 0.24866 0.24949 0.25023 Eigenvalues --- 0.25057 0.25237 0.25990 0.26081 0.27118 Eigenvalues --- 0.28088 0.28579 0.29531 0.30566 0.31928 Eigenvalues --- 0.32563 0.33107 0.33356 0.33798 0.34382 Eigenvalues --- 0.34462 0.34523 0.34610 0.34934 0.35332 Eigenvalues --- 0.35355 0.35392 0.35410 0.35522 0.35601 Eigenvalues --- 0.35668 0.35836 0.35898 0.36341 0.36471 Eigenvalues --- 0.37180 0.40220 0.41473 0.42019 0.42226 Eigenvalues --- 0.42917 0.43485 0.44846 0.45088 0.46053 Eigenvalues --- 0.46403 0.46709 0.47084 0.47158 0.47614 Eigenvalues --- 0.48013 0.48214 0.48672 0.51190 0.51385 Eigenvalues --- 0.52115 0.52955 0.54381 0.55658 0.60390 Eigenvalues --- 0.62447 0.66451 1.22684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.04915367D-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= 1.33440962D-03 Quartic linear search produced a step of 0.63604. Iteration 1 RMS(Cart)= 0.00011993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 -0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 -0.00000 0.00000 0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 -0.00000 -0.00000 -0.00000 2.57208 R8 2.73783 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54304 -0.00000 -0.00000 -0.00000 -0.00000 2.54303 R10 2.45909 -0.00000 0.00000 -0.00000 -0.00000 2.45909 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50945 -0.00000 -0.00000 -0.00000 -0.00000 2.50944 R13 2.50441 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56173 0.00000 0.00000 -0.00000 0.00000 2.56173 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 -0.00000 0.00000 2.94475 R17 2.92152 -0.00000 -0.00000 0.00000 -0.00000 2.92152 R18 2.89036 -0.00000 -0.00000 -0.00000 -0.00000 2.89035 R19 2.88157 -0.00000 -0.00000 -0.00000 -0.00000 2.88157 R20 2.83729 -0.00000 -0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 -0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 -0.00000 0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 -0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 0.00000 2.63923 R26 2.06164 -0.00000 -0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61732 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 -0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 -0.00000 0.00000 -0.00000 2.04991 R32 2.60158 0.00000 -0.00000 0.00000 0.00000 2.60158 R33 2.76637 -0.00000 -0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 -0.00000 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1.86452 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09114 -0.00000 -0.00000 0.00000 0.00000 2.09114 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26736 0.00000 0.00000 0.00001 0.00001 2.26737 A6 1.95081 0.00000 -0.00000 0.00000 0.00000 1.95081 A7 1.78018 0.00000 -0.00000 0.00000 0.00000 1.78019 A8 1.78539 0.00000 -0.00000 0.00000 -0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00001 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 -0.00000 -0.00000 -0.00001 1.92262 A13 1.91523 0.00000 -0.00000 -0.00000 -0.00000 1.91523 A14 1.92873 0.00000 -0.00000 0.00001 0.00000 1.92874 A15 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 -0.00000 0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 -0.00000 -0.00000 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2.07744 0.00000 -0.00000 0.00000 0.00000 2.07744 A40 2.04528 -0.00000 -0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 -0.00000 -0.00000 0.00000 0.00000 2.13354 A43 2.05716 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 -0.00000 -0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20007 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 -0.00000 -0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 -0.00000 -0.00000 -0.00000 -0.00000 2.11285 A50 2.12490 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 -0.00000 0.00000 2.06630 A52 2.12214 0.00000 -0.00000 0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 -0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 0.00000 -0.00000 0.00000 0.00000 2.13634 A56 2.21548 -0.00000 -0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 0.00000 0.00000 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3.14102 D101 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D102 -0.00239 0.00000 0.00000 0.00001 0.00001 -0.00238 D103 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13959 -0.00000 0.00000 0.00001 0.00001 3.13960 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 -0.00000 -0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 0.00000 -0.00000 -0.00000 -0.00000 0.00183 D108 -3.13972 0.00000 -0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14097 0.00000 -0.00000 -0.00001 -0.00001 -3.14098 D112 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 -0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 0.00000 -0.00000 -0.00000 -0.00000 -3.14073 D120 0.00093 0.00000 -0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000677 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-6.022982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761167 -1.457243 2.590290 2 9 0 -3.561213 -1.044453 1.720230 3 9 0 -6.948500 -0.992507 -1.519518 4 8 0 -0.807972 0.396888 -1.196209 5 7 0 -2.255430 1.996890 0.865863 6 7 0 1.600476 -1.023718 0.196352 7 7 0 -2.029963 2.790251 -0.216866 8 7 0 -3.936776 3.410482 0.845880 9 7 0 8.793451 0.589612 -1.734667 10 6 0 -1.523643 -0.146239 -0.106764 11 6 0 -0.842431 -1.501609 0.249885 12 6 0 -1.426796 0.829492 1.088512 13 6 0 -2.986001 -0.386941 -0.484880 14 6 0 -0.759887 -2.411194 -0.971197 15 6 0 0.516985 -1.309942 0.857778 16 6 0 -3.939272 -0.822841 0.435796 17 6 0 -3.439761 -0.164720 -1.786904 18 6 0 2.689708 -0.895526 1.030526 19 6 0 -5.272001 -1.033502 0.123126 20 6 0 -4.766622 -0.363533 -2.154523 21 6 0 -3.398209 2.372333 1.469226 22 6 0 2.417453 -1.094225 2.365326 23 6 0 -5.661060 -0.795943 -1.187215 24 6 0 3.997907 -0.576509 0.456206 25 6 0 -3.067617 3.617793 -0.173565 26 6 0 5.138161 -0.428477 1.262860 27 6 0 4.130871 -0.412314 -0.931838 28 6 0 6.369387 -0.129121 0.707654 29 6 0 5.357771 -0.112943 -1.499464 30 6 0 6.490251 0.031167 -0.682806 31 6 0 7.754720 0.338017 -1.259930 32 1 0 -1.481454 -1.970435 1.006743 33 1 0 -0.386665 1.149823 1.197225 34 1 0 -1.753100 0.369465 2.022045 35 1 0 -0.119295 -1.965953 -1.733841 36 1 0 -1.751803 -2.572816 -1.400852 37 1 0 -0.343469 -3.382444 -0.695345 38 1 0 -1.066914 1.333290 -1.264975 39 1 0 -2.718417 0.168761 -2.525258 40 1 0 -5.976058 -1.367577 0.874826 41 1 0 -5.107044 -0.188854 -3.168399 42 1 0 -3.781377 1.871415 2.347674 43 1 0 3.091530 -1.057816 3.209262 44 1 0 -3.188728 4.403044 -0.906565 45 1 0 5.064429 -0.548015 2.339257 46 1 0 3.252232 -0.524145 -1.557626 47 1 0 7.243080 -0.017415 1.340819 48 1 0 5.449501 0.011066 -2.573373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428360 0.000000 3 F 8.749026 4.687469 0.000000 4 O 4.498619 4.261856 6.304049 0.000000 5 N 4.899442 3.418301 6.054043 2.984508 0.000000 6 N 2.573581 5.381976 8.719528 3.123775 4.943716 7 N 5.806181 4.560923 6.340201 2.860168 1.361088 8 N 6.986300 4.555435 5.835400 4.800135 2.196718 9 N 9.349462 12.932293 15.822717 9.618440 11.437698 10 C 3.770038 2.880345 5.669313 1.412113 2.464653 11 C 2.837426 3.124529 6.377621 2.386769 3.823021 12 C 3.503095 2.909721 6.372653 2.406250 1.448801 13 C 4.964220 2.371856 4.139877 2.421609 2.835647 14 C 3.988460 4.118153 6.372774 2.817492 5.004262 15 C 1.755824 4.176842 7.841285 2.981215 4.315261 16 C 5.209456 1.357133 3.592699 3.735803 3.312275 17 C 6.203082 3.617826 3.614965 2.755112 3.621101 18 C 2.543160 6.290620 9.970315 4.343092 5.731280 19 C 6.531888 2.340439 2.347468 4.869725 4.339889 20 C 7.366539 4.114653 2.357844 4.143371 4.582622 21 C 5.763926 3.429870 5.732303 4.209068 1.345714 22 C 1.710460 6.013574 10.140188 5.031035 5.799931 23 C 7.480097 3.595044 1.344085 4.997538 4.859358 24 C 3.975738 7.678348 11.131053 5.174403 6.774542 25 C 6.932133 5.056346 6.174763 4.065222 2.089830 26 C 4.688125 8.733140 12.415600 6.487276 7.791354 27 C 4.985195 8.160957 11.110105 5.011673 7.058387 28 C 6.063032 10.023969 13.530404 7.444183 8.884391 29 C 6.297777 9.527981 12.337680 6.194214 8.246636 30 C 6.763943 10.390548 13.503630 7.325394 9.096668 31 C 8.182722 11.783163 14.765580 8.563132 10.366965 32 H 2.792908 2.385771 6.101387 3.303149 4.044570 33 H 3.170953 3.894372 7.418081 2.544197 2.078365 34 H 3.159320 2.315067 6.433492 3.354278 2.058543 35 H 4.442083 4.962516 6.901563 2.519194 5.198621 36 H 4.846518 3.918037 5.432965 3.122794 5.125803 37 H 3.965099 4.653502 7.072304 3.840570 5.918631 38 H 5.098237 4.559237 6.329863 0.973976 2.528519 39 H 6.396891 4.495149 4.500406 2.338421 3.880221 40 H 6.952773 2.578874 2.611361 5.840517 5.016253 41 H 8.319087 5.198109 2.599159 4.765989 5.402264 42 H 5.636802 2.990727 5.760892 4.855356 2.130733 43 H 2.444026 6.817359 11.098100 6.060565 6.588833 44 H 7.884962 6.059210 6.604813 4.669174 3.130835 45 H 4.405426 8.662064 12.625298 6.919353 7.888457 46 H 4.927604 7.578792 10.211549 4.179016 6.524052 47 H 6.756440 10.859628 14.509765 8.451485 9.721353 48 H 7.127399 10.037037 12.483116 6.418831 8.668206 6 7 8 9 10 6 N 0.000000 7 N 5.281779 0.000000 8 N 7.123565 2.269373 0.000000 9 N 7.620404 11.148669 13.291922 0.000000 10 C 3.259137 2.981854 4.402386 10.470624 0.000000 11 C 2.489787 4.477516 5.835994 10.057925 1.558293 12 C 3.659879 2.431542 3.608376 10.605721 1.545999 13 C 4.680314 3.328721 4.134649 11.885752 1.529509 14 C 2.976504 5.407137 6.876503 10.042609 2.541768 15 C 1.301292 4.945036 6.489879 8.878568 2.539431 16 C 5.548558 4.138341 4.253140 12.993389 2.566598 17 C 5.484084 3.631033 4.467734 12.256558 2.548474 18 C 1.377935 6.116881 7.904815 6.863497 4.428001 19 C 6.872874 5.024688 4.696190 14.280155 3.858792 20 C 6.819267 4.603278 4.892265 13.600013 3.841542 21 C 6.175777 2.211257 1.325280 12.731048 3.512968 22 C 2.318808 6.444872 7.935825 7.765217 4.747857 23 C 7.395677 5.194922 4.980024 14.531082 4.325240 24 C 2.452589 6.937097 8.888596 5.399723 5.566829 25 C 6.593296 1.327941 1.355612 12.340658 4.068938 26 C 3.742588 7.995737 9.862351 4.835577 6.806994 27 C 2.837169 6.980221 9.102801 4.836118 5.720583 28 C 4.878959 8.940165 10.897930 3.515337 7.934954 29 C 4.221679 8.040660 10.212922 3.514655 7.021011 30 C 5.078937 8.967926 11.067048 2.592875 8.036529 31 C 6.469142 10.141078 12.270516 1.169459 9.362282 32 H 3.324349 4.945928 5.916820 10.938137 2.137608 33 H 3.110427 2.718655 4.223424 9.653204 2.161685 34 H 4.064552 3.309014 3.924231 11.197815 2.202369 35 H 2.751557 5.345403 7.080549 9.271890 2.816191 36 H 4.023499 5.499244 6.754389 11.014298 2.759529 37 H 3.183966 6.416803 7.837798 10.017022 3.494605 38 H 3.847848 2.036843 4.123899 9.899518 1.933665 39 H 5.242328 3.560175 4.832983 11.546655 2.715847 40 H 7.614620 5.835322 5.195129 15.125423 4.720083 41 H 7.550456 5.201446 5.517172 13.995905 4.713405 42 H 6.478760 3.238607 2.155983 13.282877 3.897763 43 H 3.361849 7.264686 8.657271 7.724529 5.755591 44 H 7.321383 2.102266 2.148445 12.601612 4.910007 45 H 4.100890 8.246707 9.945932 5.638852 7.038972 46 H 2.460551 6.378436 8.540490 5.654813 5.005677 47 H 5.844778 9.813190 11.704044 3.497248 8.886368 48 H 4.853570 8.319818 10.552227 3.495733 7.398219 11 12 13 14 15 11 C 0.000000 12 C 2.545350 0.000000 13 C 2.525323 2.527131 0.000000 14 C 1.524860 3.897334 3.047898 0.000000 15 C 1.501426 2.899776 3.863362 2.487631 0.000000 16 C 3.175802 3.077138 1.395127 3.822431 4.502617 17 C 3.561166 3.648082 1.396619 3.590786 4.895070 18 C 3.667798 4.463705 5.896507 4.266597 2.218628 19 C 4.456039 4.380447 2.452246 4.843010 5.841959 20 C 4.740852 4.805728 2.441079 4.652644 6.155172 21 C 4.798564 2.532147 3.406177 5.983187 5.409413 22 C 3.907415 4.484327 6.149897 4.791897 2.435367 23 C 5.077638 5.074441 2.795799 5.164996 6.527972 24 C 4.932265 5.639508 7.049578 5.295295 3.579944 25 C 5.598128 3.472716 4.017645 6.504653 6.180259 26 C 6.159969 6.686670 8.310135 6.611290 4.721901 27 C 5.226544 6.042480 7.130938 5.283615 4.131421 28 C 7.355514 7.864125 9.434611 7.671567 5.972226 29 C 6.590229 7.322306 8.409696 6.556430 5.515670 30 C 7.549009 8.151965 9.487536 7.655900 6.312835 31 C 8.920469 9.489835 10.793024 8.952099 7.719150 32 H 1.095893 2.801654 2.645005 2.151086 2.110023 33 H 2.852239 1.093756 3.456539 4.185951 2.642395 34 H 2.733274 1.090680 2.894282 4.204525 3.054375 35 H 2.161876 4.182075 3.503025 1.090974 2.748034 36 H 2.167805 4.228270 2.672134 1.092988 3.441462 37 H 2.163322 4.700654 4.000038 1.092166 2.729073 38 H 3.222087 2.433563 2.692701 3.768518 3.741856 39 H 3.743111 3.894121 2.131560 3.592647 4.909105 40 H 5.173263 5.056536 3.427957 5.630752 6.493321 41 H 5.620936 5.718614 3.426272 5.353902 7.006900 42 H 4.941196 2.866207 3.708929 6.203631 5.551282 43 H 4.942763 5.336177 7.143748 5.843054 3.495902 44 H 6.458128 4.455896 4.812782 7.234451 7.034445 45 H 6.337650 6.752621 8.532943 6.953646 4.842991 46 H 4.581353 5.543256 6.331284 4.472354 3.732724 47 H 8.292675 8.714796 10.397299 8.667358 6.866172 48 H 7.060267 7.833433 8.699305 6.854984 6.152038 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656003 6.785454 0.000000 19 C 1.385029 2.785696 8.014439 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401451 4.128044 6.923445 4.113733 4.742265 22 C 6.648660 7.239609 1.376698 8.009922 8.519030 23 C 2.366313 2.385840 8.640811 1.387370 1.386608 24 C 7.941027 7.779461 1.463898 9.287140 9.147581 25 C 4.566217 4.129014 7.413952 5.155762 4.760438 26 C 9.123561 9.107765 2.503405 10.489830 10.477951 27 C 8.195497 7.622789 2.482199 9.482238 8.981243 28 C 10.335551 10.121436 3.772486 11.691086 11.500335 29 C 9.522826 8.802380 3.759234 10.792233 10.148657 30 C 10.524047 9.993125 4.270643 11.837805 11.359531 31 C 11.873186 11.218149 5.694046 13.171537 12.572847 32 H 2.771971 3.860056 4.307504 4.003357 4.834053 33 H 4.134271 4.467039 3.698015 5.457756 5.719133 34 H 2.952479 4.199794 4.724601 4.237555 5.202146 35 H 4.539412 3.777929 4.083875 5.555913 4.933799 36 H 3.349733 2.966001 5.334035 4.133255 3.812884 37 H 4.556407 4.596985 4.285272 5.520675 5.550433 38 H 3.973911 2.854268 4.934487 5.021084 4.166335 39 H 3.352850 1.084765 6.559278 3.870423 2.148471 40 H 2.153597 3.868394 8.680010 1.082753 3.412887 41 H 3.841335 2.165397 8.883677 3.402173 1.083672 42 H 3.307450 4.621394 7.160014 3.950837 5.122058 43 H 7.561713 8.271460 2.221416 8.914790 9.539537 44 H 5.447488 4.658593 8.147587 5.912388 5.173723 45 H 9.206809 9.460093 2.733649 10.582472 10.810997 46 H 7.468647 6.705559 2.674488 8.703271 8.042643 47 H 11.247791 11.132271 4.647640 12.615168 12.512800 48 H 9.894421 8.925716 4.628871 11.104631 10.231565 21 22 23 24 25 21 C 0.000000 22 C 6.829490 0.000000 23 C 4.713294 8.830168 0.000000 24 C 8.026481 2.531917 9.800235 0.000000 25 C 2.087875 7.663881 5.218668 8.240777 0.000000 26 C 8.986475 3.010134 11.079760 1.404559 9.261232 27 C 8.378926 3.777843 9.802769 1.404032 8.284622 28 C 10.111537 4.392845 12.197000 2.426376 10.191808 29 C 9.573761 4.954290 11.044393 2.426679 9.309327 30 C 10.387200 5.210115 12.189868 2.806849 10.221353 31 C 11.660813 6.609102 13.463815 4.230264 11.360462 32 H 4.769431 4.220778 4.864359 5.680626 5.927675 33 H 3.261581 3.776677 6.106618 4.770095 3.893256 34 H 2.650183 4.433254 5.189381 6.034964 4.135250 35 H 6.311231 4.898793 5.690244 4.866026 6.504251 36 H 5.950000 5.809735 4.299443 6.363417 6.446801 37 H 6.865440 4.714482 5.933691 5.295931 7.529711 38 H 3.740374 5.586835 5.064173 5.679983 3.226909 39 H 4.612347 7.203478 3.373449 7.386038 4.189060 40 H 4.580999 8.529204 2.162869 10.014040 5.866180 41 H 5.566629 9.384022 2.144897 9.807557 5.255364 42 H 1.081392 6.871741 4.810763 8.371813 3.148958 43 H 7.543895 1.080710 9.798235 2.938110 8.440375 44 H 3.132419 8.506145 5.763736 8.848775 1.081007 45 H 8.994532 2.702870 11.293076 2.164293 9.476201 46 H 7.860011 4.051099 8.925124 2.148091 7.681912 47 H 10.907081 5.049338 13.172467 3.409733 11.037145 48 H 10.010002 5.899638 11.225740 3.410384 9.555566 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788947 1.384596 2.427961 0.000000 30 C 2.413511 2.413580 1.404876 1.403641 0.000000 31 C 3.714615 3.715229 2.451276 2.450736 1.423416 32 H 6.801657 6.138732 8.069423 7.517071 8.391011 33 H 5.746221 5.232716 6.893447 6.470337 7.216501 34 H 6.978722 6.630061 8.243240 7.949732 8.682367 35 H 6.243789 4.595749 7.172018 5.786781 6.984216 36 H 7.691890 6.284393 8.739060 7.523746 8.673395 37 H 6.527539 5.375623 7.590451 6.621207 7.638890 38 H 6.927968 5.493185 7.831250 6.589625 7.690591 39 H 8.742560 7.056159 9.650317 8.145946 9.392185 40 H 11.160571 10.311478 12.408534 11.647620 12.640869 41 H 11.165022 9.507430 12.113456 10.597334 11.862708 42 H 9.274939 8.864214 10.475200 10.112477 10.866309 43 H 2.893657 4.318057 4.226684 5.310436 5.280661 44 H 9.868490 8.761555 10.700644 9.684438 10.622901 45 H 1.085521 3.404410 2.130849 3.874418 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410385 2.159669 48 H 3.873863 2.147713 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786402 0.000000 33 H 8.542763 3.312228 0.000000 34 H 10.058379 2.565105 1.776634 0.000000 35 H 8.217846 3.060441 4.286105 4.714889 0.000000 36 H 9.943179 2.496491 4.740427 4.513674 1.773203 37 H 8.929796 2.487143 4.911734 4.842323 1.770643 38 H 8.877603 4.030775 2.561021 3.493467 3.464509 39 H 10.550654 4.310599 4.500714 4.652965 3.455254 40 H 14.000018 4.536772 6.138611 4.708163 6.439322 41 H 13.013256 5.809539 6.567549 6.204948 5.485771 42 H 12.183910 4.674137 3.656268 2.544759 6.692907 43 H 6.608129 5.157145 4.584736 5.188165 5.963923 44 H 11.679400 6.869990 4.781311 5.187248 7.118281 45 H 4.580051 6.829894 5.822484 6.886297 6.743268 46 H 4.593947 5.574542 4.861373 6.218194 3.671111 47 H 2.674323 8.946697 7.719850 9.030227 8.213094 48 H 2.673213 8.048708 7.040952 8.551244 5.968660 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968022 4.804789 0.000000 39 H 3.116870 4.647582 2.381575 0.000000 40 H 4.947286 6.184754 5.997760 4.953093 0.000000 41 H 4.479413 6.245531 4.718325 2.499412 4.300261 42 H 6.158069 6.977264 4.550728 5.270140 4.180547 43 H 6.856111 5.696409 6.559637 8.254980 9.368388 44 H 7.139447 8.291800 3.748859 4.557468 6.651513 45 H 8.034255 6.818223 7.356845 9.205974 11.167300 46 H 5.409436 4.673592 4.710704 6.088109 9.580685 47 H 9.744474 8.545474 8.813091 10.687032 13.296078 48 H 7.740157 6.971471 6.776713 8.169581 12.013914 41 42 43 44 45 41 H 0.000000 42 H 6.035657 0.000000 43 H 10.423352 7.520610 0.000000 44 H 5.466384 4.165386 9.284539 0.000000 45 H 11.572473 9.170714 2.215657 10.156916 0.000000 46 H 8.519654 8.394149 4.799360 8.135542 4.297712 47 H 13.148689 11.230321 4.669998 11.550490 2.454575 48 H 10.575191 10.624816 6.335724 9.832940 4.959313 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479150 4.305652 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): 0.2935777 0.0605737 0.0594235 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 3101.9871801459 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.000002 0.000006 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1627 1463. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2402 901. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 5 cycles NFock= 5 Conv=0.46D-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 -0.000000357 -0.000005305 -0.000001454 2 9 -0.000000061 -0.000003206 -0.000001815 3 9 0.000000032 0.000002042 -0.000002648 4 8 0.000000605 0.000002382 0.000000104 5 7 -0.000000715 -0.000000477 0.000004152 6 7 -0.000000906 -0.000000827 -0.000000216 7 7 0.000000165 0.000000569 0.000002930 8 7 0.000000350 -0.000001926 0.000005523 9 7 -0.000000292 0.000002841 0.000002368 10 6 -0.000000760 0.000000138 0.000000921 11 6 0.000000237 -0.000000327 -0.000002508 12 6 0.000000011 -0.000002296 0.000000694 13 6 0.000000080 0.000000757 -0.000001403 14 6 0.000000330 0.000001550 -0.000003975 15 6 0.000000683 -0.000000468 -0.000003260 16 6 0.000000159 -0.000000891 -0.000001694 17 6 0.000000031 0.000002782 -0.000000792 18 6 0.000000573 -0.000002267 -0.000000834 19 6 -0.000000645 -0.000000498 -0.000002841 20 6 0.000000237 0.000003051 -0.000001040 21 6 -0.000001180 -0.000003590 0.000003171 22 6 -0.000000719 -0.000002803 -0.000001141 23 6 0.000000934 0.000001591 -0.000002030 24 6 -0.000000276 -0.000000760 -0.000000249 25 6 0.000000278 -0.000000316 0.000005526 26 6 -0.000000098 -0.000001520 0.000000093 27 6 0.000000084 0.000001645 -0.000000036 28 6 -0.000000592 -0.000001000 0.000001186 29 6 0.000000092 0.000002643 0.000001592 30 6 0.000000126 0.000001191 0.000000580 31 6 0.000001082 0.000003433 0.000002560 32 1 -0.000000402 -0.000001881 -0.000003111 33 1 -0.000000282 -0.000002008 0.000001702 34 1 -0.000000284 -0.000003276 0.000000760 35 1 0.000000289 0.000002903 -0.000002991 36 1 0.000000376 0.000002069 -0.000004110 37 1 0.000000426 0.000001143 -0.000005428 38 1 0.000000029 0.000001833 0.000002344 39 1 0.000000629 0.000003934 0.000000210 40 1 0.000000158 -0.000001844 -0.000002819 41 1 0.000000462 0.000004781 -0.000000903 42 1 -0.000000777 -0.000004269 0.000002741 43 1 -0.000000352 -0.000004798 -0.000001179 44 1 -0.000000146 0.000001248 0.000006872 45 1 -0.000000280 -0.000003428 0.000000210 46 1 0.000000340 0.000002749 -0.000000131 47 1 -0.000000058 -0.000001769 0.000001461 48 1 0.000000382 0.000004475 0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006872 RMS 0.000002108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001199 RMS 0.000000259 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 20 21 22 DE= 1.40D-10 DEPred=-6.02D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 4.35D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00135 0.00223 0.00277 0.00477 0.00532 Eigenvalues --- 0.00752 0.00981 0.01390 0.01457 0.01533 Eigenvalues --- 0.01607 0.01803 0.01912 0.02030 0.02042 Eigenvalues --- 0.02108 0.02119 0.02128 0.02145 0.02171 Eigenvalues --- 0.02172 0.02195 0.02207 0.02212 0.02230 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02442 Eigenvalues --- 0.02463 0.02485 0.02714 0.02888 0.04005 Eigenvalues --- 0.04711 0.04954 0.05100 0.05484 0.05629 Eigenvalues --- 0.05674 0.05851 0.06395 0.06532 0.07050 Eigenvalues --- 0.07765 0.07927 0.08510 0.09299 0.12620 Eigenvalues --- 0.14514 0.15581 0.15820 0.15993 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16010 Eigenvalues --- 0.16020 0.16041 0.16182 0.16425 0.17178 Eigenvalues --- 0.17633 0.19280 0.19622 0.20675 0.22047 Eigenvalues --- 0.22478 0.22825 0.23288 0.23747 0.23944 Eigenvalues --- 0.24219 0.24387 0.24876 0.24966 0.24985 Eigenvalues --- 0.25067 0.25364 0.25949 0.26209 0.27190 Eigenvalues --- 0.28150 0.28550 0.29577 0.30601 0.31964 Eigenvalues --- 0.32577 0.33301 0.33356 0.33833 0.34357 Eigenvalues --- 0.34451 0.34520 0.34581 0.34919 0.35298 Eigenvalues --- 0.35359 0.35380 0.35412 0.35524 0.35581 Eigenvalues --- 0.35663 0.35831 0.35900 0.36360 0.36460 Eigenvalues --- 0.36916 0.40237 0.41472 0.41930 0.42235 Eigenvalues --- 0.42928 0.43108 0.44831 0.45073 0.46056 Eigenvalues --- 0.46313 0.46669 0.46982 0.47115 0.47471 Eigenvalues --- 0.47867 0.48251 0.48636 0.50553 0.51494 Eigenvalues --- 0.52145 0.52953 0.54341 0.55464 0.60152 Eigenvalues --- 0.62515 0.64687 1.22133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.13408036D-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: 0.14255 0.85745 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 0.00000 -0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 0.00000 3.23230 R3 2.56461 0.00000 -0.00000 0.00000 0.00000 2.56461 R4 2.53995 0.00000 -0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 -0.00000 -0.00000 -0.00000 1.84055 R7 2.57208 0.00000 0.00000 -0.00000 0.00000 2.57209 R8 2.73784 -0.00000 -0.00000 0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 0.00000 2.54303 R10 2.45909 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 -0.00000 0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 -0.00000 0.00000 -0.00000 2.50442 R14 2.56173 0.00000 -0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 -0.00000 0.00000 0.00000 2.94475 R17 2.92152 -0.00000 0.00000 -0.00000 -0.00000 2.92152 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 -0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 -0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 -0.00000 0.00000 2.63641 R25 2.63923 -0.00000 -0.00000 0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 -0.00000 0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 -0.00000 0.00000 -0.00000 2.06389 R29 2.61733 0.00000 -0.00000 0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 -0.00000 0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 -0.00000 0.00000 2.04611 R36 2.62031 -0.00000 -0.00000 0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04353 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R40 2.65423 0.00000 0.00000 -0.00000 0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 0.00000 2.65324 R42 2.04281 -0.00000 -0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 -0.00000 0.00000 -0.00000 2.61424 R44 2.05134 0.00000 -0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 -0.00000 0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R47 2.65483 0.00000 0.00000 -0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 0.00000 0.00000 -0.00000 0.00000 2.05022 R51 2.68987 0.00000 -0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09114 -0.00000 -0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 -0.00000 0.00000 1.91210 A5 2.26737 -0.00000 -0.00001 0.00000 -0.00001 2.26737 A6 1.95081 0.00000 -0.00000 0.00000 0.00000 1.95081 A7 1.78019 -0.00000 -0.00000 0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 -0.00000 -0.00000 0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 0.00000 0.00000 -0.00000 0.00000 1.91523 A14 1.92874 -0.00000 -0.00000 0.00000 -0.00000 1.92874 A15 1.93822 -0.00000 -0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 -0.00000 -0.00000 0.00000 -0.00000 1.84965 A18 1.92981 -0.00000 -0.00000 0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93254 -0.00000 -0.00001 0.00000 -0.00000 1.93253 A22 1.89989 0.00000 -0.00000 -0.00000 -0.00000 1.89989 A23 1.87578 0.00000 0.00000 -0.00000 0.00000 1.87579 A24 1.89786 0.00000 -0.00000 0.00000 -0.00000 1.89785 A25 1.95714 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 -0.00000 0.00000 1.89965 A27 2.14042 -0.00000 -0.00000 0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 -0.00000 0.00000 2.11305 A29 2.02967 0.00000 0.00000 -0.00000 0.00000 2.02967 A30 1.92637 -0.00000 -0.00000 0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 -0.00000 0.00000 -0.00000 1.93250 A32 1.92714 0.00000 -0.00000 0.00000 0.00000 1.92714 A33 1.89487 0.00000 0.00000 -0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 0.00000 0.00000 -0.00000 0.00000 1.88999 A36 1.98689 -0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11146 -0.00000 0.00001 -0.00000 0.00000 2.11147 A38 2.18482 0.00000 -0.00001 0.00000 -0.00000 2.18482 A39 2.07744 0.00000 -0.00000 0.00000 -0.00000 2.07744 A40 2.04527 0.00000 0.00000 -0.00000 0.00000 2.04527 A41 2.16040 -0.00000 -0.00000 0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 -0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 -0.00000 -0.00000 0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A45 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 0.00000 2.08194 A47 2.20008 0.00000 -0.00000 0.00000 0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 -0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 -0.00000 0.00000 0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 -0.00000 -0.00000 0.00000 -0.00000 1.93131 A55 2.13634 0.00000 -0.00000 0.00000 -0.00000 2.13634 A56 2.21548 0.00000 0.00000 -0.00000 0.00000 2.21548 A57 1.92799 0.00000 -0.00000 0.00000 0.00000 1.92799 A58 2.10415 0.00000 0.00000 -0.00000 0.00000 2.10415 A59 2.25097 -0.00000 -0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 -0.00000 -0.00000 0.00000 -0.00000 2.06812 A61 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 0.00000 -0.00000 0.00000 0.00000 2.13103 A63 2.12132 -0.00000 -0.00000 0.00000 -0.00000 2.12132 A64 2.09205 0.00000 -0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 0.00000 0.00000 -0.00000 0.00000 2.01553 A67 2.11544 -0.00000 -0.00000 0.00000 -0.00000 2.11544 A68 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15218 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09756 0.00000 -0.00000 0.00000 0.00000 2.09756 A71 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A72 2.11121 -0.00000 -0.00000 0.00000 -0.00000 2.11121 A73 2.07336 0.00000 -0.00000 0.00000 0.00000 2.07336 A74 2.09861 0.00000 0.00000 -0.00000 -0.00000 2.09861 A75 2.09264 0.00000 -0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09278 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 -0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 -0.00000 -0.00000 -0.00000 -0.00000 2.08973 A81 2.08831 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09707 0.00000 -0.00000 0.00000 0.00000 2.09707 A83 2.09781 0.00000 -0.00000 0.00000 0.00000 2.09781 A84 3.14209 0.00000 0.00001 -0.00000 0.00001 3.14210 A85 3.14215 0.00000 0.00001 -0.00000 0.00001 3.14216 D1 0.00797 0.00000 0.00002 -0.00001 0.00001 0.00798 D2 -3.12938 0.00000 0.00001 0.00000 0.00002 -3.12936 D3 -0.00648 -0.00000 -0.00002 0.00000 -0.00001 -0.00649 D4 -3.13643 -0.00000 0.00000 0.00000 0.00000 -3.13643 D5 -2.87905 0.00000 0.00002 -0.00000 0.00002 -2.87903 D6 -0.80398 0.00000 0.00002 -0.00000 0.00002 -0.80396 D7 1.31908 -0.00000 0.00001 0.00000 0.00002 1.31909 D8 3.00419 0.00000 -0.00006 0.00001 -0.00005 3.00414 D9 0.01595 0.00000 0.00001 -0.00000 0.00001 0.01596 D10 -1.03725 -0.00000 -0.00005 -0.00000 -0.00005 -1.03730 D11 1.04816 -0.00000 -0.00006 -0.00000 -0.00006 1.04810 D12 3.10293 -0.00000 -0.00005 -0.00000 -0.00006 3.10287 D13 1.91556 -0.00000 -0.00014 0.00001 -0.00013 1.91544 D14 -2.28221 -0.00000 -0.00014 0.00001 -0.00013 -2.28235 D15 -0.22744 -0.00000 -0.00014 0.00001 -0.00013 -0.22758 D16 -0.02273 -0.00000 -0.00002 0.00000 -0.00002 -0.02275 D17 3.12888 -0.00000 0.00000 -0.00001 -0.00001 3.12887 D18 -2.99066 -0.00000 0.00006 -0.00001 0.00005 -2.99061 D19 0.16095 0.00000 0.00008 -0.00002 0.00006 0.16101 D20 -0.00702 -0.00000 -0.00001 0.00001 -0.00001 -0.00702 D21 3.13012 -0.00000 -0.00001 -0.00000 -0.00001 3.13011 D22 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D23 3.13953 0.00000 0.00000 -0.00000 0.00000 3.13953 D24 -0.00465 -0.00000 -0.00001 -0.00000 -0.00001 -0.00466 D25 3.12832 -0.00000 -0.00001 -0.00000 -0.00001 3.12831 D26 0.01829 0.00000 0.00001 -0.00000 0.00001 0.01830 D27 -3.13388 0.00000 -0.00001 0.00001 0.00000 -3.13388 D28 -0.00831 -0.00000 -0.00000 0.00000 -0.00000 -0.00831 D29 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D30 -0.94970 -0.00000 -0.00002 -0.00000 -0.00002 -0.94971 D31 1.21964 -0.00000 -0.00002 0.00000 -0.00002 1.21962 D32 -3.01815 -0.00000 -0.00002 0.00000 -0.00002 -3.01817 D33 -3.00910 -0.00000 -0.00001 -0.00000 -0.00001 -3.00912 D34 -0.83977 -0.00000 -0.00002 0.00000 -0.00002 -0.83979 D35 1.20563 -0.00000 -0.00001 0.00000 -0.00001 1.20561 D36 1.14683 0.00000 -0.00001 -0.00000 -0.00002 1.14681 D37 -2.96703 0.00000 -0.00002 -0.00000 -0.00002 -2.96704 D38 -0.92163 0.00000 -0.00001 -0.00000 -0.00002 -0.92165 D39 1.28155 0.00000 0.00000 0.00000 0.00000 1.28156 D40 -0.80508 0.00000 0.00001 0.00000 0.00001 -0.80507 D41 -2.90662 -0.00000 0.00001 0.00000 0.00001 -2.90661 D42 -2.96335 0.00000 0.00000 0.00000 0.00000 -2.96334 D43 1.23321 0.00000 0.00001 0.00000 0.00001 1.23322 D44 -0.86834 -0.00000 0.00001 0.00000 0.00001 -0.86833 D45 -0.84412 0.00000 0.00001 0.00000 0.00001 -0.84411 D46 -2.93075 0.00000 0.00001 0.00000 0.00001 -2.93074 D47 1.25089 -0.00000 0.00001 0.00000 0.00001 1.25090 D48 -3.05468 0.00000 -0.00001 0.00001 -0.00000 -3.05468 D49 0.07602 0.00000 -0.00002 0.00001 -0.00001 0.07600 D50 1.17418 -0.00000 -0.00001 0.00001 -0.00000 1.17417 D51 -1.97831 -0.00000 -0.00003 0.00001 -0.00001 -1.97833 D52 -0.94942 -0.00000 -0.00002 0.00001 -0.00001 -0.94943 D53 2.18128 -0.00000 -0.00003 0.00001 -0.00002 2.18126 D54 1.11726 -0.00000 -0.00002 -0.00001 -0.00003 1.11722 D55 -0.98139 -0.00000 -0.00002 -0.00001 -0.00003 -0.98143 D56 -3.07445 -0.00000 -0.00002 -0.00001 -0.00003 -3.07448 D57 -1.06788 -0.00000 -0.00002 -0.00001 -0.00003 -1.06791 D58 3.11665 -0.00000 -0.00002 -0.00001 -0.00003 3.11662 D59 1.02360 -0.00000 -0.00002 -0.00001 -0.00003 1.02357 D60 -3.13210 -0.00000 -0.00002 -0.00001 -0.00003 -3.13213 D61 1.05244 -0.00000 -0.00002 -0.00001 -0.00003 1.05240 D62 -1.04062 -0.00000 -0.00002 -0.00001 -0.00004 -1.04065 D63 1.78056 -0.00000 -0.00006 -0.00001 -0.00006 1.78050 D64 -1.35628 -0.00000 -0.00006 0.00000 -0.00006 -1.35634 D65 -2.32863 -0.00000 -0.00006 -0.00001 -0.00007 -2.32869 D66 0.81772 -0.00000 -0.00007 0.00000 -0.00006 0.81765 D67 -0.24746 -0.00000 -0.00006 -0.00001 -0.00006 -0.24752 D68 2.89889 -0.00000 -0.00006 0.00000 -0.00006 2.89882 D69 -0.00015 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D70 3.12811 -0.00000 -0.00001 0.00000 -0.00001 3.12811 D71 -3.13133 -0.00000 0.00001 0.00000 0.00001 -3.13132 D72 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D73 -3.13078 0.00000 0.00001 -0.00000 0.00001 -3.13077 D74 0.01683 0.00000 0.00001 -0.00000 0.00001 0.01683 D75 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D76 -3.13500 -0.00000 -0.00000 -0.00000 -0.00000 -3.13500 D77 3.13217 0.00000 -0.00001 -0.00000 -0.00001 3.13217 D78 -0.00723 0.00000 -0.00001 0.00000 -0.00001 -0.00723 D79 0.00369 0.00000 -0.00000 -0.00000 -0.00000 0.00369 D80 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13571 D81 0.00109 0.00000 -0.00000 0.00000 0.00000 0.00109 D82 -3.14038 -0.00000 0.00000 -0.00000 0.00000 -3.14038 D83 3.13655 0.00000 0.00000 0.00000 0.00000 3.13655 D84 -0.00492 -0.00000 0.00000 -0.00000 0.00000 -0.00492 D85 0.00415 0.00000 0.00001 -0.00000 0.00001 0.00416 D86 3.13285 0.00000 -0.00001 -0.00000 -0.00001 3.13284 D87 -3.13320 0.00000 0.00001 -0.00000 0.00001 -3.13319 D88 -0.00450 -0.00000 -0.00001 -0.00000 -0.00001 -0.00451 D89 3.13600 -0.00000 -0.00007 -0.00002 -0.00009 3.13591 D90 -0.00599 -0.00000 -0.00007 -0.00002 -0.00009 -0.00608 D91 -0.01002 -0.00000 -0.00007 -0.00002 -0.00009 -0.01011 D92 3.13118 -0.00000 -0.00007 -0.00002 -0.00009 3.13110 D93 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D94 -0.00182 -0.00000 -0.00000 -0.00000 -0.00000 -0.00182 D95 -0.00260 0.00000 -0.00000 -0.00000 -0.00000 -0.00260 D96 3.13756 0.00000 -0.00000 -0.00000 -0.00000 3.13756 D97 3.13970 -0.00000 -0.00000 -0.00000 -0.00000 3.13970 D98 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D99 -0.00202 -0.00000 -0.00000 0.00000 -0.00000 -0.00202 D100 3.14102 0.00000 -0.00000 0.00000 0.00000 3.14102 D101 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D102 -0.00238 -0.00000 -0.00001 -0.00000 -0.00001 -0.00239 D103 -0.00155 -0.00000 -0.00000 -0.00000 -0.00001 -0.00155 D104 3.13960 -0.00000 -0.00001 -0.00000 -0.00001 3.13959 D105 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00183 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D111 -3.14098 0.00000 0.00001 0.00000 0.00001 -3.14097 D112 0.00070 0.00000 0.00000 0.00000 0.00001 0.00070 D113 -0.00075 -0.00000 -0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 0.00000 -0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 -0.00000 -0.00000 0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D119 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 -0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D123 3.14104 -0.00000 -0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000649 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-2.303815D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457150 2.590298 2 9 0 -3.561216 -1.044516 1.720207 3 9 0 -6.948474 -0.992487 -1.519570 4 8 0 -0.807964 0.396964 -1.196151 5 7 0 -2.255484 1.996879 0.865938 6 7 0 1.600497 -1.023721 0.196347 7 7 0 -2.029975 2.790301 -0.216740 8 7 0 -3.936924 3.410358 0.845865 9 7 0 8.793492 0.589457 -1.734723 10 6 0 -1.523644 -0.146207 -0.106730 11 6 0 -0.842415 -1.501578 0.249886 12 6 0 -1.426828 0.829495 1.088571 13 6 0 -2.985992 -0.386918 -0.484874 14 6 0 -0.759864 -2.411131 -0.971218 15 6 0 0.517000 -1.309908 0.857779 16 6 0 -3.939266 -0.822865 0.435777 17 6 0 -3.439743 -0.164649 -1.786892 18 6 0 2.689727 -0.895501 1.030518 19 6 0 -5.271990 -1.033529 0.123088 20 6 0 -4.766599 -0.363463 -2.154531 21 6 0 -3.398348 2.372213 1.469209 22 6 0 2.417463 -1.094138 2.365326 23 6 0 -5.661039 -0.795922 -1.187248 24 6 0 3.997929 -0.576518 0.456190 25 6 0 -3.067687 3.617773 -0.173492 26 6 0 5.138161 -0.428351 1.262853 27 6 0 4.130922 -0.412490 -0.931871 28 6 0 6.369391 -0.129032 0.707639 29 6 0 5.357828 -0.113156 -1.499505 30 6 0 6.490285 0.031086 -0.682838 31 6 0 7.754759 0.337899 -1.259971 32 1 0 -1.481432 -1.970429 1.006735 33 1 0 -0.386706 1.149847 1.197298 34 1 0 -1.753129 0.369441 2.022092 35 1 0 -0.119306 -1.965848 -1.733866 36 1 0 -1.751784 -2.572781 -1.400854 37 1 0 -0.343403 -3.382372 -0.695398 38 1 0 -1.066908 1.333368 -1.264884 39 1 0 -2.718395 0.168872 -2.525226 40 1 0 -5.976049 -1.367641 0.874769 41 1 0 -5.107015 -0.188746 -3.168403 42 1 0 -3.781564 1.871226 2.347597 43 1 0 3.091539 -1.057702 3.209262 44 1 0 -3.188783 4.403053 -0.906463 45 1 0 5.064404 -0.547747 2.339264 46 1 0 3.252301 -0.524421 -1.557667 47 1 0 7.243066 -0.017220 1.340812 48 1 0 5.449579 0.010723 -2.573427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749037 4.687470 0.000000 4 O 4.498570 4.261853 6.304049 0.000000 5 N 4.899386 3.418303 6.054017 2.984502 0.000000 6 N 2.573581 5.381994 8.719532 3.123793 4.943780 7 N 5.806103 4.560952 6.340228 2.860178 1.361089 8 N 6.986260 4.555384 5.835217 4.800079 2.196717 9 N 9.349464 12.932331 15.822715 9.618476 11.437838 10 C 3.770005 2.880340 5.669311 1.412115 2.464649 11 C 2.837429 3.124520 6.377626 2.386770 3.823020 12 C 3.503041 2.909723 6.372644 2.406248 1.448800 13 C 4.964207 2.371855 4.139876 2.421609 2.835635 14 C 3.988489 4.118127 6.372765 2.817500 5.004255 15 C 1.755826 4.176848 7.841291 2.981203 4.315273 16 C 5.209457 1.357133 3.592699 3.735803 3.312268 17 C 6.203071 3.617826 3.614965 2.755112 3.621075 18 C 2.543161 6.290641 9.970320 4.343083 5.731323 19 C 6.531897 2.340440 2.347468 4.869725 4.339875 20 C 7.366536 4.114654 2.357844 4.143371 4.582592 21 C 5.763897 3.429805 5.732138 4.209018 1.345715 22 C 1.710460 6.013588 10.140194 5.030993 5.799913 23 C 7.480102 3.595045 1.344085 4.997538 4.859333 24 C 3.975738 7.678374 11.131056 5.174409 6.774617 25 C 6.932069 5.056343 6.174701 4.065192 2.089829 26 C 4.688126 8.733154 12.415589 6.487237 7.791358 27 C 4.985195 8.161002 11.110121 5.011752 7.058566 28 C 6.063033 10.023989 13.530393 7.444160 8.884426 29 C 6.297778 9.528028 12.337694 6.194291 8.246823 30 C 6.763944 10.390583 13.503632 7.325422 9.096786 31 C 8.182724 11.783201 14.765581 8.563165 10.367095 32 H 2.792923 2.385762 6.101404 3.303151 4.044566 33 H 3.170886 3.894377 7.418070 2.544187 2.078363 34 H 3.159276 2.315078 6.433493 3.354278 2.058545 35 H 4.442118 4.962480 6.901514 2.519180 5.198600 36 H 4.846535 3.917991 5.432956 3.122833 5.125803 37 H 3.965145 4.653498 7.072324 3.840566 5.918629 38 H 5.098167 4.559240 6.329873 0.973975 2.528510 39 H 6.396870 4.495147 4.500407 2.338421 3.880191 40 H 6.952788 2.578875 2.611362 5.840517 5.016242 41 H 8.319084 5.198109 2.599158 4.765991 5.402230 42 H 5.636798 2.990606 5.760656 4.855295 2.130733 43 H 2.444026 6.817375 11.098106 6.060515 6.588800 44 H 7.884891 6.059216 6.604773 4.669150 3.130835 45 H 4.405428 8.662062 12.625277 6.919273 7.888382 46 H 4.927606 7.578850 10.211579 4.179162 6.524301 47 H 6.756441 10.859640 14.509746 8.451439 9.721345 48 H 7.127399 10.037093 12.483139 6.418950 8.668451 6 7 8 9 10 6 N 0.000000 7 N 5.281830 0.000000 8 N 7.123620 2.269374 0.000000 9 N 7.620403 11.148785 13.292118 0.000000 10 C 3.259163 2.981871 4.402331 10.470666 0.000000 11 C 2.489785 4.477529 5.835948 10.057922 1.558293 12 C 3.659942 2.431540 3.608371 10.605826 1.545999 13 C 4.680327 3.328751 4.134542 11.885776 1.529509 14 C 2.976477 5.407154 6.876426 10.042563 2.541767 15 C 1.301292 4.945037 6.489877 8.878567 2.539430 16 C 5.548571 4.138375 4.253040 12.993416 2.566596 17 C 5.484092 3.631054 4.467580 12.256567 2.548474 18 C 1.377935 6.116893 7.904873 6.863498 4.428010 19 C 6.872884 5.024721 4.696056 14.280172 3.858789 20 C 6.819272 4.603300 4.892081 13.600013 3.841542 21 C 6.175839 2.211259 1.325280 12.731235 3.512910 22 C 2.318807 6.444815 7.935836 7.765219 4.747838 23 C 7.395683 5.194950 4.979850 14.531086 4.325238 24 C 2.452589 6.937141 8.888696 5.399723 5.566849 25 C 6.593345 1.327941 1.355612 12.340815 4.068916 26 C 3.742588 7.995691 9.862390 4.835580 6.806982 27 C 2.837170 6.980396 9.103002 4.836117 5.720653 28 C 4.878959 8.940152 10.898005 3.515341 7.934954 29 C 4.221680 8.040845 10.213145 3.514652 7.021080 30 C 5.078938 8.968018 11.067209 2.592875 8.036566 31 C 6.469144 10.141185 12.270697 1.169459 9.362323 32 H 3.324345 4.945942 5.916771 10.938128 2.137609 33 H 3.110511 2.718625 4.223442 9.653332 2.161683 34 H 4.064610 3.309014 3.924238 11.197914 2.202372 35 H 2.751553 5.345398 7.080453 9.271868 2.816172 36 H 4.023484 5.499288 6.754298 11.014266 2.759541 37 H 3.183895 6.416816 7.837733 10.016908 3.494605 38 H 3.847871 2.036850 4.123851 9.899577 1.933667 39 H 5.242333 3.560185 4.832835 11.546658 2.715847 40 H 7.614629 5.835356 5.195011 15.125442 4.720080 41 H 7.550459 5.201462 5.516974 13.995897 4.713406 42 H 6.478825 3.238609 2.155983 13.283083 3.897687 43 H 3.361848 7.264607 8.657280 7.724531 5.755566 44 H 7.321425 2.102266 2.148445 12.601763 4.909993 45 H 4.100890 8.246571 9.945891 5.638856 7.038927 46 H 2.460553 6.378707 8.540750 5.654809 5.005788 47 H 5.844778 9.813125 11.704078 3.497255 8.886350 48 H 4.853571 8.320081 10.552512 3.495727 7.398314 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047887 0.000000 15 C 1.501426 2.899790 3.863364 2.487630 0.000000 16 C 3.175799 3.077138 1.395127 3.822410 4.502623 17 C 3.561174 3.648073 1.396619 3.590788 4.895071 18 C 3.667798 4.463744 5.896512 4.266587 2.218629 19 C 4.456039 4.380444 2.452246 4.842992 5.841966 20 C 4.740860 4.805718 2.441079 4.652644 6.155176 21 C 4.798520 2.532144 3.406065 5.983114 5.409419 22 C 3.907416 4.484311 6.149889 4.791911 2.435368 23 C 5.077642 5.074433 2.795798 5.164986 6.527977 24 C 4.932264 5.639572 7.049589 5.295271 3.579944 25 C 5.598111 3.472710 4.017609 6.504621 6.180255 26 C 6.159967 6.686676 8.310122 6.611292 4.721901 27 C 5.226542 6.042624 7.130983 5.283550 4.131421 28 C 7.355512 7.864154 9.434606 7.671559 5.972226 29 C 6.590227 7.322451 8.409742 6.556366 5.515670 30 C 7.549008 8.152057 9.487558 7.655864 6.312836 31 C 8.920468 9.489935 10.793048 8.952059 7.719151 32 H 1.095894 2.801651 2.645015 2.151087 2.110025 33 H 2.852247 1.093756 3.456536 4.185962 2.642415 34 H 2.733281 1.090680 2.894289 4.204529 3.054395 35 H 2.161876 4.182070 3.502983 1.090974 2.748047 36 H 2.167804 4.228276 2.672132 1.092988 3.441461 37 H 2.163322 4.700657 4.000043 1.092166 2.729058 38 H 3.222087 2.433553 2.692709 3.768526 3.741840 39 H 3.743121 3.894110 2.131559 3.592659 4.909103 40 H 5.173260 5.056533 3.427957 5.630730 6.493328 41 H 5.620947 5.718603 3.426271 5.353908 7.006903 42 H 4.941133 2.866205 3.708779 6.203530 5.551291 43 H 4.942765 5.336149 7.143737 5.843072 3.495902 44 H 6.458115 4.455891 4.812762 7.234427 7.034437 45 H 6.337649 6.752564 8.532907 6.953675 4.842992 46 H 4.581351 5.543457 6.331358 4.472255 3.732725 47 H 8.292673 8.714793 10.397280 8.667363 6.866172 48 H 7.060264 7.833620 8.699370 6.854898 6.152038 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656016 6.785451 0.000000 19 C 1.385029 2.785697 8.014451 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401338 4.127902 6.923515 4.113594 4.742101 22 C 6.648666 7.239595 1.376698 8.009931 8.519022 23 C 2.366313 2.385840 8.640815 1.387370 1.386608 24 C 7.941044 7.779461 1.463898 9.287153 9.147579 25 C 4.566194 4.128947 7.413980 5.155728 4.760363 26 C 9.123562 9.107739 2.503405 10.489830 10.477928 27 C 8.195536 7.622824 2.482200 9.482266 8.981268 28 C 10.335556 10.121416 3.772486 11.691089 11.500315 29 C 9.522865 8.802415 3.759234 10.792262 10.148681 30 C 10.524071 9.993133 4.270643 11.837822 11.359533 31 C 11.873212 11.218159 5.694047 13.171555 12.572850 32 H 2.771975 3.860075 4.307505 4.003367 4.834073 33 H 4.134271 4.467027 3.698068 5.457752 5.719119 34 H 2.952488 4.199796 4.724644 4.237562 5.202147 35 H 4.539368 3.777887 4.083886 5.555866 4.933754 36 H 3.349701 2.966030 5.334028 4.133224 3.812902 37 H 4.556409 4.597002 4.285229 5.520684 5.550454 38 H 3.973919 2.854277 4.934474 5.021094 4.166344 39 H 3.352851 1.084765 6.559267 3.870424 2.148472 40 H 2.153597 3.868395 8.680026 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307273 4.621215 7.160104 3.950622 5.121844 43 H 7.561719 8.271442 2.221416 8.914801 9.539527 44 H 5.447481 4.658544 8.147604 5.912373 5.173669 45 H 9.206793 9.460045 2.733649 10.582460 10.810956 46 H 7.468703 6.705627 2.674490 8.703313 8.042692 47 H 11.247787 11.132236 4.647640 12.615164 12.512767 48 H 9.894473 8.925774 4.628871 11.104670 10.231606 21 22 23 24 25 21 C 0.000000 22 C 6.829515 0.000000 23 C 4.713132 8.830171 0.000000 24 C 8.026589 2.531917 9.800239 0.000000 25 C 2.087875 7.663849 5.218609 8.240844 0.000000 26 C 8.986529 3.010135 11.079748 1.404559 9.261217 27 C 8.379120 3.777843 9.802792 1.404032 8.284813 28 C 10.111623 4.392845 12.196990 2.426376 10.191829 29 C 9.573971 4.954290 11.044415 2.426678 9.309535 30 C 10.387359 5.210116 12.189875 2.806849 10.221477 31 C 11.660988 6.609103 13.463821 4.230265 11.360605 32 H 4.769380 4.220787 4.864375 5.680624 5.927659 33 H 3.261610 3.776655 6.106608 4.770179 3.893248 34 H 2.650192 4.433251 5.189383 6.035028 4.135253 35 H 6.311147 4.898821 5.690195 4.866025 6.504194 36 H 5.949907 5.809744 4.299434 6.363401 6.446781 37 H 6.865381 4.714492 5.933708 5.295860 7.529684 38 H 3.740331 5.586774 5.064183 5.679994 3.226881 39 H 4.612217 7.203453 3.373450 7.386031 4.188983 40 H 4.580874 8.529221 2.162870 10.014056 5.866155 41 H 5.566461 9.384011 2.144896 9.807550 5.255277 42 H 1.081392 6.871800 4.810534 8.371940 3.148958 43 H 7.543920 1.080710 9.798237 2.938110 8.440329 44 H 3.132419 8.506099 5.763699 8.848829 1.081007 45 H 8.994516 2.702872 11.293051 2.164293 9.476096 46 H 7.860254 4.051100 8.925164 2.148091 7.682185 47 H 10.907133 5.049339 13.172448 3.409733 11.037115 48 H 10.010262 5.899638 11.225774 3.410383 9.555853 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788946 1.384596 2.427961 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714615 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138720 8.069425 7.517059 8.391006 33 H 5.746230 5.232898 6.893486 6.470517 7.216616 34 H 6.978738 6.630186 8.243275 7.949859 8.682454 35 H 6.243811 4.595710 7.172031 5.786742 6.984203 36 H 7.691895 6.284348 8.739058 7.523700 8.673371 37 H 6.527520 5.375472 7.590411 6.621056 7.638792 38 H 6.927913 5.493300 7.831219 6.589743 7.690636 39 H 8.742521 7.056196 9.650285 8.145982 9.392186 40 H 11.160579 10.311504 12.408544 11.647647 12.640888 41 H 11.164992 9.507450 12.113429 10.597352 11.862703 42 H 9.275032 8.864407 10.475322 10.112688 10.866487 43 H 2.893657 4.318055 4.226684 5.310435 5.280661 44 H 9.868454 8.761745 10.700645 9.684648 10.623016 45 H 1.085521 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410385 2.159669 48 H 3.873862 2.147713 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786397 0.000000 33 H 8.542885 3.312229 0.000000 34 H 10.058472 2.565105 1.776635 0.000000 35 H 8.217830 3.060441 4.286115 4.714888 0.000000 36 H 9.943152 2.496478 4.740442 4.513672 1.773203 37 H 8.929691 2.487157 4.911740 4.842332 1.770642 38 H 8.877657 4.030776 2.560995 3.493460 3.464494 39 H 10.550659 4.310618 4.500696 4.652963 3.455220 40 H 14.000038 4.536778 6.138610 4.708170 6.439275 41 H 13.013251 5.809563 6.567533 6.204947 5.485730 42 H 12.184104 4.674059 3.656315 2.544771 6.692803 43 H 6.608129 5.157156 4.584699 5.188151 5.963956 44 H 11.679536 6.869981 4.781296 5.187250 7.118229 45 H 4.580052 6.829907 5.822415 6.886261 6.743311 46 H 4.593947 5.574524 4.861623 6.218359 3.671034 47 H 2.674325 8.946703 7.719848 9.030236 8.213118 48 H 2.673213 8.048691 7.041178 8.551402 5.968599 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968065 4.804786 0.000000 39 H 3.116923 4.647600 2.381580 0.000000 40 H 4.947245 6.184761 5.997769 4.953094 0.000000 41 H 4.479445 6.245558 4.718335 2.499414 4.300262 42 H 6.157929 6.977182 4.550678 5.269985 4.180341 43 H 6.856122 5.696428 6.559564 8.254948 9.368408 44 H 7.139443 8.291778 3.748838 4.557405 6.651507 45 H 8.034280 6.818258 7.356728 9.205909 11.167299 46 H 5.409365 4.673379 4.710909 6.088188 9.580720 47 H 9.744483 8.545461 8.813024 10.686982 13.296083 48 H 7.740093 6.971278 6.776892 8.169647 12.013947 41 42 43 44 45 41 H 0.000000 42 H 6.035442 0.000000 43 H 10.423338 7.520680 0.000000 44 H 5.466315 4.165387 9.284476 0.000000 45 H 11.572426 9.170750 2.215660 10.156784 0.000000 46 H 8.519701 8.394371 4.799359 8.135824 4.297713 47 H 13.148647 11.230419 4.669998 11.550434 2.454574 48 H 10.575228 10.625062 6.335722 9.833241 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479149 4.305652 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): 0.2935831 0.0605730 0.0594234 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 3101.9893409106 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= 0.000002 -0.000004 -0.000001 Rot= 1.000000 0.000000 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1332 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1350 250. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000387 -0.000004394 -0.000001683 2 9 -0.000000246 -0.000003162 -0.000002030 3 9 0.000000086 0.000001999 -0.000002658 4 8 0.000000385 0.000001959 0.000000453 5 7 -0.000001075 -0.000001507 0.000003287 6 7 -0.000000401 -0.000000512 -0.000000740 7 7 -0.000000055 0.000000352 0.000004031 8 7 -0.000000179 -0.000001825 0.000005176 9 7 -0.000000016 0.000003212 0.000002558 10 6 -0.000000264 0.000000044 0.000000203 11 6 0.000000178 -0.000000622 -0.000002476 12 6 0.000000082 -0.000001971 0.000001089 13 6 -0.000000035 0.000000601 -0.000001044 14 6 0.000000263 0.000001498 -0.000003871 15 6 0.000000219 -0.000000980 -0.000002683 16 6 0.000000154 -0.000000917 -0.000001835 17 6 0.000000246 0.000002690 -0.000000636 18 6 0.000000208 -0.000001475 -0.000000755 19 6 -0.000000322 -0.000000548 -0.000002644 20 6 0.000000321 0.000003130 -0.000001174 21 6 0.000000014 -0.000002815 0.000003623 22 6 -0.000000482 -0.000003674 -0.000001202 23 6 0.000000645 0.000001585 -0.000001840 24 6 -0.000000107 -0.000000587 -0.000000120 25 6 -0.000000040 0.000000112 0.000005432 26 6 -0.000000151 -0.000001704 0.000000164 27 6 0.000000115 0.000001681 0.000000104 28 6 -0.000000361 -0.000000871 0.000001040 29 6 0.000000229 0.000002704 0.000001215 30 6 0.000000122 0.000001449 0.000001073 31 6 0.000000551 0.000002693 0.000002123 32 1 -0.000000140 -0.000001773 -0.000003214 33 1 -0.000000307 -0.000001942 0.000002002 34 1 -0.000000409 -0.000003432 0.000000510 35 1 0.000000355 0.000002812 -0.000003027 36 1 0.000000404 0.000002098 -0.000004249 37 1 0.000000347 0.000001094 -0.000005425 38 1 0.000000138 0.000002008 0.000002222 39 1 0.000000462 0.000003896 0.000000056 40 1 0.000000053 -0.000001827 -0.000002920 41 1 0.000000478 0.000004807 -0.000000947 42 1 -0.000000678 -0.000004049 0.000002623 43 1 -0.000000343 -0.000005025 -0.000001098 44 1 -0.000000177 0.000001282 0.000006817 45 1 -0.000000387 -0.000003544 0.000000211 46 1 0.000000274 0.000002721 -0.000000134 47 1 -0.000000161 -0.000001763 0.000001380 48 1 0.000000396 0.000004491 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006817 RMS 0.000002069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000091 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 20 23 DE= -2.38D-10 DEPred=-2.30D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.80D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00134 0.00242 0.00296 0.00474 0.00532 Eigenvalues --- 0.00743 0.00984 0.01390 0.01448 0.01537 Eigenvalues --- 0.01595 0.01803 0.01899 0.02030 0.02042 Eigenvalues --- 0.02111 0.02120 0.02128 0.02145 0.02171 Eigenvalues --- 0.02172 0.02195 0.02207 0.02212 0.02230 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02398 Eigenvalues --- 0.02450 0.02464 0.02622 0.02902 0.04002 Eigenvalues --- 0.04753 0.04951 0.05094 0.05481 0.05629 Eigenvalues --- 0.05675 0.05852 0.06457 0.06593 0.07039 Eigenvalues --- 0.07767 0.07974 0.08528 0.09269 0.12628 Eigenvalues --- 0.14390 0.15485 0.15817 0.15981 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16011 Eigenvalues --- 0.16013 0.16036 0.16133 0.16425 0.17196 Eigenvalues --- 0.17655 0.19301 0.19464 0.20507 0.22039 Eigenvalues --- 0.22464 0.22810 0.23238 0.23703 0.23888 Eigenvalues --- 0.24215 0.24405 0.24866 0.24930 0.24975 Eigenvalues --- 0.25057 0.25296 0.25898 0.26142 0.27107 Eigenvalues --- 0.27961 0.28584 0.29538 0.30570 0.31973 Eigenvalues --- 0.32487 0.33104 0.33347 0.33921 0.34336 Eigenvalues --- 0.34442 0.34523 0.34585 0.34931 0.35272 Eigenvalues --- 0.35344 0.35375 0.35413 0.35524 0.35573 Eigenvalues --- 0.35661 0.35818 0.35901 0.36274 0.36432 Eigenvalues --- 0.37019 0.40410 0.41472 0.41888 0.42219 Eigenvalues --- 0.42720 0.43007 0.44864 0.45091 0.46048 Eigenvalues --- 0.46297 0.46663 0.46964 0.47112 0.47448 Eigenvalues --- 0.47850 0.48182 0.48648 0.50577 0.51671 Eigenvalues --- 0.52179 0.52966 0.54284 0.55297 0.59801 Eigenvalues --- 0.62554 0.63941 1.22004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.60988503D-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: 0.97102 0.02898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000484 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 3.31803 0.00000 -0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 -0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 -0.00000 0.00000 0.00000 2.56461 R4 2.53995 0.00000 -0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 -0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 -0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 -0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 0.00000 2.50442 R14 2.56174 0.00000 -0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 -0.00000 0.00000 0.00000 2.94475 R17 2.92152 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 -0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 -0.00000 0.00000 0.00000 2.06109 R24 2.63641 -0.00000 -0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 -0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 -0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 -0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 -0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 -0.00000 -0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 -0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 -0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 -0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R47 2.65483 0.00000 -0.00000 0.00000 -0.00000 2.65483 R48 2.04991 0.00000 -0.00000 0.00000 0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 0.00000 -0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 -0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 -0.00000 0.00000 0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 0.00000 -0.00000 0.00000 0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 -0.00000 0.00000 0.00000 1.78539 A9 1.86456 0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 -0.00000 0.00000 0.00000 1.92263 A13 1.91523 -0.00000 -0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 0.00000 -0.00000 0.00000 0.00000 1.90649 A20 1.87858 -0.00000 -0.00000 0.00000 -0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 0.00000 1.93253 A22 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 -0.00000 -0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A25 1.95715 0.00000 -0.00000 0.00000 0.00000 1.95715 A26 1.89965 0.00000 -0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 -0.00000 0.00000 0.00000 2.11305 A29 2.02967 0.00000 -0.00000 0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 0.00000 -0.00000 0.00000 0.00000 1.92714 A33 1.89487 0.00000 -0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 -0.00000 -0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 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3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 -0.00000 -0.00000 0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 0.00000 -0.00066 D122 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.974084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457147 2.590297 2 9 0 -3.561214 -1.044522 1.720204 3 9 0 -6.948474 -0.992496 -1.519571 4 8 0 -0.807965 0.396967 -1.196151 5 7 0 -2.255487 1.996880 0.865937 6 7 0 1.600497 -1.023721 0.196346 7 7 0 -2.029981 2.790299 -0.216743 8 7 0 -3.936920 3.410366 0.845875 9 7 0 8.793493 0.589448 -1.734724 10 6 0 -1.523645 -0.146206 -0.106731 11 6 0 -0.842414 -1.501576 0.249884 12 6 0 -1.426830 0.829496 1.088570 13 6 0 -2.985993 -0.386918 -0.484875 14 6 0 -0.759863 -2.411128 -0.971221 15 6 0 0.517000 -1.309905 0.857777 16 6 0 -3.939266 -0.822869 0.435775 17 6 0 -3.439745 -0.164649 -1.786893 18 6 0 2.689727 -0.895499 1.030518 19 6 0 -5.271989 -1.033536 0.123086 20 6 0 -4.766600 -0.363465 -2.154532 21 6 0 -3.398344 2.372219 1.469216 22 6 0 2.417462 -1.094133 2.365326 23 6 0 -5.661039 -0.795928 -1.187249 24 6 0 3.997929 -0.576518 0.456190 25 6 0 -3.067688 3.617777 -0.173489 26 6 0 5.138160 -0.428350 1.262853 27 6 0 4.130923 -0.412493 -0.931871 28 6 0 6.369391 -0.129033 0.707640 29 6 0 5.357830 -0.113161 -1.499504 30 6 0 6.490287 0.031083 -0.682837 31 6 0 7.754762 0.337894 -1.259970 32 1 0 -1.481431 -1.970428 1.006732 33 1 0 -0.386708 1.149850 1.197297 34 1 0 -1.753130 0.369442 2.022091 35 1 0 -0.119311 -1.965841 -1.733871 36 1 0 -1.751784 -2.572784 -1.400852 37 1 0 -0.343395 -3.382367 -0.695404 38 1 0 -1.066909 1.333370 -1.264883 39 1 0 -2.718398 0.168875 -2.525227 40 1 0 -5.976046 -1.367651 0.874768 41 1 0 -5.107017 -0.188748 -3.168403 42 1 0 -3.781558 1.871236 2.347607 43 1 0 3.091537 -1.057695 3.209262 44 1 0 -3.188786 4.403056 -0.906460 45 1 0 5.064403 -0.547744 2.339265 46 1 0 3.252303 -0.524425 -1.557668 47 1 0 7.243065 -0.017220 1.340814 48 1 0 5.449582 0.010716 -2.573426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428360 0.000000 3 F 8.749035 4.687471 0.000000 4 O 4.498570 4.261853 6.304051 0.000000 5 N 4.899385 3.418306 6.054018 2.984501 0.000000 6 N 2.573581 5.381992 8.719533 3.123794 4.943783 7 N 5.806103 4.560953 6.340226 2.860175 1.361090 8 N 6.986258 4.555397 5.835237 4.800084 2.196716 9 N 9.349465 12.932331 15.822717 9.618477 11.437844 10 C 3.770005 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377625 2.386770 3.823021 12 C 3.503040 2.909724 6.372645 2.406247 1.448800 13 C 4.964207 2.371855 4.139876 2.421610 2.835635 14 C 3.988490 4.118123 6.372763 2.817500 5.004255 15 C 1.755827 4.176845 7.841291 2.981202 4.315273 16 C 5.209455 1.357133 3.592699 3.735803 3.312270 17 C 6.203071 3.617826 3.614965 2.755114 3.621075 18 C 2.543161 6.290639 9.970320 4.343083 5.731325 19 C 6.531895 2.340440 2.347468 4.869727 4.339877 20 C 7.366536 4.114653 2.357844 4.143374 4.582592 21 C 5.763894 3.429817 5.732153 4.209022 1.345714 22 C 1.710460 6.013585 10.140193 5.030992 5.799912 23 C 7.480101 3.595044 1.344086 4.997540 4.859334 24 C 3.975739 7.678373 11.131056 5.174410 6.774621 25 C 6.932068 5.056350 6.174710 4.065195 2.089829 26 C 4.688126 8.733152 12.415590 6.487238 7.791361 27 C 4.985195 8.161001 11.110123 5.011755 7.058571 28 C 6.063033 10.023987 13.530394 7.444161 8.884429 29 C 6.297778 9.528027 12.337696 6.194294 8.246829 30 C 6.763945 10.390582 13.503634 7.325424 9.096792 31 C 8.182724 11.783200 14.765584 8.563168 10.367101 32 H 2.792923 2.385757 6.101403 3.303152 4.044566 33 H 3.170887 3.894378 7.418071 2.544186 2.078363 34 H 3.159275 2.315080 6.433494 3.354277 2.058545 35 H 4.442123 4.962475 6.901506 2.519176 5.198596 36 H 4.846534 3.917986 5.432954 3.122838 5.125805 37 H 3.965145 4.653497 7.072327 3.840564 5.918629 38 H 5.098166 4.559241 6.329875 0.973975 2.528509 39 H 6.396871 4.495147 4.500407 2.338423 3.880191 40 H 6.952784 2.578874 2.611363 5.840517 5.016244 41 H 8.319084 5.198109 2.599157 4.765993 5.402231 42 H 5.636795 2.990624 5.760676 4.855301 2.130734 43 H 2.444026 6.817372 11.098105 6.060514 6.588799 44 H 7.884891 6.059223 6.604781 4.669153 3.130835 45 H 4.405428 8.662060 12.625277 6.919273 7.888383 46 H 4.927606 7.578849 10.211581 4.179166 6.524307 47 H 6.756441 10.859638 14.509747 8.451439 9.721348 48 H 7.127399 10.037092 12.483142 6.418954 8.668457 6 7 8 9 10 6 N 0.000000 7 N 5.281833 0.000000 8 N 7.123623 2.269373 0.000000 9 N 7.620403 11.148794 13.292121 0.000000 10 C 3.259164 2.981868 4.402336 10.470668 0.000000 11 C 2.489785 4.477527 5.835953 10.057921 1.558294 12 C 3.659944 2.431540 3.608371 10.605830 1.545999 13 C 4.680328 3.328748 4.134553 11.885778 1.529509 14 C 2.976477 5.407151 6.876432 10.042561 2.541766 15 C 1.301291 4.945036 6.489877 8.878567 2.539430 16 C 5.548571 4.138373 4.253054 12.993416 2.566595 17 C 5.484094 3.631049 4.467593 12.256570 2.548475 18 C 1.377935 6.116896 7.904873 6.863498 4.428011 19 C 6.872884 5.024721 4.696073 14.280173 3.858789 20 C 6.819274 4.603296 4.892098 13.600015 3.841542 21 C 6.175842 2.211259 1.325280 12.731237 3.512915 22 C 2.318807 6.444815 7.935831 7.765220 4.747837 23 C 7.395683 5.194948 4.979869 14.531087 4.325238 24 C 2.452588 6.937146 8.888697 5.399724 5.566851 25 C 6.593348 1.327941 1.355612 12.340821 4.068918 26 C 3.742588 7.995696 9.862387 4.835581 6.806983 27 C 2.837169 6.980403 9.103006 4.836116 5.720656 28 C 4.878959 8.940159 10.898004 3.515342 7.934955 29 C 4.221679 8.040853 10.213149 3.514651 7.021083 30 C 5.078938 8.968026 11.067211 2.592875 8.036568 31 C 6.469144 10.141193 12.270700 1.169459 9.362326 32 H 3.324344 4.945940 5.916777 10.938127 2.137609 33 H 3.110514 2.718626 4.223438 9.653336 2.161683 34 H 4.064611 3.309015 3.924238 11.197917 2.202372 35 H 2.751558 5.345391 7.080454 9.271871 2.816169 36 H 4.023485 5.499288 6.754309 11.014266 2.759544 37 H 3.183888 6.416813 7.837741 10.016897 3.494605 38 H 3.847873 2.036847 4.123854 9.899581 1.933667 39 H 5.242337 3.560179 4.832845 11.546662 2.715848 40 H 7.614627 5.835356 5.195029 15.125441 4.720079 41 H 7.550461 5.201458 5.516990 13.995900 4.713407 42 H 6.478828 3.238610 2.155983 13.283084 3.897694 43 H 3.361848 7.264608 8.657273 7.724532 5.755566 44 H 7.321429 2.102267 2.148445 12.601772 4.909995 45 H 4.100890 8.246574 9.945886 5.638857 7.038928 46 H 2.460554 6.378714 8.540756 5.654808 5.005791 47 H 5.844778 9.813131 11.704075 3.497258 8.886351 48 H 4.853571 8.320090 10.552519 3.495725 7.398317 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047886 0.000000 15 C 1.501426 2.899790 3.863364 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822408 4.502621 17 C 3.561175 3.648073 1.396619 3.590788 4.895072 18 C 3.667798 4.463745 5.896513 4.266587 2.218629 19 C 4.456038 4.380444 2.452246 4.842989 5.841964 20 C 4.740859 4.805718 2.441079 4.652643 6.155176 21 C 4.798525 2.532144 3.406075 5.983120 5.409420 22 C 3.907416 4.484310 6.149888 4.791912 2.435368 23 C 5.077640 5.074433 2.795798 5.164984 6.527976 24 C 4.932264 5.639574 7.049590 5.295270 3.579944 25 C 5.598113 3.472711 4.017613 6.504623 6.180255 26 C 6.159967 6.686677 8.310123 6.611292 4.721901 27 C 5.226542 6.042627 7.130986 5.283549 4.131420 28 C 7.355512 7.864156 9.434607 7.671558 5.972226 29 C 6.590227 7.322455 8.409744 6.556364 5.515669 30 C 7.549008 8.152061 9.487560 7.655863 6.312836 31 C 8.920468 9.489939 10.793050 8.952058 7.719151 32 H 1.095894 2.801652 2.645015 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185962 2.642415 34 H 2.733282 1.090680 2.894290 4.204529 3.054395 35 H 2.161876 4.182067 3.502978 1.090974 2.748051 36 H 2.167803 4.228277 2.672134 1.092988 3.441461 37 H 2.163322 4.700657 4.000045 1.092166 2.729056 38 H 3.222087 2.433552 2.692710 3.768525 3.741840 39 H 3.743122 3.894110 2.131559 3.592660 4.909104 40 H 5.173257 5.056533 3.427956 5.630726 6.493325 41 H 5.620947 5.718603 3.426271 5.353908 7.006903 42 H 4.941140 2.866206 3.708792 6.203539 5.551293 43 H 4.942765 5.336148 7.143737 5.843073 3.495902 44 H 6.458117 4.455892 4.812766 7.234429 7.034438 45 H 6.337649 6.752565 8.532907 6.953675 4.842991 46 H 4.581351 5.543461 6.331361 4.472253 3.732725 47 H 8.292673 8.714795 10.397281 8.667362 6.866172 48 H 7.060264 7.833624 8.699372 6.854896 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656015 6.785453 0.000000 19 C 1.385030 2.785697 8.014450 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401351 4.127912 6.923514 4.113609 4.742114 22 C 6.648664 7.239595 1.376698 8.009929 8.519022 23 C 2.366312 2.385840 8.640816 1.387369 1.386608 24 C 7.941043 7.779464 1.463898 9.287153 9.147581 25 C 4.566201 4.128952 7.413982 5.155736 4.760370 26 C 9.123561 9.107741 2.503404 10.489830 10.477930 27 C 8.195536 7.622828 2.482200 9.482267 8.981271 28 C 10.335556 10.121419 3.772486 11.691089 11.500317 29 C 9.522866 8.802419 3.759234 10.792263 10.148685 30 C 10.524072 9.993137 4.270643 11.837823 11.359536 31 C 11.873213 11.218163 5.694047 13.171556 12.572853 32 H 2.771973 3.860075 4.307505 4.003364 4.834072 33 H 4.134271 4.467027 3.698070 5.457753 5.719120 34 H 2.952489 4.199796 4.724645 4.237562 5.202147 35 H 4.539361 3.777881 4.083892 5.555859 4.933747 36 H 3.349699 2.966034 5.334029 4.133221 3.812904 37 H 4.556411 4.597004 4.285224 5.520686 5.550456 38 H 3.973920 2.854279 4.934475 5.021096 4.166346 39 H 3.352850 1.084765 6.559270 3.870424 2.148472 40 H 2.153596 3.868395 8.680023 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307291 4.621229 7.160103 3.950643 5.121860 43 H 7.561717 8.271442 2.221415 8.914799 9.539527 44 H 5.447487 4.658548 8.147607 5.912380 5.173675 45 H 9.206792 9.460046 2.733649 10.582459 10.810957 46 H 7.468704 6.705631 2.674490 8.703314 8.042696 47 H 11.247786 11.132238 4.647639 12.615163 12.512769 48 H 9.894474 8.925778 4.628871 11.104671 10.231611 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713147 8.830169 0.000000 24 C 8.026589 2.531917 9.800240 0.000000 25 C 2.087876 7.663847 5.218617 8.240847 0.000000 26 C 8.986528 3.010135 11.079748 1.404559 9.261219 27 C 8.379123 3.777843 9.802794 1.404032 8.284819 28 C 10.111623 4.392845 12.196991 2.426376 10.191832 29 C 9.573975 4.954290 11.044417 2.426678 9.309542 30 C 10.387361 5.210116 12.189877 2.806850 10.221482 31 C 11.660990 6.609103 13.463823 4.230265 11.360611 32 H 4.769385 4.220786 4.864373 5.680623 5.927661 33 H 3.261606 3.776655 6.106609 4.770182 3.893247 34 H 2.650192 4.433249 5.189383 6.035029 4.135253 35 H 6.311148 4.898827 5.690188 4.866031 6.504192 36 H 5.949917 5.809744 4.299432 6.363402 6.446788 37 H 6.865388 4.714489 5.933710 5.295852 7.529687 38 H 3.740334 5.586773 5.064185 5.679996 3.226883 39 H 4.612226 7.203454 3.373450 7.386034 4.188986 40 H 4.580889 8.529217 2.162871 10.014054 5.866164 41 H 5.566474 9.384011 2.144896 9.807553 5.255284 42 H 1.081392 6.871795 4.810553 8.371940 3.148959 43 H 7.543914 1.080710 9.798236 2.938109 8.440326 44 H 3.132419 8.506098 5.763707 8.848834 1.081007 45 H 8.994512 2.702872 11.293050 2.164293 9.476096 46 H 7.860259 4.051100 8.925166 2.148091 7.682192 47 H 10.907131 5.049338 13.172448 3.409733 11.037117 48 H 10.010267 5.899637 11.225776 3.410383 9.555861 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138719 8.069424 7.517058 8.391006 33 H 5.746232 5.232902 6.893489 6.470522 7.216620 34 H 6.978739 6.630189 8.243277 7.949862 8.682456 35 H 6.243816 4.595714 7.172036 5.786746 6.984208 36 H 7.691896 6.284349 8.739059 7.523702 8.673373 37 H 6.527513 5.375462 7.590402 6.621046 7.638782 38 H 6.927914 5.493305 7.831221 6.589748 7.690640 39 H 8.742524 7.056201 9.650289 8.145987 9.392191 40 H 11.160577 10.311503 12.408542 11.647646 12.640888 41 H 11.164995 9.507454 12.113432 10.597357 11.862708 42 H 9.275029 8.864410 10.475320 10.112691 10.866488 43 H 2.893657 4.318055 4.226684 5.310434 5.280660 44 H 9.868457 8.761752 10.700650 9.684657 10.623023 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786396 0.000000 33 H 8.542890 3.312230 0.000000 34 H 10.058475 2.565105 1.776635 0.000000 35 H 8.217834 3.060441 4.286114 4.714887 0.000000 36 H 9.943154 2.496475 4.740445 4.513673 1.773203 37 H 8.929681 2.487160 4.911739 4.842334 1.770642 38 H 8.877661 4.030776 2.560993 3.493460 3.464489 39 H 10.550664 4.310619 4.500696 4.652963 3.455214 40 H 14.000038 4.536774 6.138610 4.708169 6.439268 41 H 13.013256 5.809562 6.567533 6.204947 5.485723 42 H 12.184105 4.674068 3.656312 2.544772 6.692808 43 H 6.608129 5.157156 4.584698 5.188150 5.963962 44 H 11.679544 6.869983 4.781295 5.187250 7.118226 45 H 4.580052 6.829906 5.822416 6.886261 6.743317 46 H 4.593947 5.574524 4.861628 6.218363 3.671036 47 H 2.674325 8.946702 7.719851 9.030237 8.213124 48 H 2.673213 8.048690 7.041183 8.551405 5.968601 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968071 4.804785 0.000000 39 H 3.116930 4.647602 2.381582 0.000000 40 H 4.947240 6.184762 5.997770 4.953095 0.000000 41 H 4.479448 6.245561 4.718338 2.499415 4.300262 42 H 6.157942 6.977193 4.550682 5.269995 4.180361 43 H 6.856122 5.696426 6.559562 8.254949 9.368405 44 H 7.139451 8.291780 3.748840 4.557408 6.651515 45 H 8.034281 6.818253 7.356729 9.205911 11.167296 46 H 5.409367 4.673368 4.710915 6.088193 9.580720 47 H 9.744483 8.545453 8.813026 10.686985 13.296081 48 H 7.740095 6.971266 6.776898 8.169653 12.013946 41 42 43 44 45 41 H 0.000000 42 H 6.035457 0.000000 43 H 10.423339 7.520673 0.000000 44 H 5.466321 4.165387 9.284473 0.000000 45 H 11.572427 9.170744 2.215659 10.156785 0.000000 46 H 8.519706 8.394377 4.799359 8.135833 4.297713 47 H 13.148650 11.230415 4.669997 11.550438 2.454573 48 H 10.575234 10.625067 6.335721 9.833251 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935828 0.0605730 0.0594234 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 3101.9888801202 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= -0.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2909 1150. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000482 -0.000004116 -0.000001857 2 9 -0.000000285 -0.000003077 -0.000002097 3 9 0.000000314 0.000002025 -0.000002562 4 8 0.000000083 0.000001847 0.000000534 5 7 -0.000000385 -0.000001824 0.000003045 6 7 -0.000000344 -0.000000321 -0.000000952 7 7 -0.000000120 0.000000477 0.000004317 8 7 -0.000000316 -0.000001621 0.000005037 9 7 0.000000121 0.000003323 0.000002626 10 6 0.000000131 0.000000030 -0.000000073 11 6 0.000000131 -0.000000566 -0.000002291 12 6 -0.000000157 -0.000001968 0.000001229 13 6 0.000000074 0.000000621 -0.000001130 14 6 0.000000298 0.000001458 -0.000003936 15 6 0.000000176 -0.000001343 -0.000002366 16 6 -0.000000012 -0.000001002 -0.000001628 17 6 0.000000252 0.000002695 -0.000000685 18 6 -0.000000096 -0.000001497 -0.000000818 19 6 -0.000000007 -0.000000554 -0.000002373 20 6 0.000000412 0.000003179 -0.000001168 21 6 -0.000000327 -0.000002491 0.000003523 22 6 -0.000000322 -0.000003846 -0.000001147 23 6 0.000000221 0.000001563 -0.000002114 24 6 -0.000000055 -0.000000525 -0.000000108 25 6 -0.000000263 -0.000000062 0.000005627 26 6 -0.000000112 -0.000001748 0.000000347 27 6 0.000000184 0.000001736 0.000000005 28 6 -0.000000172 -0.000000807 0.000001091 29 6 0.000000238 0.000002719 0.000001037 30 6 0.000000048 0.000001497 0.000001187 31 6 0.000000360 0.000002489 0.000001946 32 1 -0.000000060 -0.000001762 -0.000003277 33 1 -0.000000263 -0.000001987 0.000002017 34 1 -0.000000407 -0.000003438 0.000000503 35 1 0.000000376 0.000002807 -0.000003018 36 1 0.000000374 0.000002121 -0.000004264 37 1 0.000000324 0.000001099 -0.000005391 38 1 0.000000124 0.000001985 0.000002186 39 1 0.000000473 0.000003922 0.000000054 40 1 -0.000000047 -0.000001832 -0.000002990 41 1 0.000000501 0.000004802 -0.000000951 42 1 -0.000000565 -0.000004077 0.000002621 43 1 -0.000000386 -0.000005060 -0.000001058 44 1 -0.000000139 0.000001234 0.000006838 45 1 -0.000000383 -0.000003534 0.000000147 46 1 0.000000276 0.000002702 -0.000000100 47 1 -0.000000196 -0.000001764 0.000001352 48 1 0.000000413 0.000004487 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006838 RMS 0.000002063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000051 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 20 21 24 DE= -2.23D-11 DEPred=-7.97D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 3.55D-05 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00133 0.00244 0.00293 0.00455 0.00533 Eigenvalues --- 0.00746 0.00984 0.01378 0.01433 0.01535 Eigenvalues --- 0.01574 0.01804 0.01895 0.02029 0.02042 Eigenvalues --- 0.02111 0.02120 0.02129 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02230 Eigenvalues --- 0.02236 0.02257 0.02260 0.02271 0.02353 Eigenvalues --- 0.02457 0.02464 0.02671 0.02895 0.04007 Eigenvalues --- 0.04795 0.04953 0.05089 0.05486 0.05630 Eigenvalues --- 0.05675 0.05855 0.06473 0.06590 0.07059 Eigenvalues --- 0.07800 0.08055 0.08454 0.09255 0.12637 Eigenvalues --- 0.14342 0.15248 0.15777 0.15984 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16009 0.16010 Eigenvalues --- 0.16023 0.16038 0.16160 0.16407 0.17185 Eigenvalues --- 0.17666 0.19281 0.19458 0.20318 0.22009 Eigenvalues --- 0.22457 0.22754 0.23201 0.23706 0.23884 Eigenvalues --- 0.24209 0.24478 0.24822 0.24931 0.24972 Eigenvalues --- 0.25069 0.25306 0.25942 0.26248 0.27174 Eigenvalues --- 0.27793 0.28645 0.29568 0.30644 0.32042 Eigenvalues --- 0.32491 0.33133 0.33340 0.33960 0.34352 Eigenvalues --- 0.34454 0.34524 0.34615 0.34958 0.35251 Eigenvalues --- 0.35347 0.35375 0.35416 0.35528 0.35587 Eigenvalues --- 0.35663 0.35817 0.35895 0.36211 0.36415 Eigenvalues --- 0.37190 0.40465 0.41479 0.41875 0.42205 Eigenvalues --- 0.42571 0.43045 0.44837 0.45091 0.46108 Eigenvalues --- 0.46479 0.46703 0.47047 0.47334 0.47465 Eigenvalues --- 0.47853 0.48268 0.48650 0.50438 0.51965 Eigenvalues --- 0.52247 0.53047 0.54507 0.55190 0.59522 Eigenvalues --- 0.62668 0.63379 1.21877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.24293620D-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= 1.33088954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000805 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 -0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 -0.00000 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0.00000 0.00000 1.25090 D48 -3.05468 -0.00000 0.00000 0.00000 0.00000 -3.05468 D49 0.07600 -0.00000 0.00000 0.00000 0.00000 0.07600 D50 1.17417 -0.00000 0.00000 0.00000 0.00000 1.17417 D51 -1.97833 -0.00000 0.00000 0.00000 0.00000 -1.97833 D52 -0.94943 -0.00000 0.00000 0.00000 0.00000 -0.94943 D53 2.18125 -0.00000 0.00000 -0.00000 -0.00000 2.18125 D54 1.11722 -0.00000 0.00000 -0.00000 -0.00000 1.11721 D55 -0.98144 -0.00000 0.00000 -0.00000 -0.00000 -0.98144 D56 -3.07449 -0.00000 0.00000 -0.00000 -0.00000 -3.07449 D57 -1.06792 0.00000 0.00000 -0.00000 -0.00000 -1.06792 D58 3.11662 0.00000 0.00000 -0.00000 -0.00000 3.11661 D59 1.02356 0.00000 0.00000 -0.00000 -0.00000 1.02356 D60 -3.13214 -0.00000 0.00000 -0.00000 -0.00000 -3.13214 D61 1.05240 -0.00000 0.00000 -0.00000 -0.00000 1.05239 D62 -1.04066 -0.00000 0.00000 -0.00000 -0.00000 -1.04066 D63 1.78050 -0.00000 0.00000 -0.00000 -0.00000 1.78049 D64 -1.35635 -0.00000 0.00000 -0.00000 -0.00000 -1.35635 D65 -2.32869 -0.00000 0.00000 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-3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.702742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761175 -1.457140 2.590298 2 9 0 -3.561216 -1.044526 1.720201 3 9 0 -6.948471 -0.992495 -1.519579 4 8 0 -0.807965 0.396971 -1.196148 5 7 0 -2.255491 1.996878 0.865942 6 7 0 1.600498 -1.023720 0.196346 7 7 0 -2.029985 2.790301 -0.216737 8 7 0 -3.936924 3.410365 0.845884 9 7 0 8.793496 0.589439 -1.734728 10 6 0 -1.523645 -0.146205 -0.106730 11 6 0 -0.842414 -1.501575 0.249884 12 6 0 -1.426833 0.829495 1.088573 13 6 0 -2.985993 -0.386917 -0.484876 14 6 0 -0.759862 -2.411125 -0.971222 15 6 0 0.517001 -1.309903 0.857777 16 6 0 -3.939266 -0.822871 0.435772 17 6 0 -3.439743 -0.164645 -1.786894 18 6 0 2.689728 -0.895497 1.030518 19 6 0 -5.271989 -1.033538 0.123081 20 6 0 -4.766597 -0.363463 -2.154535 21 6 0 -3.398348 2.372217 1.469222 22 6 0 2.417462 -1.094129 2.365326 23 6 0 -5.661037 -0.795928 -1.187254 24 6 0 3.997930 -0.576518 0.456189 25 6 0 -3.067693 3.617778 -0.173480 26 6 0 5.138159 -0.428337 1.262853 27 6 0 4.130927 -0.412507 -0.931874 28 6 0 6.369390 -0.129023 0.707639 29 6 0 5.357834 -0.113178 -1.499507 30 6 0 6.490289 0.031078 -0.682839 31 6 0 7.754764 0.337886 -1.259973 32 1 0 -1.481430 -1.970428 1.006732 33 1 0 -0.386712 1.149850 1.197302 34 1 0 -1.753134 0.369439 2.022093 35 1 0 -0.119314 -1.965834 -1.733874 36 1 0 -1.751783 -2.572786 -1.400851 37 1 0 -0.343388 -3.382362 -0.695407 38 1 0 -1.066911 1.333374 -1.264879 39 1 0 -2.718394 0.168880 -2.525225 40 1 0 -5.976047 -1.367655 0.874761 41 1 0 -5.107013 -0.188744 -3.168406 42 1 0 -3.781562 1.871231 2.347613 43 1 0 3.091538 -1.057691 3.209262 44 1 0 -3.188791 4.403059 -0.906449 45 1 0 5.064399 -0.547719 2.339266 46 1 0 3.252308 -0.524448 -1.557671 47 1 0 7.243063 -0.017201 1.340814 48 1 0 5.449588 0.010688 -2.573430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749036 4.687471 0.000000 4 O 4.498567 4.261854 6.304049 0.000000 5 N 4.899380 3.418306 6.054017 2.984502 0.000000 6 N 2.573581 5.381994 8.719533 3.123796 4.943787 7 N 5.806098 4.560953 6.340225 2.860176 1.361090 8 N 6.986252 4.555397 5.835239 4.800085 2.196716 9 N 9.349465 12.932335 15.822716 9.618480 11.437853 10 C 3.770002 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377625 2.386770 3.823021 12 C 3.503035 2.909725 6.372644 2.406247 1.448801 13 C 4.964206 2.371855 4.139876 2.421609 2.835634 14 C 3.988492 4.118123 6.372762 2.817501 5.004255 15 C 1.755827 4.176848 7.841291 2.981202 4.315273 16 C 5.209456 1.357133 3.592699 3.735803 3.312269 17 C 6.203069 3.617826 3.614965 2.755113 3.621074 18 C 2.543161 6.290642 9.970320 4.343083 5.731327 19 C 6.531897 2.340440 2.347469 4.869726 4.339876 20 C 7.366535 4.114653 2.357844 4.143372 4.582591 21 C 5.763889 3.429818 5.732155 4.209024 1.345715 22 C 1.710460 6.013588 10.140194 5.030990 5.799911 23 C 7.480101 3.595044 1.344086 4.997538 4.859333 24 C 3.975739 7.678376 11.131056 5.174411 6.774625 25 C 6.932062 5.056349 6.174710 4.065196 2.089829 26 C 4.688126 8.733154 12.415589 6.487235 7.791359 27 C 4.985196 8.161006 11.110124 5.011761 7.058584 28 C 6.063033 10.023990 13.530393 7.444160 8.884430 29 C 6.297778 9.528032 12.337697 6.194301 8.246842 30 C 6.763945 10.390586 13.503633 7.325427 9.096800 31 C 8.182725 11.783204 14.765583 8.563171 10.367110 32 H 2.792924 2.385759 6.101405 3.303152 4.044566 33 H 3.170880 3.894379 7.418071 2.544186 2.078363 34 H 3.159272 2.315080 6.433494 3.354278 2.058545 35 H 4.442127 4.962473 6.901500 2.519174 5.198594 36 H 4.846534 3.917984 5.432954 3.122843 5.125807 37 H 3.965148 4.653500 7.072330 3.840564 5.918630 38 H 5.098162 4.559240 6.329873 0.973975 2.528509 39 H 6.396868 4.495147 4.500408 2.338420 3.880190 40 H 6.952786 2.578873 2.611364 5.840517 5.016243 41 H 8.319083 5.198109 2.599157 4.765992 5.402230 42 H 5.636791 2.990625 5.760679 4.855302 2.130734 43 H 2.444027 6.817376 11.098107 6.060512 6.588798 44 H 7.884885 6.059222 6.604781 4.669154 3.130835 45 H 4.405428 8.662061 12.625275 6.919267 7.888375 46 H 4.927606 7.578855 10.211583 4.179178 6.524326 47 H 6.756441 10.859640 14.509745 8.451436 9.721345 48 H 7.127399 10.037098 12.483142 6.418963 8.668476 6 7 8 9 10 6 N 0.000000 7 N 5.281837 0.000000 8 N 7.123626 2.269374 0.000000 9 N 7.620403 11.148804 13.292131 0.000000 10 C 3.259166 2.981869 4.402337 10.470671 0.000000 11 C 2.489785 4.477528 5.835955 10.057921 1.558294 12 C 3.659947 2.431540 3.608372 10.605837 1.545999 13 C 4.680329 3.328748 4.134555 11.885779 1.529509 14 C 2.976476 5.407152 6.876434 10.042558 2.541767 15 C 1.301291 4.945037 6.489878 8.878567 2.539430 16 C 5.548572 4.138373 4.253056 12.993418 2.566595 17 C 5.484093 3.631049 4.467596 12.256569 2.548474 18 C 1.377935 6.116898 7.904875 6.863498 4.428011 19 C 6.872885 5.024720 4.696075 14.280174 3.858789 20 C 6.819273 4.603296 4.892101 13.600014 3.841542 21 C 6.175845 2.211259 1.325280 12.731247 3.512917 22 C 2.318807 6.444814 7.935830 7.765221 4.747836 23 C 7.395683 5.194947 4.979871 14.531087 4.325238 24 C 2.452589 6.937151 8.888701 5.399724 5.566852 25 C 6.593351 1.327941 1.355612 12.340832 4.068919 26 C 3.742588 7.995693 9.862385 4.835581 6.806981 27 C 2.837170 6.980418 9.103020 4.836116 5.720661 28 C 4.878959 8.940158 10.898004 3.515342 7.934955 29 C 4.221680 8.040868 10.213165 3.514651 7.021088 30 C 5.078939 8.968034 11.067219 2.592875 8.036571 31 C 6.469144 10.141203 12.270710 1.169459 9.362328 32 H 3.324344 4.945941 5.916778 10.938127 2.137609 33 H 3.110518 2.718627 4.223438 9.653345 2.161683 34 H 4.064614 3.309015 3.924238 11.197924 2.202372 35 H 2.751559 5.345390 7.080453 9.271871 2.816167 36 H 4.023485 5.499293 6.754314 11.014265 2.759546 37 H 3.183883 6.416814 7.837744 10.016887 3.494605 38 H 3.847875 2.036848 4.123855 9.899587 1.933667 39 H 5.242335 3.560179 4.832848 11.546660 2.715847 40 H 7.614628 5.835354 5.195030 15.125443 4.720079 41 H 7.550460 5.201458 5.516994 13.995898 4.713406 42 H 6.478832 3.238610 2.155983 13.283093 3.897696 43 H 3.361848 7.264607 8.657272 7.724532 5.755565 44 H 7.321433 2.102266 2.148444 12.601783 4.909996 45 H 4.100890 8.246564 9.945875 5.638858 7.038924 46 H 2.460554 6.378737 8.540777 5.654808 5.005799 47 H 5.844778 9.813127 11.704070 3.497258 8.886349 48 H 4.853571 8.320112 10.552540 3.495725 7.398324 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047886 0.000000 15 C 1.501426 2.899790 3.863364 2.487631 0.000000 16 C 3.175798 3.077139 1.395127 3.822407 4.502622 17 C 3.561175 3.648073 1.396619 3.590787 4.895071 18 C 3.667798 4.463747 5.896514 4.266587 2.218629 19 C 4.456038 4.380444 2.452246 4.842988 5.841966 20 C 4.740860 4.805718 2.441078 4.652642 6.155175 21 C 4.798526 2.532145 3.406077 5.983122 5.409421 22 C 3.907416 4.484310 6.149888 4.791912 2.435368 23 C 5.077641 5.074433 2.795798 5.164983 6.527976 24 C 4.932263 5.639578 7.049591 5.295269 3.579944 25 C 5.598114 3.472711 4.017615 6.504625 6.180256 26 C 6.159967 6.686676 8.310121 6.611293 4.721901 27 C 5.226541 6.042638 7.130989 5.283544 4.131420 28 C 7.355512 7.864157 9.434606 7.671558 5.972226 29 C 6.590227 7.322465 8.409748 6.556360 5.515669 30 C 7.549008 8.152067 9.487561 7.655861 6.312836 31 C 8.920468 9.489946 10.793052 8.952055 7.719151 32 H 1.095894 2.801651 2.645016 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894289 4.204529 3.054396 35 H 2.161875 4.182066 3.502973 1.090974 2.748053 36 H 2.167804 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700657 4.000047 1.092166 2.729054 38 H 3.222087 2.433552 2.692709 3.768526 3.741839 39 H 3.743121 3.894109 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630725 6.493326 41 H 5.620947 5.718602 3.426271 5.353907 7.006903 42 H 4.941142 2.866207 3.708795 6.203540 5.551294 43 H 4.942765 5.336147 7.143737 5.843074 3.495903 44 H 6.458119 4.455892 4.812767 7.234432 7.034439 45 H 6.337649 6.752559 8.532904 6.953678 4.842992 46 H 4.581351 5.543476 6.331366 4.472246 3.732725 47 H 8.292673 8.714793 10.397279 8.667364 6.866172 48 H 7.060264 7.833638 8.699377 6.854890 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656017 6.785452 0.000000 19 C 1.385030 2.785697 8.014452 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401353 4.127915 6.923516 4.113612 4.742117 22 C 6.648666 7.239594 1.376698 8.009931 8.519022 23 C 2.366313 2.385840 8.640816 1.387369 1.386608 24 C 7.941045 7.779463 1.463898 9.287154 9.147580 25 C 4.566201 4.128953 7.413983 5.155736 4.760371 26 C 9.123561 9.107738 2.503405 10.489830 10.477927 27 C 8.195540 7.622830 2.482200 9.482270 8.981271 28 C 10.335557 10.121416 3.772486 11.691090 11.500314 29 C 9.522870 8.802420 3.759234 10.792266 10.148685 30 C 10.524074 9.993136 4.270644 11.837825 11.359535 31 C 11.873216 11.218162 5.694047 13.171558 12.572852 32 H 2.771975 3.860076 4.307505 4.003367 4.834074 33 H 4.134271 4.467026 3.698072 5.457753 5.719119 34 H 2.952489 4.199795 4.724648 4.237562 5.202147 35 H 4.539358 3.777875 4.083895 5.555855 4.933740 36 H 3.349697 2.966038 5.334029 4.133220 3.812906 37 H 4.556414 4.597006 4.285220 5.520689 5.550459 38 H 3.973919 2.854276 4.934476 5.021094 4.166344 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680025 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307294 4.621232 7.160105 3.950646 5.121864 43 H 7.561719 8.271441 2.221415 8.914802 9.539526 44 H 5.447487 4.658549 8.147608 5.912380 5.173675 45 H 9.206791 9.460041 2.733649 10.582458 10.810952 46 H 7.468709 6.705635 2.674490 8.703318 8.042699 47 H 11.247786 11.132234 4.647639 12.615163 12.512766 48 H 9.894478 8.925781 4.628871 11.104674 10.231612 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713149 8.830170 0.000000 24 C 8.026593 2.531918 9.800240 0.000000 25 C 2.087875 7.663845 5.218618 8.240851 0.000000 26 C 8.986526 3.010136 11.079747 1.404559 9.261215 27 C 8.379136 3.777843 9.802795 1.404032 8.284834 28 C 10.111623 4.392846 12.196990 2.426376 10.191831 29 C 9.573989 4.954290 11.044418 2.426678 9.309559 30 C 10.387369 5.210117 12.189876 2.806850 10.221491 31 C 11.660999 6.609104 13.463823 4.230265 11.360622 32 H 4.769386 4.220786 4.864375 5.680622 5.927662 33 H 3.261606 3.776654 6.106608 4.770187 3.893247 34 H 2.650192 4.433250 5.189383 6.035033 4.135252 35 H 6.311147 4.898831 5.690182 4.866033 6.504190 36 H 5.949921 5.809744 4.299432 6.363402 6.446793 37 H 6.865391 4.714488 5.933713 5.295846 7.529689 38 H 3.740335 5.586772 5.064182 5.679999 3.226884 39 H 4.612228 7.203451 3.373450 7.386032 4.188987 40 H 4.580891 8.529220 2.162871 10.014056 5.866163 41 H 5.566476 9.384010 2.144896 9.807551 5.255285 42 H 1.081392 6.871795 4.810556 8.371945 3.148959 43 H 7.543913 1.080710 9.798237 2.938109 8.440324 44 H 3.132419 8.506096 5.763707 8.848838 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476085 46 H 7.860278 4.051100 8.925168 2.148091 7.682215 47 H 10.907127 5.049339 13.172446 3.409734 11.037112 48 H 10.010286 5.899638 11.225778 3.410383 9.555884 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801662 6.138718 8.069424 7.517057 8.391005 33 H 5.746231 5.232915 6.893490 6.470535 7.216628 34 H 6.978740 6.630198 8.243279 7.949871 8.682463 35 H 6.243820 4.595713 7.172039 5.786745 6.984209 36 H 7.691897 6.284347 8.739060 7.523700 8.673372 37 H 6.527511 5.375449 7.590398 6.621033 7.638774 38 H 6.927912 5.493315 7.831221 6.589758 7.690645 39 H 8.742519 7.056201 9.650285 8.145988 9.392189 40 H 11.160578 10.311506 12.408544 11.647648 12.640889 41 H 11.164991 9.507454 12.113428 10.597357 11.862705 42 H 9.275028 8.864421 10.475321 10.112703 10.866495 43 H 2.893657 4.318055 4.226684 5.310434 5.280660 44 H 9.868453 8.761769 10.700649 9.684674 10.623032 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786396 0.000000 33 H 8.542898 3.312229 0.000000 34 H 10.058482 2.565104 1.776635 0.000000 35 H 8.217835 3.060441 4.286115 4.714887 0.000000 36 H 9.943153 2.496474 4.740447 4.513672 1.773203 37 H 8.929672 2.487162 4.911738 4.842335 1.770642 38 H 8.877667 4.030776 2.560994 3.493460 3.464487 39 H 10.550662 4.310620 4.500695 4.652962 3.455208 40 H 14.000040 4.536776 6.138610 4.708169 6.439264 41 H 13.013254 5.809564 6.567533 6.204946 5.485716 42 H 12.184114 4.674069 3.656311 2.544772 6.692807 43 H 6.608129 5.157157 4.584697 5.188151 5.963966 44 H 11.679555 6.869984 4.781295 5.187250 7.118225 45 H 4.580052 6.829907 5.822408 6.886257 6.743323 46 H 4.593947 5.574522 4.861647 6.218375 3.671032 47 H 2.674326 8.946702 7.719849 9.030237 8.213128 48 H 2.673213 8.048688 7.041200 8.551417 5.968598 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968076 4.804785 0.000000 39 H 3.116936 4.647603 2.381578 0.000000 40 H 4.947237 6.184765 5.997769 4.953095 0.000000 41 H 4.479451 6.245563 4.718335 2.499415 4.300262 42 H 6.157944 6.977196 4.550683 5.269998 4.180364 43 H 6.856123 5.696425 6.559561 8.254946 9.368408 44 H 7.139456 8.291782 3.748841 4.557409 6.651514 45 H 8.034284 6.818255 7.356721 9.205904 11.167297 46 H 5.409363 4.673350 4.710932 6.088198 9.580723 47 H 9.744485 8.545452 8.813022 10.686979 13.296082 48 H 7.740091 6.971250 6.776914 8.169656 12.013949 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423338 7.520673 0.000000 44 H 5.466322 4.165387 9.284471 0.000000 45 H 11.572422 9.170737 2.215659 10.156772 0.000000 46 H 8.519708 8.394393 4.799359 8.135857 4.297713 47 H 13.148646 11.230413 4.669997 11.550432 2.454574 48 H 10.575235 10.625084 6.335721 9.833277 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935828 0.0605730 0.0594234 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 3101.9886733731 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2976 295. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3298 554. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000354 -0.000004303 -0.000001942 2 9 -0.000000250 -0.000003060 -0.000002147 3 9 0.000000334 0.000002016 -0.000002551 4 8 0.000000185 0.000001829 0.000000675 5 7 -0.000000241 -0.000001646 0.000003172 6 7 -0.000000019 -0.000000281 -0.000001170 7 7 -0.000000225 0.000000221 0.000004338 8 7 -0.000000279 -0.000001640 0.000005087 9 7 0.000000276 0.000003309 0.000002548 10 6 0.000000057 0.000000045 -0.000000244 11 6 0.000000017 -0.000000456 -0.000002375 12 6 -0.000000264 -0.000001836 0.000001319 13 6 0.000000016 0.000000553 -0.000001013 14 6 0.000000290 0.000001482 -0.000003913 15 6 0.000000032 -0.000001301 -0.000002015 16 6 -0.000000050 -0.000001021 -0.000001721 17 6 0.000000271 0.000002666 -0.000000651 18 6 -0.000000130 -0.000001624 -0.000000799 19 6 0.000000091 -0.000000542 -0.000002334 20 6 0.000000363 0.000003180 -0.000001165 21 6 -0.000000366 -0.000002733 0.000003465 22 6 -0.000000341 -0.000003648 -0.000001209 23 6 0.000000181 0.000001564 -0.000002111 24 6 -0.000000019 -0.000000545 -0.000000071 25 6 -0.000000236 0.000000140 0.000005532 26 6 -0.000000152 -0.000001744 0.000000323 27 6 0.000000176 0.000001737 0.000000096 28 6 -0.000000131 -0.000000802 0.000001005 29 6 0.000000305 0.000002730 0.000000976 30 6 0.000000160 0.000001472 0.000001196 31 6 -0.000000009 0.000002503 0.000002140 32 1 -0.000000066 -0.000001758 -0.000003284 33 1 -0.000000291 -0.000001983 0.000002006 34 1 -0.000000368 -0.000003449 0.000000486 35 1 0.000000397 0.000002802 -0.000003036 36 1 0.000000379 0.000002145 -0.000004262 37 1 0.000000319 0.000001092 -0.000005375 38 1 0.000000157 0.000001974 0.000002192 39 1 0.000000409 0.000003892 0.000000036 40 1 -0.000000077 -0.000001827 -0.000003023 41 1 0.000000506 0.000004808 -0.000000967 42 1 -0.000000517 -0.000004062 0.000002600 43 1 -0.000000452 -0.000005045 -0.000001063 44 1 -0.000000128 0.000001263 0.000006807 45 1 -0.000000380 -0.000003534 0.000000125 46 1 0.000000265 0.000002703 -0.000000118 47 1 -0.000000240 -0.000001774 0.000001340 48 1 0.000000400 0.000004488 0.000001093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006807 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000028 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 20 21 25 DE= 3.55D-11 DEPred=-2.70D-12 R=-1.31D+01 Trust test=-1.31D+01 RLast= 2.81D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00133 0.00234 0.00291 0.00452 0.00536 Eigenvalues --- 0.00735 0.00979 0.01374 0.01433 0.01537 Eigenvalues --- 0.01581 0.01804 0.01897 0.02029 0.02042 Eigenvalues --- 0.02110 0.02120 0.02129 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02260 0.02271 0.02363 Eigenvalues --- 0.02463 0.02465 0.02730 0.02926 0.04007 Eigenvalues --- 0.04819 0.04954 0.05097 0.05482 0.05629 Eigenvalues --- 0.05675 0.05850 0.06481 0.06613 0.07067 Eigenvalues --- 0.07815 0.08031 0.08327 0.09255 0.12627 Eigenvalues --- 0.14413 0.15013 0.15724 0.15989 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16010 Eigenvalues --- 0.16029 0.16038 0.16133 0.16416 0.17182 Eigenvalues --- 0.17677 0.19324 0.19523 0.20317 0.21949 Eigenvalues --- 0.22453 0.22726 0.23217 0.23728 0.23912 Eigenvalues --- 0.24202 0.24466 0.24803 0.24936 0.24969 Eigenvalues --- 0.25062 0.25351 0.25976 0.26222 0.27120 Eigenvalues --- 0.27758 0.28708 0.29533 0.30574 0.32068 Eigenvalues --- 0.32546 0.33300 0.33404 0.33994 0.34381 Eigenvalues --- 0.34472 0.34525 0.34629 0.34979 0.35264 Eigenvalues --- 0.35347 0.35377 0.35415 0.35531 0.35603 Eigenvalues --- 0.35668 0.35826 0.35898 0.36263 0.36427 Eigenvalues --- 0.37204 0.40577 0.41481 0.41992 0.42184 Eigenvalues --- 0.42575 0.43022 0.44818 0.45094 0.46113 Eigenvalues --- 0.46503 0.46708 0.47061 0.47343 0.47568 Eigenvalues --- 0.47878 0.48311 0.48660 0.50490 0.51651 Eigenvalues --- 0.52103 0.53041 0.54526 0.55159 0.59220 Eigenvalues --- 0.62764 0.62931 1.21903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.02361759D-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= 1.32728260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000346 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 -0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 -0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 -0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 -0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 -0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 -0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A64 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 0.00000 0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 -0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09707 -0.00000 0.00000 0.00000 0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D2 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00650 D4 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 0.00000 0.00000 0.00000 0.00000 0.01596 D10 -1.03730 0.00000 0.00000 0.00000 0.00000 -1.03730 D11 1.04810 0.00000 0.00000 0.00000 0.00000 1.04811 D12 3.10288 0.00000 0.00000 0.00000 0.00000 3.10288 D13 1.91545 0.00000 0.00000 0.00000 0.00000 1.91545 D14 -2.28233 0.00000 0.00000 0.00000 0.00000 -2.28233 D15 -0.22756 0.00000 0.00000 0.00000 0.00000 -0.22756 D16 -0.02274 -0.00000 0.00000 -0.00000 -0.00000 -0.02275 D17 3.12887 0.00000 0.00000 -0.00000 -0.00000 3.12887 D18 -2.99062 -0.00000 0.00000 -0.00000 -0.00000 -2.99062 D19 0.16100 -0.00000 0.00000 -0.00000 -0.00000 0.16100 D20 -0.00703 -0.00000 0.00000 -0.00000 -0.00000 -0.00703 D21 3.13011 -0.00000 0.00000 0.00000 0.00000 3.13011 D22 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D23 3.13953 -0.00000 0.00000 0.00000 0.00000 3.13953 D24 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D25 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D26 0.01830 0.00000 0.00000 0.00000 0.00000 0.01830 D27 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D30 -0.94972 -0.00000 0.00000 -0.00000 -0.00000 -0.94972 D31 1.21961 -0.00000 0.00000 -0.00000 -0.00000 1.21961 D32 -3.01817 -0.00000 0.00000 -0.00000 -0.00000 -3.01817 D33 -3.00912 0.00000 0.00000 -0.00000 -0.00000 -3.00912 D34 -0.83979 -0.00000 0.00000 -0.00000 -0.00000 -0.83979 D35 1.20561 0.00000 0.00000 -0.00000 -0.00000 1.20561 D36 1.14681 0.00000 0.00000 -0.00000 -0.00000 1.14681 D37 -2.96705 -0.00000 0.00000 -0.00000 -0.00000 -2.96705 D38 -0.92165 0.00000 0.00000 -0.00000 -0.00000 -0.92165 D39 1.28156 0.00000 0.00000 -0.00000 -0.00000 1.28156 D40 -0.80507 0.00000 0.00000 -0.00000 -0.00000 -0.80507 D41 -2.90661 0.00000 0.00000 -0.00000 -0.00000 -2.90662 D42 -2.96334 -0.00000 0.00000 -0.00000 -0.00000 -2.96334 D43 1.23322 -0.00000 0.00000 -0.00000 -0.00000 1.23322 D44 -0.86833 -0.00000 0.00000 -0.00000 -0.00000 -0.86833 D45 -0.84411 -0.00000 0.00000 -0.00000 -0.00000 -0.84411 D46 -2.93074 -0.00000 0.00000 -0.00000 -0.00000 -2.93074 D47 1.25090 -0.00000 0.00000 -0.00000 -0.00000 1.25090 D48 -3.05468 -0.00000 0.00000 -0.00000 -0.00000 -3.05468 D49 0.07600 -0.00000 0.00000 -0.00000 -0.00000 0.07600 D50 1.17417 0.00000 0.00000 -0.00000 -0.00000 1.17417 D51 -1.97833 0.00000 0.00000 -0.00000 -0.00000 -1.97833 D52 -0.94943 -0.00000 0.00000 -0.00000 -0.00000 -0.94943 D53 2.18125 -0.00000 0.00000 -0.00000 -0.00000 2.18125 D54 1.11721 0.00000 0.00000 -0.00000 -0.00000 1.11721 D55 -0.98144 0.00000 0.00000 -0.00000 -0.00000 -0.98144 D56 -3.07449 0.00000 0.00000 -0.00000 -0.00000 -3.07450 D57 -1.06792 -0.00000 0.00000 -0.00000 -0.00000 -1.06793 D58 3.11661 -0.00000 0.00000 -0.00000 -0.00000 3.11661 D59 1.02356 -0.00000 0.00000 -0.00000 -0.00000 1.02356 D60 -3.13214 -0.00000 0.00000 -0.00000 -0.00000 -3.13215 D61 1.05239 -0.00000 0.00000 -0.00000 -0.00000 1.05239 D62 -1.04066 -0.00000 0.00000 -0.00000 -0.00000 -1.04067 D63 1.78049 0.00000 0.00000 -0.00000 -0.00000 1.78049 D64 -1.35635 -0.00000 0.00000 -0.00000 -0.00000 -1.35635 D65 -2.32870 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0.00000 -0.00000 -0.00000 3.13655 D84 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D85 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D86 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D87 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13590 -0.00000 0.00000 -0.00000 -0.00000 3.13589 D90 -0.00609 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D91 -0.01012 -0.00000 0.00000 -0.00000 -0.00000 -0.01012 D92 3.13108 0.00000 0.00000 -0.00000 -0.00000 3.13108 D93 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D94 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D102 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D112 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.056205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457138 2.590298 2 9 0 -3.561217 -1.044530 1.720200 3 9 0 -6.948470 -0.992499 -1.519583 4 8 0 -0.807965 0.396973 -1.196146 5 7 0 -2.255494 1.996878 0.865944 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029988 2.790301 -0.216734 8 7 0 -3.936925 3.410368 0.845887 9 7 0 8.793496 0.589433 -1.734731 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842413 -1.501574 0.249885 12 6 0 -1.426836 0.829495 1.088576 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759861 -2.411123 -0.971223 15 6 0 0.517001 -1.309902 0.857777 16 6 0 -3.939267 -0.822873 0.435771 17 6 0 -3.439742 -0.164645 -1.786895 18 6 0 2.689728 -0.895496 1.030518 19 6 0 -5.271989 -1.033542 0.123078 20 6 0 -4.766596 -0.363463 -2.154537 21 6 0 -3.398350 2.372218 1.469224 22 6 0 2.417463 -1.094125 2.365326 23 6 0 -5.661036 -0.795930 -1.187257 24 6 0 3.997931 -0.576518 0.456188 25 6 0 -3.067694 3.617780 -0.173477 26 6 0 5.138159 -0.428334 1.262853 27 6 0 4.130928 -0.412512 -0.931875 28 6 0 6.369391 -0.129021 0.707638 29 6 0 5.357836 -0.113184 -1.499508 30 6 0 6.490290 0.031075 -0.682840 31 6 0 7.754765 0.337882 -1.259974 32 1 0 -1.481429 -1.970428 1.006732 33 1 0 -0.386715 1.149851 1.197306 34 1 0 -1.753138 0.369438 2.022095 35 1 0 -0.119316 -1.965829 -1.733875 36 1 0 -1.751783 -2.572785 -1.400850 37 1 0 -0.343384 -3.382359 -0.695410 38 1 0 -1.066911 1.333377 -1.264876 39 1 0 -2.718393 0.168882 -2.525225 40 1 0 -5.976046 -1.367660 0.874758 41 1 0 -5.107012 -0.188743 -3.168408 42 1 0 -3.781565 1.871232 2.347614 43 1 0 3.091539 -1.057686 3.209262 44 1 0 -3.188792 4.403062 -0.906446 45 1 0 5.064399 -0.547712 2.339266 46 1 0 3.252310 -0.524455 -1.557672 47 1 0 7.243063 -0.017196 1.340813 48 1 0 5.449590 0.010678 -2.573432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498565 4.261854 6.304050 0.000000 5 N 4.899380 3.418308 6.054018 2.984501 0.000000 6 N 2.573582 5.381995 8.719533 3.123796 4.943789 7 N 5.806098 4.560955 6.340226 2.860175 1.361090 8 N 6.986253 4.555402 5.835245 4.800086 2.196716 9 N 9.349465 12.932337 15.822715 9.618481 11.437858 10 C 3.770002 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377625 2.386770 3.823021 12 C 3.503036 2.909726 6.372645 2.406247 1.448801 13 C 4.964207 2.371855 4.139876 2.421610 2.835635 14 C 3.988493 4.118121 6.372760 2.817500 5.004255 15 C 1.755828 4.176848 7.841291 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203070 3.617826 3.614965 2.755113 3.621074 18 C 2.543161 6.290643 9.970321 4.343083 5.731330 19 C 6.531898 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143373 4.582592 21 C 5.763890 3.429822 5.732159 4.209024 1.345714 22 C 1.710460 6.013590 10.140194 5.030988 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859334 24 C 3.975739 7.678378 11.131056 5.174411 6.774629 25 C 6.932063 5.056353 6.174714 4.065196 2.089829 26 C 4.688126 8.733156 12.415588 6.487234 7.791361 27 C 4.985196 8.161008 11.110124 5.011763 7.058590 28 C 6.063033 10.023992 13.530392 7.444159 8.884433 29 C 6.297778 9.528034 12.337697 6.194303 8.246849 30 C 6.763945 10.390588 13.503633 7.325427 9.096804 31 C 8.182724 11.783206 14.765582 8.563171 10.367115 32 H 2.792925 2.385758 6.101406 3.303152 4.044566 33 H 3.170879 3.894379 7.418071 2.544187 2.078363 34 H 3.159274 2.315081 6.433493 3.354278 2.058545 35 H 4.442129 4.962470 6.901496 2.519172 5.198593 36 H 4.846534 3.917980 5.432952 3.122845 5.125808 37 H 3.965149 4.653500 7.072330 3.840563 5.918630 38 H 5.098161 4.559241 6.329875 0.973975 2.528509 39 H 6.396868 4.495147 4.500408 2.338421 3.880189 40 H 6.952788 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765993 5.402230 42 H 5.636793 2.990630 5.760682 4.855303 2.130734 43 H 2.444027 6.817378 11.098108 6.060510 6.588798 44 H 7.884885 6.059226 6.604786 4.669155 3.130835 45 H 4.405428 8.662062 12.625275 6.919265 7.888374 46 H 4.927606 7.578857 10.211583 4.179182 6.524334 47 H 6.756441 10.859642 14.509745 8.451434 9.721346 48 H 7.127399 10.037100 12.483142 6.418966 8.668484 6 7 8 9 10 6 N 0.000000 7 N 5.281839 0.000000 8 N 7.123629 2.269373 0.000000 9 N 7.620403 11.148809 13.292136 0.000000 10 C 3.259167 2.981869 4.402339 10.470672 0.000000 11 C 2.489785 4.477528 5.835956 10.057920 1.558294 12 C 3.659950 2.431540 3.608372 10.605842 1.545999 13 C 4.680329 3.328748 4.134559 11.885780 1.529509 14 C 2.976475 5.407151 6.876435 10.042556 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548573 4.138374 4.253061 12.993419 2.566595 17 C 5.484093 3.631049 4.467599 12.256569 2.548475 18 C 1.377935 6.116899 7.904877 6.863498 4.428012 19 C 6.872885 5.024721 4.696081 14.280174 3.858789 20 C 6.819273 4.603296 4.892105 13.600013 3.841542 21 C 6.175848 2.211259 1.325280 12.731252 3.512917 22 C 2.318807 6.444814 7.935830 7.765220 4.747836 23 C 7.395683 5.194948 4.979877 14.531086 4.325238 24 C 2.452588 6.937154 8.888704 5.399724 5.566854 25 C 6.593353 1.327941 1.355612 12.340836 4.068920 26 C 3.742588 7.995694 9.862385 4.835581 6.806982 27 C 2.837170 6.980424 9.103026 4.836116 5.720664 28 C 4.878959 8.940160 10.898005 3.515343 7.934955 29 C 4.221679 8.040875 10.213171 3.514650 7.021091 30 C 5.078938 8.968038 11.067223 2.592875 8.036572 31 C 6.469144 10.141207 12.270714 1.169459 9.362330 32 H 3.324343 4.945941 5.916780 10.938126 2.137609 33 H 3.110522 2.718627 4.223437 9.653351 2.161683 34 H 4.064618 3.309015 3.924238 11.197929 2.202371 35 H 2.751560 5.345387 7.080452 9.271870 2.816165 36 H 4.023484 5.499293 6.754316 11.014264 2.759546 37 H 3.183879 6.416813 7.837746 10.016881 3.494605 38 H 3.847875 2.036847 4.123856 9.899588 1.933668 39 H 5.242335 3.560178 4.832850 11.546660 2.715847 40 H 7.614629 5.835356 5.195036 15.125443 4.720079 41 H 7.550460 5.201458 5.516998 13.995896 4.713407 42 H 6.478835 3.238610 2.155982 13.283099 3.897697 43 H 3.361847 7.264605 8.657271 7.724531 5.755565 44 H 7.321435 2.102267 2.148445 12.601787 4.909997 45 H 4.100890 8.246562 9.945874 5.638858 7.038923 46 H 2.460554 6.378745 8.540785 5.654807 5.005803 47 H 5.844778 9.813127 11.704070 3.497258 8.886349 48 H 4.853571 8.320120 10.552548 3.495725 7.398328 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899791 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502622 17 C 3.561175 3.648073 1.396619 3.590786 4.895071 18 C 3.667798 4.463750 5.896514 4.266586 2.218629 19 C 4.456038 4.380445 2.452246 4.842986 5.841966 20 C 4.740860 4.805718 2.441078 4.652641 6.155175 21 C 4.798527 2.532145 3.406080 5.983122 5.409422 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164981 6.527976 24 C 4.932263 5.639582 7.049592 5.295268 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180256 26 C 6.159967 6.686678 8.310121 6.611293 4.721901 27 C 5.226541 6.042643 7.130990 5.283542 4.131420 28 C 7.355512 7.864160 9.434607 7.671558 5.972226 29 C 6.590226 7.322471 8.409749 6.556357 5.515669 30 C 7.549008 8.152071 9.487562 7.655859 6.312835 31 C 8.920467 9.489950 10.793053 8.952054 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894289 4.204529 3.054398 35 H 2.161875 4.182066 3.502970 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000046 1.092166 2.729053 38 H 3.222087 2.433552 2.692710 3.768526 3.741838 39 H 3.743121 3.894109 2.131559 3.592658 4.909102 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620947 5.718602 3.426271 5.353906 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551297 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752559 8.532903 6.953678 4.842991 46 H 4.581351 5.543484 6.331368 4.472243 3.732725 47 H 8.292673 8.714795 10.397279 8.667363 6.866172 48 H 7.060263 7.833645 8.699379 6.854887 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785452 0.000000 19 C 1.385030 2.785697 8.014452 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401357 4.127917 6.923519 4.113616 4.742119 22 C 6.648667 7.239594 1.376698 8.009932 8.519022 23 C 2.366313 2.385840 8.640816 1.387369 1.386608 24 C 7.941046 7.779463 1.463898 9.287155 9.147580 25 C 4.566205 4.128956 7.413985 5.155740 4.760374 26 C 9.123562 9.107737 2.503404 10.489831 10.477926 27 C 8.195541 7.622830 2.482200 9.482270 8.981272 28 C 10.335558 10.121415 3.772486 11.691090 11.500313 29 C 9.522871 8.802421 3.759234 10.792266 10.148686 30 C 10.524075 9.993136 4.270643 11.837825 11.359534 31 C 11.873217 11.218162 5.694047 13.171558 12.572852 32 H 2.771975 3.860077 4.307505 4.003367 4.834075 33 H 4.134272 4.467027 3.698076 5.457754 5.719120 34 H 2.952489 4.199795 4.724652 4.237562 5.202146 35 H 4.539354 3.777871 4.083896 5.555851 4.933736 36 H 3.349694 2.966037 5.334029 4.133217 3.812905 37 H 4.556413 4.597005 4.285217 5.520689 5.550458 38 H 3.973920 2.854278 4.934475 5.021096 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680026 1.082753 3.412889 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307298 4.621234 7.160109 3.950650 5.121866 43 H 7.561720 8.271441 2.221415 8.914803 9.539526 44 H 5.447491 4.658552 8.147609 5.912385 5.173679 45 H 9.206791 9.460040 2.733649 10.582459 10.810951 46 H 7.468711 6.705637 2.674490 8.703319 8.042699 47 H 11.247787 11.132233 4.647639 12.615164 12.512765 48 H 9.894480 8.925783 4.628870 11.104675 10.231613 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713152 8.830170 0.000000 24 C 8.026597 2.531918 9.800240 0.000000 25 C 2.087876 7.663845 5.218622 8.240854 0.000000 26 C 8.986527 3.010136 11.079747 1.404559 9.261215 27 C 8.379142 3.777843 9.802795 1.404032 8.284840 28 C 10.111625 4.392845 12.196990 2.426376 10.191832 29 C 9.573995 4.954290 11.044418 2.426678 9.309565 30 C 10.387373 5.210117 12.189876 2.806850 10.221495 31 C 11.661004 6.609103 13.463823 4.230265 11.360626 32 H 4.769388 4.220787 4.864375 5.680622 5.927664 33 H 3.261605 3.776654 6.106609 4.770191 3.893247 34 H 2.650192 4.433253 5.189383 6.035038 4.135253 35 H 6.311146 4.898833 5.690178 4.866033 6.504189 36 H 5.949922 5.809744 4.299430 6.363402 6.446795 37 H 6.865392 4.714488 5.933713 5.295842 7.529689 38 H 3.740335 5.586769 5.064184 5.679998 3.226884 39 H 4.612229 7.203450 3.373450 7.386031 4.188989 40 H 4.580895 8.529221 2.162871 10.014057 5.866168 41 H 5.566478 9.384010 2.144896 9.807551 5.255288 42 H 1.081392 6.871797 4.810559 8.371949 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440323 44 H 3.132419 8.506095 5.763711 8.848840 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476082 46 H 7.860286 4.051100 8.925169 2.148091 7.682223 47 H 10.907129 5.049339 13.172446 3.409733 11.037111 48 H 10.010294 5.899637 11.225778 3.410383 9.555893 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746233 5.232923 6.893493 6.470543 7.216633 34 H 6.978743 6.630204 8.243283 7.949877 8.682468 35 H 6.243822 4.595712 7.172040 5.786744 6.984209 36 H 7.691897 6.284346 8.739059 7.523699 8.673372 37 H 6.527509 5.375442 7.590395 6.621026 7.638769 38 H 6.927909 5.493318 7.831219 6.589761 7.690646 39 H 8.742518 7.056202 9.650283 8.145989 9.392189 40 H 11.160579 10.311506 12.408544 11.647649 12.640890 41 H 11.164990 9.507454 12.113427 10.597357 11.862705 42 H 9.275031 8.864428 10.475325 10.112710 10.866500 43 H 2.893656 4.318055 4.226683 5.310433 5.280660 44 H 9.868452 8.761774 10.700649 9.684681 10.623035 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542904 3.312229 0.000000 34 H 10.058488 2.565104 1.776635 0.000000 35 H 8.217835 3.060441 4.286115 4.714886 0.000000 36 H 9.943152 2.496473 4.740448 4.513671 1.773203 37 H 8.929667 2.487163 4.911738 4.842336 1.770642 38 H 8.877668 4.030776 2.560993 3.493459 3.464485 39 H 10.550662 4.310620 4.500695 4.652962 3.455204 40 H 14.000040 4.536775 6.138610 4.708169 6.439260 41 H 13.013253 5.809565 6.567533 6.204946 5.485712 42 H 12.184119 4.674071 3.656311 2.544772 6.692807 43 H 6.608128 5.157157 4.584696 5.188154 5.963968 44 H 11.679559 6.869986 4.781296 5.187251 7.118223 45 H 4.580052 6.829907 5.822408 6.886259 6.743325 46 H 4.593947 5.574521 4.861657 6.218382 3.671030 47 H 2.674326 8.946702 7.719851 9.030241 8.213129 48 H 2.673213 8.048688 7.041209 8.551424 5.968596 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968078 4.804784 0.000000 39 H 3.116937 4.647602 2.381580 0.000000 40 H 4.947234 6.184765 5.997770 4.953095 0.000000 41 H 4.479451 6.245562 4.718337 2.499416 4.300262 42 H 6.157945 6.977198 4.550683 5.269999 4.180368 43 H 6.856123 5.696425 6.559557 8.254945 9.368409 44 H 7.139459 8.291782 3.748842 4.557411 6.651520 45 H 8.034284 6.818255 7.356717 9.205902 11.167297 46 H 5.409361 4.673342 4.710938 6.088199 9.580724 47 H 9.744485 8.545449 8.813020 10.686977 13.296082 48 H 7.740090 6.971242 6.776919 8.169657 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423338 7.520675 0.000000 44 H 5.466326 4.165387 9.284469 0.000000 45 H 11.572421 9.170738 2.215659 10.156769 0.000000 46 H 8.519708 8.394401 4.799359 8.135865 4.297713 47 H 13.148644 11.230415 4.669997 11.550430 2.454574 48 H 10.575235 10.625092 6.335721 9.833286 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935826 0.0605729 0.0594234 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 3101.9884081658 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.chk" B after Tr= 0.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1627 1463. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1350 250. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000385 -0.000004104 -0.000002007 2 9 -0.000000234 -0.000003048 -0.000002123 3 9 0.000000350 0.000002022 -0.000002546 4 8 0.000000093 0.000001827 0.000000698 5 7 -0.000000345 -0.000001640 0.000002957 6 7 0.000000038 -0.000000245 -0.000001214 7 7 -0.000000011 0.000000271 0.000004380 8 7 -0.000000395 -0.000001684 0.000005088 9 7 0.000000260 0.000003360 0.000002592 10 6 0.000000119 0.000000046 -0.000000309 11 6 0.000000001 -0.000000486 -0.000002351 12 6 -0.000000301 -0.000001862 0.000001257 13 6 0.000000068 0.000000589 -0.000000979 14 6 0.000000297 0.000001459 -0.000003920 15 6 -0.000000076 -0.000001458 -0.000001905 16 6 -0.000000058 -0.000000986 -0.000001735 17 6 0.000000289 0.000002677 -0.000000639 18 6 -0.000000163 -0.000001489 -0.000000816 19 6 0.000000105 -0.000000550 -0.000002321 20 6 0.000000376 0.000003186 -0.000001176 21 6 -0.000000387 -0.000002565 0.000003546 22 6 -0.000000293 -0.000003819 -0.000001213 23 6 0.000000156 0.000001546 -0.000002109 24 6 -0.000000029 -0.000000515 -0.000000069 25 6 -0.000000240 -0.000000026 0.000005642 26 6 -0.000000199 -0.000001784 0.000000349 27 6 0.000000148 0.000001729 0.000000163 28 6 -0.000000107 -0.000000801 0.000001108 29 6 0.000000204 0.000002737 0.000000850 30 6 0.000000090 0.000001499 0.000001299 31 6 0.000000208 0.000002445 0.000001962 32 1 -0.000000032 -0.000001764 -0.000003278 33 1 -0.000000256 -0.000002011 0.000002003 34 1 -0.000000378 -0.000003435 0.000000482 35 1 0.000000395 0.000002789 -0.000003026 36 1 0.000000384 0.000002137 -0.000004278 37 1 0.000000315 0.000001087 -0.000005371 38 1 0.000000123 0.000001984 0.000002188 39 1 0.000000413 0.000003914 0.000000019 40 1 -0.000000086 -0.000001826 -0.000003032 41 1 0.000000522 0.000004807 -0.000000964 42 1 -0.000000508 -0.000004059 0.000002615 43 1 -0.000000465 -0.000005077 -0.000001047 44 1 -0.000000114 0.000001226 0.000006822 45 1 -0.000000367 -0.000003528 0.000000104 46 1 0.000000281 0.000002698 -0.000000122 47 1 -0.000000221 -0.000001765 0.000001338 48 1 0.000000418 0.000004488 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006822 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000021 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 20 21 26 DE= -3.59D-11 DEPred=-1.06D-12 R= 3.40D+01 Trust test= 3.40D+01 RLast= 1.29D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00232 0.00293 0.00451 0.00541 Eigenvalues --- 0.00729 0.00980 0.01366 0.01429 0.01535 Eigenvalues --- 0.01580 0.01804 0.01897 0.02029 0.02042 Eigenvalues --- 0.02111 0.02119 0.02129 0.02150 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02260 0.02272 0.02362 Eigenvalues --- 0.02464 0.02471 0.02764 0.02909 0.04010 Eigenvalues --- 0.04836 0.04960 0.05100 0.05486 0.05629 Eigenvalues --- 0.05676 0.05850 0.06461 0.06633 0.07074 Eigenvalues --- 0.07826 0.08064 0.08284 0.09264 0.12617 Eigenvalues --- 0.14493 0.14893 0.15743 0.15992 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16008 0.16009 Eigenvalues --- 0.16037 0.16040 0.16116 0.16413 0.17188 Eigenvalues --- 0.17657 0.19303 0.19586 0.20342 0.21927 Eigenvalues --- 0.22454 0.22717 0.23229 0.23730 0.23902 Eigenvalues --- 0.24225 0.24496 0.24805 0.24939 0.24968 Eigenvalues --- 0.25070 0.25413 0.25971 0.26255 0.27086 Eigenvalues --- 0.27751 0.28722 0.29502 0.30527 0.32021 Eigenvalues --- 0.32582 0.33380 0.33578 0.34015 0.34391 Eigenvalues --- 0.34487 0.34525 0.34630 0.34980 0.35275 Eigenvalues --- 0.35349 0.35377 0.35417 0.35532 0.35611 Eigenvalues --- 0.35672 0.35829 0.35901 0.36344 0.36470 Eigenvalues --- 0.37104 0.40689 0.41485 0.42045 0.42177 Eigenvalues --- 0.42591 0.43047 0.44830 0.45071 0.46077 Eigenvalues --- 0.46501 0.46700 0.47070 0.47336 0.47547 Eigenvalues --- 0.47894 0.48351 0.48698 0.50519 0.51027 Eigenvalues --- 0.52104 0.53027 0.54534 0.55216 0.59199 Eigenvalues --- 0.62677 0.62795 1.21962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-6.84346647D-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= 1.32267985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000209 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 -0.00000 0.00000 0.00000 0.00000 1.89785 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 -0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 -0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 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2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 A66 2.01553 0.00000 0.00000 0.00000 0.00000 2.01553 A67 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-8.639369D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761175 -1.457134 2.590298 2 9 0 -3.561216 -1.044531 1.720199 3 9 0 -6.948471 -0.992498 -1.519581 4 8 0 -0.807966 0.396975 -1.196147 5 7 0 -2.255495 1.996878 0.865944 6 7 0 1.600499 -1.023719 0.196345 7 7 0 -2.029989 2.790301 -0.216734 8 7 0 -3.936927 3.410365 0.845888 9 7 0 8.793499 0.589430 -1.734729 10 6 0 -1.523646 -0.146203 -0.106729 11 6 0 -0.842413 -1.501573 0.249883 12 6 0 -1.426836 0.829495 1.088575 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759860 -2.411122 -0.971224 15 6 0 0.517002 -1.309901 0.857776 16 6 0 -3.939266 -0.822874 0.435771 17 6 0 -3.439743 -0.164643 -1.786895 18 6 0 2.689728 -0.895495 1.030518 19 6 0 -5.271989 -1.033542 0.123079 20 6 0 -4.766597 -0.363461 -2.154536 21 6 0 -3.398351 2.372217 1.469226 22 6 0 2.417462 -1.094124 2.365326 23 6 0 -5.661037 -0.795930 -1.187256 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617779 -0.173476 26 6 0 5.138159 -0.428332 1.262853 27 6 0 4.130929 -0.412514 -0.931875 28 6 0 6.369391 -0.129020 0.707639 29 6 0 5.357837 -0.113188 -1.499508 30 6 0 6.490291 0.031073 -0.682840 31 6 0 7.754766 0.337879 -1.259974 32 1 0 -1.481428 -1.970428 1.006730 33 1 0 -0.386715 1.149851 1.197305 34 1 0 -1.753138 0.369437 2.022094 35 1 0 -0.119315 -1.965828 -1.733876 36 1 0 -1.751781 -2.572785 -1.400852 37 1 0 -0.343382 -3.382358 -0.695411 38 1 0 -1.066912 1.333378 -1.264876 39 1 0 -2.718395 0.168884 -2.525225 40 1 0 -5.976046 -1.367661 0.874758 41 1 0 -5.107014 -0.188740 -3.168407 42 1 0 -3.781564 1.871231 2.347616 43 1 0 3.091538 -1.057685 3.209262 44 1 0 -3.188795 4.403060 -0.906445 45 1 0 5.064398 -0.547708 2.339267 46 1 0 3.252311 -0.524459 -1.557673 47 1 0 7.243063 -0.017193 1.340814 48 1 0 5.449592 0.010672 -2.573432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428361 0.000000 3 F 8.749036 4.687471 0.000000 4 O 4.498565 4.261854 6.304050 0.000000 5 N 4.899377 3.418308 6.054017 2.984501 0.000000 6 N 2.573582 5.381995 8.719534 3.123797 4.943790 7 N 5.806094 4.560955 6.340225 2.860175 1.361090 8 N 6.986249 4.555402 5.835242 4.800086 2.196716 9 N 9.349465 12.932337 15.822717 9.618484 11.437861 10 C 3.770001 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909725 6.372644 2.406247 1.448801 13 C 4.964205 2.371855 4.139876 2.421610 2.835634 14 C 3.988494 4.118122 6.372762 2.817501 5.004255 15 C 1.755828 4.176847 7.841291 2.981201 4.315274 16 C 5.209455 1.357133 3.592699 3.735803 3.312270 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290642 9.970321 4.343084 5.731330 19 C 6.531896 2.340440 2.347469 4.869726 4.339876 20 C 7.366535 4.114653 2.357844 4.143372 4.582590 21 C 5.763886 3.429822 5.732157 4.209024 1.345714 22 C 1.710460 6.013588 10.140194 5.030989 5.799911 23 C 7.480101 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678377 11.131057 5.174413 6.774630 25 C 6.932059 5.056353 6.174711 4.065196 2.089829 26 C 4.688126 8.733155 12.415589 6.487235 7.791361 27 C 4.985196 8.161008 11.110126 5.011766 7.058593 28 C 6.063033 10.023991 13.530394 7.444160 8.884434 29 C 6.297778 9.528034 12.337699 6.194306 8.246852 30 C 6.763945 10.390588 13.503635 7.325430 9.096807 31 C 8.182725 11.783206 14.765585 8.563174 10.367118 32 H 2.792925 2.385758 6.101406 3.303152 4.044566 33 H 3.170875 3.894379 7.418071 2.544187 2.078363 34 H 3.159270 2.315080 6.433492 3.354278 2.058545 35 H 4.442130 4.962470 6.901497 2.519172 5.198593 36 H 4.846535 3.917981 5.432954 3.122846 5.125808 37 H 3.965151 4.653500 7.072332 3.840563 5.918630 38 H 5.098159 4.559241 6.329874 0.973975 2.528508 39 H 6.396868 4.495147 4.500408 2.338421 3.880188 40 H 6.952786 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402228 42 H 5.636789 2.990631 5.760681 4.855303 2.130734 43 H 2.444027 6.817377 11.098108 6.060511 6.588798 44 H 7.884881 6.059225 6.604782 4.669154 3.130835 45 H 4.405428 8.662061 12.625275 6.919265 7.888373 46 H 4.927606 7.578857 10.211585 4.179186 6.524338 47 H 6.756441 10.859641 14.509745 8.451436 9.721347 48 H 7.127399 10.037101 12.483145 6.418970 8.668488 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123629 2.269373 0.000000 9 N 7.620403 11.148813 13.292140 0.000000 10 C 3.259167 2.981869 4.402338 10.470674 0.000000 11 C 2.489785 4.477528 5.835956 10.057921 1.558294 12 C 3.659950 2.431540 3.608372 10.605844 1.545998 13 C 4.680330 3.328748 4.134557 11.885782 1.529509 14 C 2.976474 5.407152 6.876435 10.042555 2.541767 15 C 1.301291 4.945037 6.489879 8.878567 2.539430 16 C 5.548573 4.138374 4.253059 12.993420 2.566595 17 C 5.484095 3.631048 4.467597 12.256572 2.548475 18 C 1.377935 6.116900 7.904877 6.863498 4.428012 19 C 6.872885 5.024720 4.696079 14.280176 3.858789 20 C 6.819274 4.603295 4.892102 13.600016 3.841542 21 C 6.175849 2.211259 1.325280 12.731255 3.512918 22 C 2.318807 6.444813 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979874 14.531089 4.325238 24 C 2.452588 6.937155 8.888705 5.399724 5.566854 25 C 6.593354 1.327941 1.355612 12.340841 4.068919 26 C 3.742588 7.995694 9.862385 4.835581 6.806982 27 C 2.837169 6.980428 9.103030 4.836116 5.720665 28 C 4.878959 8.940161 10.898007 3.515342 7.934956 29 C 4.221679 8.040879 10.213175 3.514651 7.021092 30 C 5.078938 8.968041 11.067226 2.592875 8.036574 31 C 6.469144 10.141211 12.270718 1.169459 9.362331 32 H 3.324343 4.945941 5.916780 10.938126 2.137609 33 H 3.110522 2.718627 4.223437 9.653353 2.161683 34 H 4.064618 3.309015 3.924237 11.197931 2.202371 35 H 2.751560 5.345387 7.080452 9.271870 2.816165 36 H 4.023484 5.499294 6.754317 11.014264 2.759547 37 H 3.183878 6.416814 7.837745 10.016879 3.494605 38 H 3.847877 2.036847 4.123856 9.899592 1.933667 39 H 5.242336 3.560177 4.832848 11.546663 2.715847 40 H 7.614629 5.835356 5.195034 15.125445 4.720079 41 H 7.550462 5.201456 5.516994 13.995900 4.713406 42 H 6.478835 3.238610 2.155982 13.283101 3.897697 43 H 3.361847 7.264605 8.657271 7.724531 5.755565 44 H 7.321436 2.102266 2.148444 12.601793 4.909996 45 H 4.100890 8.246561 9.945872 5.638858 7.038922 46 H 2.460554 6.378750 8.540790 5.654808 5.005805 47 H 5.844778 9.813128 11.704071 3.497258 8.886350 48 H 4.853571 8.320126 10.552554 3.495725 7.398330 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047886 0.000000 15 C 1.501426 2.899791 3.863365 2.487631 0.000000 16 C 3.175797 3.077138 1.395127 3.822406 4.502622 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463750 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842988 5.841966 20 C 4.740860 4.805717 2.441078 4.652643 6.155176 21 C 4.798527 2.532145 3.406079 5.983123 5.409422 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164983 6.527977 24 C 4.932263 5.639582 7.049593 5.295268 3.579944 25 C 5.598114 3.472711 4.017616 6.504625 6.180256 26 C 6.159967 6.686678 8.310122 6.611292 4.721901 27 C 5.226541 6.042645 7.130992 5.283541 4.131420 28 C 7.355512 7.864160 9.434607 7.671557 5.972226 29 C 6.590227 7.322474 8.409751 6.556356 5.515669 30 C 7.549008 8.152072 9.487564 7.655858 6.312835 31 C 8.920468 9.489952 10.793054 8.952053 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054397 35 H 2.161875 4.182065 3.502971 1.090974 2.748054 36 H 2.167803 4.228279 2.672136 1.092988 3.441461 37 H 2.163322 4.700658 4.000048 1.092166 2.729053 38 H 3.222087 2.433552 2.692710 3.768526 3.741838 39 H 3.743122 3.894108 2.131559 3.592660 4.909103 40 H 5.173257 5.056533 3.427956 5.630724 6.493327 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941144 2.866207 3.708798 6.203542 5.551296 43 H 4.942765 5.336147 7.143737 5.843075 3.495903 44 H 6.458119 4.455892 4.812768 7.234431 7.034439 45 H 6.337649 6.752558 8.532903 6.953679 4.842992 46 H 4.581351 5.543486 6.331371 4.472241 3.732724 47 H 8.292673 8.714795 10.397280 8.667363 6.866172 48 H 7.060264 7.833647 8.699382 6.854885 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656017 6.785453 0.000000 19 C 1.385030 2.785697 8.014452 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401356 4.127916 6.923519 4.113615 4.742118 22 C 6.648666 7.239594 1.376698 8.009932 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941046 7.779464 1.463898 9.287156 9.147581 25 C 4.566203 4.128953 7.413986 5.155738 4.760371 26 C 9.123562 9.107739 2.503404 10.489831 10.477927 27 C 8.195542 7.622833 2.482200 9.482272 8.981274 28 C 10.335558 10.121417 3.772486 11.691090 11.500315 29 C 9.522872 8.802424 3.759234 10.792268 10.148688 30 C 10.524076 9.993138 4.270644 11.837826 11.359537 31 C 11.873218 11.218165 5.694047 13.171560 12.572854 32 H 2.771975 3.860077 4.307505 4.003367 4.834075 33 H 4.134271 4.467026 3.698076 5.457753 5.719119 34 H 2.952488 4.199794 4.724652 4.237561 5.202145 35 H 4.539355 3.777873 4.083896 5.555852 4.933738 36 H 3.349696 2.966040 5.334029 4.133218 3.812908 37 H 4.556415 4.597007 4.285216 5.520691 5.550461 38 H 3.973920 2.854277 4.934476 5.021096 4.166345 39 H 3.352850 1.084765 6.559269 3.870424 2.148473 40 H 2.153596 3.868395 8.680026 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307298 4.621234 7.160108 3.950650 5.121866 43 H 7.561720 8.271441 2.221415 8.914802 9.539527 44 H 5.447489 4.658549 8.147610 5.912382 5.173675 45 H 9.206790 9.460040 2.733649 10.582458 10.810952 46 H 7.468712 6.705640 2.674490 8.703320 8.042702 47 H 11.247787 11.132235 4.647639 12.615164 12.512766 48 H 9.894481 8.925786 4.628870 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829509 0.000000 23 C 4.713151 8.830170 0.000000 24 C 8.026598 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218619 8.240856 0.000000 26 C 8.986527 3.010136 11.079747 1.404559 9.261216 27 C 8.379145 3.777843 9.802797 1.404032 8.284844 28 C 10.111626 4.392845 12.196991 2.426376 10.191834 29 C 9.573998 4.954290 11.044421 2.426678 9.309570 30 C 10.387376 5.210117 12.189878 2.806850 10.221499 31 C 11.661007 6.609103 13.463825 4.230265 11.360630 32 H 4.769388 4.220787 4.864375 5.680622 5.927663 33 H 3.261605 3.776653 6.106608 4.770192 3.893247 34 H 2.650191 4.433252 5.189381 6.035038 4.135252 35 H 6.311146 4.898833 5.690179 4.866034 6.504188 36 H 5.949923 5.809744 4.299432 6.363401 6.446795 37 H 6.865393 4.714487 5.933715 5.295840 7.529689 38 H 3.740335 5.586770 5.064184 5.680000 3.226884 39 H 4.612228 7.203451 3.373450 7.386033 4.188986 40 H 4.580894 8.529220 2.162871 10.014057 5.866166 41 H 5.566477 9.384011 2.144896 9.807553 5.255284 42 H 1.081392 6.871796 4.810559 8.371949 3.148959 43 H 7.543912 1.080710 9.798237 2.938109 8.440323 44 H 3.132419 8.506095 5.763708 8.848842 1.081007 45 H 8.994501 2.702872 11.293048 2.164293 9.476081 46 H 7.860290 4.051100 8.925171 2.148091 7.682229 47 H 10.907128 5.049339 13.172447 3.409734 11.037113 48 H 10.010298 5.899637 11.225781 3.410383 9.555900 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746233 5.232925 6.893494 6.470545 7.216635 34 H 6.978743 6.630205 8.243283 7.949879 8.682469 35 H 6.243822 4.595711 7.172040 5.786743 6.984209 36 H 7.691897 6.284345 8.739059 7.523698 8.673371 37 H 6.527508 5.375439 7.590394 6.621023 7.638766 38 H 6.927911 5.493322 7.831221 6.589765 7.690649 39 H 8.742519 7.056205 9.650285 8.145992 9.392192 40 H 11.160579 10.311507 12.408544 11.647650 12.640891 41 H 11.164992 9.507457 12.113429 10.597360 11.862708 42 H 9.275029 8.864430 10.475324 10.112712 10.866501 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868454 8.761779 10.700651 9.684686 10.623040 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542906 3.312229 0.000000 34 H 10.058489 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286115 4.714886 0.000000 36 H 9.943151 2.496473 4.740448 4.513672 1.773203 37 H 8.929664 2.487163 4.911738 4.842335 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464485 39 H 10.550665 4.310621 4.500695 4.652961 3.455206 40 H 14.000041 4.536775 6.138609 4.708168 6.439261 41 H 13.013256 5.809565 6.567533 6.204945 5.485714 42 H 12.184121 4.674071 3.656310 2.544772 6.692807 43 H 6.608128 5.157157 4.584695 5.188153 5.963968 44 H 11.679564 6.869985 4.781296 5.187250 7.118222 45 H 4.580052 6.829907 5.822406 6.886258 6.743325 46 H 4.593947 5.574521 4.861660 6.218384 3.671029 47 H 2.674326 8.946702 7.719851 9.030241 8.213130 48 H 2.673213 8.048687 7.041212 8.551426 5.968595 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804784 0.000000 39 H 3.116939 4.647604 2.381579 0.000000 40 H 4.947235 6.184766 5.997770 4.953095 0.000000 41 H 4.479454 6.245565 4.718336 2.499416 4.300262 42 H 6.157947 6.977199 4.550684 5.269999 4.180368 43 H 6.856123 5.696424 6.559558 8.254946 9.368409 44 H 7.139459 8.291782 3.748841 4.557408 6.651517 45 H 8.034284 6.818255 7.356717 9.205903 11.167296 46 H 5.409360 4.673338 4.710943 6.088203 9.580725 47 H 9.744485 8.545448 8.813021 10.686979 13.296082 48 H 7.740089 6.971238 6.776924 8.169661 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423338 7.520673 0.000000 44 H 5.466321 4.165387 9.284469 0.000000 45 H 11.572422 9.170735 2.215659 10.156768 0.000000 46 H 8.519712 8.394404 4.799358 8.135871 4.297713 47 H 13.148646 11.230414 4.669997 11.550432 2.454574 48 H 10.575239 10.625095 6.335721 9.833293 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935828 0.0605729 0.0594234 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 3101.9884643835 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3423 3128. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1627 1463. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000322 -0.000004320 -0.000002037 2 9 -0.000000230 -0.000003063 -0.000002057 3 9 0.000000343 0.000002017 -0.000002556 4 8 0.000000157 0.000001819 0.000000699 5 7 -0.000000137 -0.000001576 0.000003176 6 7 0.000000048 -0.000000277 -0.000001218 7 7 -0.000000281 0.000000177 0.000004327 8 7 -0.000000303 -0.000001614 0.000005112 9 7 0.000000176 0.000003284 0.000002600 10 6 0.000000061 0.000000045 -0.000000308 11 6 0.000000015 -0.000000462 -0.000002408 12 6 -0.000000212 -0.000001884 0.000001336 13 6 0.000000110 0.000000571 -0.000000976 14 6 0.000000304 0.000001515 -0.000003869 15 6 -0.000000050 -0.000001313 -0.000001870 16 6 -0.000000074 -0.000001004 -0.000001806 17 6 0.000000273 0.000002661 -0.000000666 18 6 -0.000000142 -0.000001621 -0.000000888 19 6 0.000000028 -0.000000551 -0.000002370 20 6 0.000000348 0.000003171 -0.000001161 21 6 -0.000000493 -0.000002681 0.000003414 22 6 -0.000000379 -0.000003639 -0.000001166 23 6 0.000000211 0.000001565 -0.000002079 24 6 -0.000000036 -0.000000544 -0.000000115 25 6 -0.000000191 0.000000128 0.000005540 26 6 -0.000000211 -0.000001768 0.000000333 27 6 0.000000162 0.000001741 0.000000184 28 6 -0.000000123 -0.000000813 0.000001105 29 6 0.000000164 0.000002719 0.000000862 30 6 0.000000002 0.000001429 0.000001294 31 6 0.000000390 0.000002603 0.000001949 32 1 -0.000000056 -0.000001771 -0.000003268 33 1 -0.000000291 -0.000001997 0.000002000 34 1 -0.000000367 -0.000003448 0.000000513 35 1 0.000000395 0.000002784 -0.000003034 36 1 0.000000373 0.000002146 -0.000004280 37 1 0.000000311 0.000001084 -0.000005376 38 1 0.000000131 0.000001972 0.000002181 39 1 0.000000398 0.000003904 0.000000021 40 1 -0.000000072 -0.000001823 -0.000003023 41 1 0.000000523 0.000004810 -0.000000957 42 1 -0.000000505 -0.000004091 0.000002601 43 1 -0.000000459 -0.000005048 -0.000001021 44 1 -0.000000134 0.000001263 0.000006823 45 1 -0.000000360 -0.000003527 0.000000134 46 1 0.000000285 0.000002702 -0.000000128 47 1 -0.000000206 -0.000001767 0.000001346 48 1 0.000000427 0.000004491 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006823 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000025 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 20 21 27 Trust test= 0.00D+00 RLast= 9.67D-06 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00233 0.00289 0.00446 0.00542 Eigenvalues --- 0.00727 0.00978 0.01360 0.01427 0.01536 Eigenvalues --- 0.01574 0.01804 0.01899 0.02029 0.02042 Eigenvalues --- 0.02111 0.02119 0.02129 0.02150 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02377 Eigenvalues --- 0.02464 0.02465 0.02776 0.02953 0.04014 Eigenvalues --- 0.04844 0.04963 0.05107 0.05484 0.05629 Eigenvalues --- 0.05676 0.05850 0.06468 0.06655 0.07078 Eigenvalues --- 0.07825 0.08063 0.08311 0.09267 0.12617 Eigenvalues --- 0.14521 0.14848 0.15743 0.15993 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16009 Eigenvalues --- 0.16037 0.16042 0.16099 0.16418 0.17190 Eigenvalues --- 0.17663 0.19335 0.19661 0.20326 0.21925 Eigenvalues --- 0.22457 0.22719 0.23236 0.23742 0.23911 Eigenvalues --- 0.24235 0.24469 0.24814 0.24940 0.24968 Eigenvalues --- 0.25066 0.25441 0.25987 0.26256 0.27071 Eigenvalues --- 0.27750 0.28732 0.29490 0.30482 0.32029 Eigenvalues --- 0.32604 0.33439 0.33700 0.34024 0.34393 Eigenvalues --- 0.34500 0.34524 0.34620 0.34969 0.35273 Eigenvalues --- 0.35348 0.35377 0.35418 0.35533 0.35608 Eigenvalues --- 0.35672 0.35830 0.35900 0.36391 0.36547 Eigenvalues --- 0.37011 0.40707 0.41496 0.41990 0.42177 Eigenvalues --- 0.42634 0.43055 0.44846 0.45067 0.46035 Eigenvalues --- 0.46548 0.46697 0.47082 0.47327 0.47528 Eigenvalues --- 0.47907 0.48353 0.48756 0.50507 0.50701 Eigenvalues --- 0.52127 0.53014 0.54548 0.55243 0.59233 Eigenvalues --- 0.62612 0.62842 1.21990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.58726113D-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= 1.32377003D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000252 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.036095D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457135 2.590299 2 9 0 -3.561219 -1.044532 1.720199 3 9 0 -6.948469 -0.992499 -1.519587 4 8 0 -0.807965 0.396975 -1.196144 5 7 0 -2.255496 1.996878 0.865946 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029990 2.790302 -0.216732 8 7 0 -3.936927 3.410368 0.845890 9 7 0 8.793498 0.589428 -1.734733 10 6 0 -1.523646 -0.146203 -0.106727 11 6 0 -0.842413 -1.501573 0.249885 12 6 0 -1.426838 0.829495 1.088578 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759861 -2.411121 -0.971222 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939267 -0.822875 0.435770 17 6 0 -3.439741 -0.164644 -1.786895 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033543 0.123075 20 6 0 -4.766594 -0.363462 -2.154538 21 6 0 -3.398353 2.372217 1.469226 22 6 0 2.417463 -1.094123 2.365327 23 6 0 -5.661035 -0.795931 -1.187260 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617781 -0.173473 26 6 0 5.138159 -0.428331 1.262852 27 6 0 4.130929 -0.412517 -0.931876 28 6 0 6.369391 -0.129019 0.707638 29 6 0 5.357837 -0.113190 -1.499510 30 6 0 6.490290 0.031072 -0.682842 31 6 0 7.754766 0.337879 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386717 1.149851 1.197310 34 1 0 -1.753141 0.369437 2.022096 35 1 0 -0.119316 -1.965826 -1.733875 36 1 0 -1.751782 -2.572785 -1.400849 37 1 0 -0.343382 -3.382357 -0.695410 38 1 0 -1.066911 1.333379 -1.264873 39 1 0 -2.718392 0.168884 -2.525224 40 1 0 -5.976047 -1.367663 0.874754 41 1 0 -5.107010 -0.188741 -3.168410 42 1 0 -3.781568 1.871231 2.347616 43 1 0 3.091540 -1.057683 3.209262 44 1 0 -3.188793 4.403063 -0.906442 45 1 0 5.064398 -0.547705 2.339266 46 1 0 3.252311 -0.524463 -1.557673 47 1 0 7.243063 -0.017191 1.340813 48 1 0 5.449591 0.010668 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428365 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899379 3.418309 6.054018 2.984502 0.000000 6 N 2.573582 5.381997 8.719533 3.123796 4.943792 7 N 5.806096 4.560956 6.340225 2.860176 1.361090 8 N 6.986252 4.555404 5.835247 4.800087 2.196716 9 N 9.349466 12.932339 15.822714 9.618482 11.437863 10 C 3.770001 2.880340 5.669311 1.412115 2.464649 11 C 2.837430 3.124518 6.377626 2.386770 3.823022 12 C 3.503035 2.909726 6.372644 2.406248 1.448801 13 C 4.964207 2.371856 4.139876 2.421610 2.835635 14 C 3.988493 4.118121 6.372759 2.817500 5.004255 15 C 1.755828 4.176850 7.841292 2.981200 4.315275 16 C 5.209458 1.357133 3.592699 3.735803 3.312271 17 C 6.203070 3.617826 3.614965 2.755113 3.621074 18 C 2.543161 6.290645 9.970321 4.343082 5.731331 19 C 6.531900 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143372 4.582591 21 C 5.763890 3.429824 5.732159 4.209025 1.345714 22 C 1.710460 6.013592 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859334 24 C 3.975739 7.678380 11.131056 5.174411 6.774632 25 C 6.932061 5.056355 6.174715 4.065197 2.089829 26 C 4.688126 8.733158 12.415588 6.487232 7.791362 27 C 4.985196 8.161010 11.110123 5.011765 7.058596 28 C 6.063033 10.023994 13.530392 7.444158 8.884435 29 C 6.297778 9.528036 12.337696 6.194305 8.246855 30 C 6.763945 10.390590 13.503632 7.325428 9.096808 31 C 8.182725 11.783209 14.765582 8.563173 10.367120 32 H 2.792925 2.385759 6.101407 3.303152 4.044567 33 H 3.170876 3.894380 7.418071 2.544188 2.078363 34 H 3.159274 2.315081 6.433492 3.354278 2.058545 35 H 4.442130 4.962469 6.901493 2.519171 5.198592 36 H 4.846535 3.917979 5.432951 3.122846 5.125808 37 H 3.965150 4.653500 7.072331 3.840563 5.918630 38 H 5.098159 4.559242 6.329875 0.973975 2.528509 39 H 6.396867 4.495147 4.500408 2.338420 3.880189 40 H 6.952790 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402229 42 H 5.636793 2.990632 5.760683 4.855304 2.130734 43 H 2.444027 6.817380 11.098109 6.060508 6.588798 44 H 7.884883 6.059228 6.604787 4.669155 3.130835 45 H 4.405428 8.662064 12.625275 6.919262 7.888373 46 H 4.927606 7.578859 10.211583 4.179186 6.524342 47 H 6.756441 10.859644 14.509744 8.451433 9.721347 48 H 7.127399 10.037103 12.483142 6.418970 8.668491 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148814 13.292141 0.000000 10 C 3.259168 2.981869 4.402340 10.470674 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659952 2.431540 3.608372 10.605846 1.545999 13 C 4.680330 3.328749 4.134560 11.885781 1.529509 14 C 2.976474 5.407151 6.876436 10.042554 2.541766 15 C 1.301291 4.945037 6.489881 8.878567 2.539430 16 C 5.548574 4.138375 4.253063 12.993421 2.566595 17 C 5.484093 3.631049 4.467600 12.256568 2.548475 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024721 4.696083 14.280175 3.858790 20 C 6.819273 4.603295 4.892107 13.600012 3.841542 21 C 6.175851 2.211259 1.325280 12.731257 3.512918 22 C 2.318807 6.444813 7.935830 7.765221 4.747836 23 C 7.395683 5.194948 4.979879 14.531086 4.325238 24 C 2.452588 6.937156 8.888707 5.399724 5.566854 25 C 6.593356 1.327941 1.355612 12.340841 4.068921 26 C 3.742588 7.995694 9.862386 4.835582 6.806982 27 C 2.837169 6.980430 9.103032 4.836116 5.720666 28 C 4.878959 8.940161 10.898007 3.515343 7.934956 29 C 4.221679 8.040881 10.213177 3.514650 7.021093 30 C 5.078938 8.968042 11.067227 2.592875 8.036574 31 C 6.469144 10.141212 12.270719 1.169459 9.362331 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110525 2.718628 4.223437 9.653356 2.161683 34 H 4.064621 3.309015 3.924238 11.197935 2.202371 35 H 2.751560 5.345386 7.080452 9.271870 2.816165 36 H 4.023484 5.499294 6.754318 11.014263 2.759547 37 H 3.183877 6.416813 7.837747 10.016878 3.494605 38 H 3.847876 2.036847 4.123857 9.899590 1.933668 39 H 5.242334 3.560178 4.832851 11.546659 2.715847 40 H 7.614630 5.835356 5.195038 15.125445 4.720079 41 H 7.550460 5.201457 5.516999 13.995895 4.713406 42 H 6.478838 3.238610 2.155982 13.283104 3.897697 43 H 3.361847 7.264604 8.657271 7.724532 5.755564 44 H 7.321437 2.102267 2.148444 12.601792 4.909998 45 H 4.100889 8.246560 9.945872 5.638858 7.038922 46 H 2.460554 6.378753 8.540793 5.654808 5.005806 47 H 5.844778 9.813127 11.704071 3.497259 8.886349 48 H 4.853571 8.320129 10.552557 3.495725 7.398330 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456038 4.380445 2.452246 4.842986 5.841967 20 C 4.740860 4.805718 2.441078 4.652640 6.155175 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164981 6.527977 24 C 4.932263 5.639585 7.049592 5.295267 3.579944 25 C 5.598116 3.472712 4.017618 6.504626 6.180257 26 C 6.159967 6.686680 8.310121 6.611292 4.721901 27 C 5.226541 6.042648 7.130992 5.283540 4.131420 28 C 7.355512 7.864162 9.434607 7.671557 5.972226 29 C 6.590226 7.322476 8.409750 6.556355 5.515669 30 C 7.549008 8.152075 9.487563 7.655858 6.312835 31 C 8.920468 9.489955 10.793053 8.952052 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733283 1.090680 2.894289 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692710 3.768526 3.741837 39 H 3.743121 3.894108 2.131559 3.592658 4.909101 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718602 3.426271 5.353906 7.006903 42 H 4.941144 2.866207 3.708798 6.203542 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458121 4.455893 4.812771 7.234433 7.034439 45 H 6.337649 6.752558 8.532903 6.953679 4.842991 46 H 4.581351 5.543490 6.331370 4.472239 3.732724 47 H 8.292673 8.714796 10.397279 8.667363 6.866172 48 H 7.060263 7.833651 8.699381 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401358 4.127917 6.923521 4.113617 4.742120 22 C 6.648668 7.239594 1.376698 8.009934 8.519022 23 C 2.366313 2.385840 8.640816 1.387369 1.386608 24 C 7.941047 7.779462 1.463898 9.287156 9.147579 25 C 4.566206 4.128956 7.413986 5.155741 4.760375 26 C 9.123563 9.107736 2.503404 10.489831 10.477925 27 C 8.195542 7.622830 2.482200 9.482271 8.981271 28 C 10.335559 10.121414 3.772486 11.691091 11.500312 29 C 9.522872 8.802421 3.759234 10.792267 10.148685 30 C 10.524076 9.993136 4.270644 11.837826 11.359534 31 C 11.873218 11.218162 5.694047 13.171559 12.572851 32 H 2.771976 3.860078 4.307505 4.003368 4.834076 33 H 4.134272 4.467027 3.698078 5.457753 5.719119 34 H 2.952488 4.199794 4.724655 4.237561 5.202145 35 H 4.539353 3.777869 4.083896 5.555849 4.933733 36 H 3.349693 2.966038 5.334029 4.133215 3.812906 37 H 4.556414 4.597005 4.285215 5.520690 5.550459 38 H 3.973921 2.854278 4.934474 5.021096 4.166345 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307299 4.621234 7.160112 3.950651 5.121867 43 H 7.561722 8.271440 2.221415 8.914805 9.539527 44 H 5.447492 4.658553 8.147610 5.912386 5.173680 45 H 9.206791 9.460038 2.733649 10.582459 10.810950 46 H 7.468712 6.705637 2.674490 8.703320 8.042700 47 H 11.247788 11.132232 4.647639 12.615165 12.512763 48 H 9.894481 8.925783 4.628871 11.104676 10.231613 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713153 8.830171 0.000000 24 C 8.026600 2.531918 9.800240 0.000000 25 C 2.087876 7.663844 5.218623 8.240856 0.000000 26 C 8.986529 3.010136 11.079746 1.404559 9.261215 27 C 8.379148 3.777843 9.802795 1.404032 8.284846 28 C 10.111628 4.392845 12.196990 2.426376 10.191833 29 C 9.574001 4.954290 11.044418 2.426678 9.309571 30 C 10.387378 5.210117 12.189876 2.806850 10.221499 31 C 11.661009 6.609104 13.463823 4.230265 11.360630 32 H 4.769389 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106609 4.770195 3.893247 34 H 2.650192 4.433255 5.189382 6.035042 4.135253 35 H 6.311146 4.898834 5.690175 4.866033 6.504188 36 H 5.949922 5.809744 4.299429 6.363401 6.446796 37 H 6.865393 4.714487 5.933713 5.295839 7.529690 38 H 3.740335 5.586768 5.064184 5.679999 3.226885 39 H 4.612229 7.203449 3.373450 7.386030 4.188989 40 H 4.580896 8.529223 2.162871 10.014058 5.866169 41 H 5.566479 9.384010 2.144896 9.807550 5.255288 42 H 1.081392 6.871799 4.810560 8.371952 3.148959 43 H 7.543914 1.080710 9.798239 2.938109 8.440322 44 H 3.132419 8.506094 5.763712 8.848842 1.081007 45 H 8.994502 2.702872 11.293048 2.164293 9.476079 46 H 7.860293 4.051100 8.925169 2.148091 7.682231 47 H 10.907130 5.049339 13.172446 3.409734 11.037111 48 H 10.010301 5.899638 11.225778 3.410383 9.555901 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746235 5.232930 6.893496 6.470549 7.216638 34 H 6.978746 6.630209 8.243287 7.949883 8.682473 35 H 6.243822 4.595711 7.172040 5.786743 6.984209 36 H 7.691897 6.284344 8.739059 7.523697 8.673371 37 H 6.527508 5.375437 7.590393 6.621021 7.638765 38 H 6.927908 5.493321 7.831219 6.589764 7.690647 39 H 8.742516 7.056202 9.650281 8.145988 9.392188 40 H 11.160580 10.311507 12.408546 11.647650 12.640891 41 H 11.164989 9.507453 12.113425 10.597356 11.862703 42 H 9.275032 8.864433 10.475328 10.112716 10.866505 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868452 8.761780 10.700649 9.684687 10.623039 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542909 3.312228 0.000000 34 H 10.058493 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929663 2.487163 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560994 3.493459 3.464484 39 H 10.550661 4.310621 4.500695 4.652961 3.455201 40 H 14.000042 4.536777 6.138610 4.708168 6.439258 41 H 13.013251 5.809566 6.567533 6.204945 5.485709 42 H 12.184124 4.674072 3.656310 2.544772 6.692806 43 H 6.608129 5.157158 4.584695 5.188156 5.963969 44 H 11.679563 6.869987 4.781296 5.187251 7.118222 45 H 4.580053 6.829907 5.822407 6.886260 6.743326 46 H 4.593948 5.574521 4.861665 6.218388 3.671028 47 H 2.674326 8.946703 7.719852 9.030244 8.213130 48 H 2.673213 8.048687 7.041217 8.551430 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116938 4.647602 2.381580 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479452 6.245563 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550684 5.269999 4.180370 43 H 6.856123 5.696425 6.559555 8.254944 9.368412 44 H 7.139461 8.291783 3.748843 4.557412 6.651521 45 H 8.034284 6.818255 7.356714 9.205899 11.167299 46 H 5.409359 4.673335 4.710943 6.088200 9.580725 47 H 9.744486 8.545448 8.813018 10.686975 13.296084 48 H 7.740088 6.971236 6.776923 8.169657 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035463 0.000000 43 H 10.423337 7.520676 0.000000 44 H 5.466327 4.165387 9.284467 0.000000 45 H 11.572419 9.170738 2.215658 10.156766 0.000000 46 H 8.519708 8.394408 4.799359 8.135874 4.297713 47 H 13.148642 11.230417 4.669997 11.550429 2.454574 48 H 10.575234 10.625099 6.335721 9.833294 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935825 0.0605729 0.0594234 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 3101.9882245443 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1354 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2051 113. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.58D-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 -0.000000370 -0.000004064 -0.000002068 2 9 -0.000000212 -0.000003048 -0.000002112 3 9 0.000000316 0.000002017 -0.000002559 4 8 0.000000127 0.000001887 0.000000727 5 7 -0.000000383 -0.000001616 0.000002916 6 7 0.000000029 -0.000000224 -0.000001233 7 7 0.000000006 0.000000294 0.000004399 8 7 -0.000000400 -0.000001733 0.000005084 9 7 0.000000302 0.000003375 0.000002574 10 6 0.000000050 0.000000040 -0.000000330 11 6 0.000000020 -0.000000484 -0.000002372 12 6 -0.000000290 -0.000001911 0.000001243 13 6 0.000000077 0.000000590 -0.000000925 14 6 0.000000289 0.000001473 -0.000003894 15 6 -0.000000098 -0.000001497 -0.000001838 16 6 -0.000000035 -0.000000968 -0.000001799 17 6 0.000000295 0.000002671 -0.000000635 18 6 -0.000000164 -0.000001475 -0.000000818 19 6 0.000000069 -0.000000555 -0.000002339 20 6 0.000000372 0.000003186 -0.000001185 21 6 -0.000000385 -0.000002547 0.000003615 22 6 -0.000000299 -0.000003845 -0.000001186 23 6 0.000000192 0.000001544 -0.000002068 24 6 -0.000000032 -0.000000509 -0.000000099 25 6 -0.000000186 -0.000000042 0.000005596 26 6 -0.000000146 -0.000001774 0.000000342 27 6 0.000000197 0.000001737 0.000000163 28 6 -0.000000077 -0.000000768 0.000000912 29 6 0.000000347 0.000002755 0.000000928 30 6 0.000000167 0.000001519 0.000001289 31 6 -0.000000090 0.000002362 0.000002094 32 1 -0.000000042 -0.000001759 -0.000003274 33 1 -0.000000260 -0.000001999 0.000001994 34 1 -0.000000376 -0.000003426 0.000000483 35 1 0.000000394 0.000002782 -0.000003028 36 1 0.000000384 0.000002134 -0.000004289 37 1 0.000000314 0.000001080 -0.000005372 38 1 0.000000122 0.000001960 0.000002189 39 1 0.000000394 0.000003908 0.000000015 40 1 -0.000000079 -0.000001824 -0.000003029 41 1 0.000000523 0.000004810 -0.000000965 42 1 -0.000000508 -0.000004071 0.000002624 43 1 -0.000000468 -0.000005082 -0.000001036 44 1 -0.000000120 0.000001228 0.000006819 45 1 -0.000000371 -0.000003535 0.000000121 46 1 0.000000265 0.000002697 -0.000000130 47 1 -0.000000260 -0.000001775 0.000001334 48 1 0.000000400 0.000004484 0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006819 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000030 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 20 21 28 DE= 6.05D-11 DEPred=-1.04D-12 R=-5.84D+01 Trust test=-5.84D+01 RLast= 9.84D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00233 0.00290 0.00443 0.00545 Eigenvalues --- 0.00727 0.00981 0.01352 0.01429 0.01534 Eigenvalues --- 0.01570 0.01804 0.01900 0.02030 0.02042 Eigenvalues --- 0.02110 0.02119 0.02129 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02379 Eigenvalues --- 0.02464 0.02478 0.02805 0.02949 0.04015 Eigenvalues --- 0.04866 0.04971 0.05113 0.05485 0.05629 Eigenvalues --- 0.05676 0.05852 0.06462 0.06673 0.07080 Eigenvalues --- 0.07829 0.08080 0.08306 0.09266 0.12619 Eigenvalues --- 0.14534 0.14797 0.15727 0.15993 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16037 0.16044 0.16093 0.16414 0.17190 Eigenvalues --- 0.17665 0.19327 0.19655 0.20355 0.21915 Eigenvalues --- 0.22461 0.22722 0.23237 0.23741 0.23921 Eigenvalues --- 0.24242 0.24470 0.24815 0.24942 0.24968 Eigenvalues --- 0.25072 0.25483 0.25969 0.26317 0.27074 Eigenvalues --- 0.27745 0.28747 0.29460 0.30467 0.31960 Eigenvalues --- 0.32603 0.33471 0.33737 0.34009 0.34399 Eigenvalues --- 0.34502 0.34523 0.34609 0.34960 0.35269 Eigenvalues --- 0.35342 0.35376 0.35419 0.35533 0.35602 Eigenvalues --- 0.35670 0.35826 0.35902 0.36405 0.36600 Eigenvalues --- 0.36942 0.40846 0.41499 0.41974 0.42172 Eigenvalues --- 0.42658 0.43045 0.44874 0.45084 0.46004 Eigenvalues --- 0.46459 0.46695 0.47077 0.47288 0.47493 Eigenvalues --- 0.47887 0.48320 0.48781 0.50417 0.50613 Eigenvalues --- 0.52130 0.53003 0.54614 0.55251 0.59252 Eigenvalues --- 0.62563 0.62866 1.21960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.20117107D-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= 1.32463454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000236 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 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D84 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D85 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D86 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D87 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D88 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13589 0.00000 0.00000 0.00000 0.00000 3.13589 D90 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D91 -0.01012 -0.00000 0.00000 -0.00000 -0.00000 -0.01012 D92 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D93 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D94 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.433934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761175 -1.457132 2.590298 2 9 0 -3.561216 -1.044533 1.720199 3 9 0 -6.948471 -0.992498 -1.519582 4 8 0 -0.807966 0.396975 -1.196146 5 7 0 -2.255496 1.996877 0.865944 6 7 0 1.600499 -1.023719 0.196345 7 7 0 -2.029990 2.790301 -0.216734 8 7 0 -3.936928 3.410365 0.845888 9 7 0 8.793499 0.589428 -1.734729 10 6 0 -1.523646 -0.146203 -0.106729 11 6 0 -0.842413 -1.501573 0.249883 12 6 0 -1.426837 0.829495 1.088575 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411121 -0.971225 15 6 0 0.517002 -1.309900 0.857776 16 6 0 -3.939266 -0.822875 0.435771 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033543 0.123078 20 6 0 -4.766598 -0.363460 -2.154536 21 6 0 -3.398351 2.372217 1.469226 22 6 0 2.417462 -1.094123 2.365326 23 6 0 -5.661037 -0.795930 -1.187256 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617778 -0.173476 26 6 0 5.138159 -0.428332 1.262853 27 6 0 4.130930 -0.412516 -0.931875 28 6 0 6.369391 -0.129020 0.707639 29 6 0 5.357838 -0.113190 -1.499508 30 6 0 6.490291 0.031072 -0.682840 31 6 0 7.754767 0.337878 -1.259974 32 1 0 -1.481428 -1.970428 1.006730 33 1 0 -0.386716 1.149851 1.197306 34 1 0 -1.753139 0.369437 2.022094 35 1 0 -0.119315 -1.965826 -1.733877 36 1 0 -1.751781 -2.572785 -1.400852 37 1 0 -0.343381 -3.382357 -0.695412 38 1 0 -1.066912 1.333379 -1.264875 39 1 0 -2.718395 0.168886 -2.525224 40 1 0 -5.976046 -1.367663 0.874758 41 1 0 -5.107014 -0.188739 -3.168406 42 1 0 -3.781565 1.871231 2.347617 43 1 0 3.091539 -1.057684 3.209262 44 1 0 -3.188796 4.403060 -0.906445 45 1 0 5.064398 -0.547706 2.339267 46 1 0 3.252312 -0.524461 -1.557673 47 1 0 7.243063 -0.017193 1.340814 48 1 0 5.449593 0.010669 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428360 0.000000 3 F 8.749036 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899376 3.418309 6.054016 2.984501 0.000000 6 N 2.573582 5.381995 8.719534 3.123797 4.943791 7 N 5.806093 4.560956 6.340224 2.860175 1.361090 8 N 6.986248 4.555403 5.835242 4.800086 2.196716 9 N 9.349465 12.932337 15.822718 9.618484 11.437863 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503031 2.909726 6.372643 2.406247 1.448801 13 C 4.964205 2.371855 4.139876 2.421610 2.835634 14 C 3.988494 4.118121 6.372762 2.817501 5.004255 15 C 1.755828 4.176847 7.841292 2.981201 4.315274 16 C 5.209455 1.357133 3.592699 3.735803 3.312270 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290642 9.970321 4.343084 5.731330 19 C 6.531896 2.340440 2.347468 4.869726 4.339876 20 C 7.366535 4.114653 2.357844 4.143373 4.582589 21 C 5.763885 3.429824 5.732158 4.209024 1.345715 22 C 1.710460 6.013588 10.140194 5.030989 5.799911 23 C 7.480101 3.595044 1.344086 4.997539 4.859332 24 C 3.975739 7.678377 11.131058 5.174413 6.774631 25 C 6.932058 5.056354 6.174711 4.065195 2.089829 26 C 4.688127 8.733155 12.415589 6.487235 7.791362 27 C 4.985196 8.161008 11.110126 5.011767 7.058595 28 C 6.063033 10.023991 13.530394 7.444161 8.884435 29 C 6.297778 9.528034 12.337699 6.194307 8.246854 30 C 6.763945 10.390588 13.503635 7.325430 9.096808 31 C 8.182724 11.783206 14.765585 8.563175 10.367120 32 H 2.792925 2.385757 6.101406 3.303152 4.044566 33 H 3.170874 3.894379 7.418070 2.544187 2.078363 34 H 3.159270 2.315080 6.433491 3.354277 2.058545 35 H 4.442130 4.962469 6.901497 2.519172 5.198592 36 H 4.846535 3.917980 5.432955 3.122846 5.125808 37 H 3.965151 4.653499 7.072333 3.840563 5.918630 38 H 5.098158 4.559242 6.329875 0.973975 2.528508 39 H 6.396868 4.495147 4.500408 2.338421 3.880187 40 H 6.952786 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765993 5.402227 42 H 5.636788 2.990634 5.760682 4.855304 2.130734 43 H 2.444027 6.817376 11.098108 6.060511 6.588798 44 H 7.884880 6.059226 6.604781 4.669153 3.130834 45 H 4.405428 8.662061 12.625275 6.919265 7.888373 46 H 4.927606 7.578857 10.211586 4.179187 6.524340 47 H 6.756442 10.859641 14.509746 8.451436 9.721348 48 H 7.127399 10.037101 12.483146 6.418971 8.668491 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123630 2.269374 0.000000 9 N 7.620403 11.148814 13.292142 0.000000 10 C 3.259168 2.981869 4.402338 10.470675 0.000000 11 C 2.489785 4.477528 5.835956 10.057921 1.558294 12 C 3.659951 2.431540 3.608371 10.605845 1.545998 13 C 4.680330 3.328748 4.134558 11.885782 1.529509 14 C 2.976474 5.407151 6.876435 10.042554 2.541767 15 C 1.301291 4.945037 6.489879 8.878566 2.539430 16 C 5.548573 4.138374 4.253060 12.993421 2.566595 17 C 5.484095 3.631047 4.467596 12.256572 2.548475 18 C 1.377935 6.116900 7.904877 6.863498 4.428013 19 C 6.872886 5.024720 4.696080 14.280176 3.858789 20 C 6.819275 4.603294 4.892101 13.600017 3.841542 21 C 6.175849 2.211259 1.325280 12.731256 3.512918 22 C 2.318807 6.444813 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979874 14.531089 4.325238 24 C 2.452589 6.937156 8.888706 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340843 4.068919 26 C 3.742588 7.995695 9.862386 4.835581 6.806982 27 C 2.837169 6.980429 9.103032 4.836116 5.720666 28 C 4.878959 8.940162 10.898007 3.515342 7.934956 29 C 4.221679 8.040881 10.213177 3.514650 7.021093 30 C 5.078938 8.968043 11.067228 2.592875 8.036574 31 C 6.469144 10.141213 12.270719 1.169459 9.362332 32 H 3.324343 4.945941 5.916780 10.938126 2.137609 33 H 3.110523 2.718627 4.223437 9.653355 2.161683 34 H 4.064619 3.309015 3.924237 11.197932 2.202371 35 H 2.751560 5.345386 7.080451 9.271870 2.816165 36 H 4.023484 5.499294 6.754317 11.014263 2.759547 37 H 3.183877 6.416813 7.837746 10.016877 3.494605 38 H 3.847877 2.036846 4.123855 9.899592 1.933667 39 H 5.242337 3.560175 4.832847 11.546664 2.715847 40 H 7.614629 5.835356 5.195035 15.125445 4.720079 41 H 7.550462 5.201455 5.516993 13.995901 4.713407 42 H 6.478836 3.238611 2.155982 13.283102 3.897698 43 H 3.361847 7.264605 8.657270 7.724531 5.755565 44 H 7.321436 2.102266 2.148445 12.601795 4.909996 45 H 4.100890 8.246561 9.945872 5.638858 7.038922 46 H 2.460553 6.378752 8.540792 5.654808 5.005806 47 H 5.844778 9.813128 11.704072 3.497258 8.886350 48 H 4.853571 8.320129 10.552557 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047886 0.000000 15 C 1.501426 2.899791 3.863365 2.487631 0.000000 16 C 3.175797 3.077138 1.395127 3.822406 4.502622 17 C 3.561176 3.648072 1.396619 3.590789 4.895072 18 C 3.667798 4.463751 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842988 5.841966 20 C 4.740861 4.805717 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409422 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164983 6.527977 24 C 4.932264 5.639583 7.049593 5.295267 3.579944 25 C 5.598114 3.472711 4.017615 6.504625 6.180256 26 C 6.159967 6.686679 8.310122 6.611292 4.721901 27 C 5.226541 6.042647 7.130993 5.283540 4.131420 28 C 7.355512 7.864161 9.434608 7.671557 5.972226 29 C 6.590227 7.322475 8.409752 6.556355 5.515669 30 C 7.549008 8.152074 9.487564 7.655858 6.312835 31 C 8.920468 9.489954 10.793055 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054398 35 H 2.161875 4.182065 3.502970 1.090974 2.748054 36 H 2.167803 4.228279 2.672136 1.092988 3.441461 37 H 2.163322 4.700657 4.000048 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768527 3.741838 39 H 3.743122 3.894108 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630724 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941144 2.866207 3.708799 6.203543 5.551296 43 H 4.942765 5.336147 7.143737 5.843075 3.495903 44 H 6.458119 4.455892 4.812767 7.234431 7.034438 45 H 6.337649 6.752558 8.532903 6.953679 4.842992 46 H 4.581351 5.543488 6.331371 4.472240 3.732724 47 H 8.292673 8.714796 10.397280 8.667363 6.866172 48 H 7.060264 7.833649 8.699382 6.854884 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014452 0.000000 20 C 2.757757 1.391126 8.125542 2.427335 0.000000 21 C 3.401357 4.127916 6.923519 4.113616 4.742118 22 C 6.648666 7.239595 1.376698 8.009932 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779465 1.463898 9.287156 9.147582 25 C 4.566203 4.128952 7.413986 5.155738 4.760370 26 C 9.123562 9.107739 2.503405 10.489831 10.477928 27 C 8.195542 7.622834 2.482200 9.482272 8.981275 28 C 10.335558 10.121417 3.772486 11.691091 11.500315 29 C 9.522873 8.802425 3.759234 10.792268 10.148689 30 C 10.524076 9.993139 4.270643 11.837827 11.359537 31 C 11.873218 11.218165 5.694047 13.171560 12.572855 32 H 2.771974 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698076 5.457753 5.719119 34 H 2.952487 4.199794 4.724653 4.237560 5.202144 35 H 4.539354 3.777873 4.083896 5.555851 4.933738 36 H 3.349696 2.966041 5.334029 4.133218 3.812909 37 H 4.556415 4.597008 4.285215 5.520691 5.550462 38 H 3.973921 2.854278 4.934476 5.021096 4.166346 39 H 3.352850 1.084765 6.559269 3.870424 2.148473 40 H 2.153596 3.868395 8.680026 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307300 4.621234 7.160109 3.950652 5.121866 43 H 7.561720 8.271441 2.221415 8.914802 9.539527 44 H 5.447489 4.658548 8.147610 5.912382 5.173674 45 H 9.206790 9.460040 2.733649 10.582458 10.810952 46 H 7.468712 6.705641 2.674490 8.703321 8.042703 47 H 11.247787 11.132235 4.647639 12.615164 12.512766 48 H 9.894482 8.925787 4.628870 11.104678 10.231617 21 22 23 24 25 21 C 0.000000 22 C 6.829509 0.000000 23 C 4.713152 8.830170 0.000000 24 C 8.026599 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218618 8.240856 0.000000 26 C 8.986527 3.010136 11.079747 1.404559 9.261217 27 C 8.379147 3.777843 9.802798 1.404032 8.284846 28 C 10.111627 4.392846 12.196991 2.426376 10.191835 29 C 9.574000 4.954290 11.044421 2.426678 9.309572 30 C 10.387377 5.210117 12.189879 2.806850 10.221500 31 C 11.661008 6.609103 13.463825 4.230265 11.360632 32 H 4.769388 4.220787 4.864376 5.680622 5.927663 33 H 3.261605 3.776653 6.106608 4.770193 3.893247 34 H 2.650191 4.433253 5.189381 6.035040 4.135252 35 H 6.311146 4.898833 5.690179 4.866033 6.504187 36 H 5.949924 5.809744 4.299433 6.363401 6.446795 37 H 6.865393 4.714487 5.933716 5.295839 7.529689 38 H 3.740335 5.586769 5.064185 5.680000 3.226883 39 H 4.612227 7.203451 3.373450 7.386034 4.188985 40 H 4.580896 8.529220 2.162871 10.014057 5.866167 41 H 5.566477 9.384011 2.144896 9.807553 5.255283 42 H 1.081392 6.871796 4.810560 8.371950 3.148959 43 H 7.543912 1.080710 9.798238 2.938109 8.440323 44 H 3.132419 8.506094 5.763707 8.848843 1.081007 45 H 8.994501 2.702872 11.293048 2.164293 9.476081 46 H 7.860292 4.051100 8.925172 2.148091 7.682231 47 H 10.907129 5.049339 13.172447 3.409734 11.037113 48 H 10.010300 5.899637 11.225782 3.410383 9.555902 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746234 5.232927 6.893495 6.470547 7.216637 34 H 6.978744 6.630207 8.243285 7.949881 8.682471 35 H 6.243822 4.595711 7.172040 5.786743 6.984209 36 H 7.691897 6.284345 8.739059 7.523697 8.673371 37 H 6.527507 5.375437 7.590393 6.621021 7.638765 38 H 6.927910 5.493323 7.831221 6.589766 7.690649 39 H 8.742520 7.056206 9.650286 8.145993 9.392193 40 H 11.160579 10.311508 12.408545 11.647651 12.640891 41 H 11.164992 9.507458 12.113430 10.597361 11.862708 42 H 9.275030 8.864431 10.475325 10.112714 10.866503 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868454 8.761781 10.700652 9.684688 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542908 3.312228 0.000000 34 H 10.058491 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286115 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842335 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464485 39 H 10.550665 4.310621 4.500695 4.652960 3.455206 40 H 14.000042 4.536775 6.138609 4.708167 6.439260 41 H 13.013257 5.809566 6.567533 6.204944 5.485714 42 H 12.184122 4.674072 3.656310 2.544772 6.692808 43 H 6.608128 5.157157 4.584695 5.188154 5.963968 44 H 11.679566 6.869985 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822407 6.886259 6.743326 46 H 4.593947 5.574521 4.861662 6.218386 3.671028 47 H 2.674325 8.946702 7.719852 9.030242 8.213130 48 H 2.673213 8.048687 7.041215 8.551428 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804784 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947235 6.184767 5.997771 4.953095 0.000000 41 H 4.479455 6.245566 4.718337 2.499416 4.300262 42 H 6.157948 6.977200 4.550684 5.269999 4.180370 43 H 6.856123 5.696424 6.559557 8.254946 9.368409 44 H 7.139458 8.291781 3.748841 4.557406 6.651518 45 H 8.034284 6.818254 7.356716 9.205903 11.167297 46 H 5.409359 4.673336 4.710944 6.088204 9.580725 47 H 9.744485 8.545447 8.813021 10.686979 13.296083 48 H 7.740088 6.971236 6.776925 8.169663 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423338 7.520673 0.000000 44 H 5.466319 4.165387 9.284469 0.000000 45 H 11.572422 9.170735 2.215659 10.156768 0.000000 46 H 8.519713 8.394406 4.799358 8.135873 4.297713 47 H 13.148646 11.230415 4.669997 11.550432 2.454574 48 H 10.575240 10.625097 6.335721 9.833296 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935829 0.0605729 0.0594234 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 3101.9884441169 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3360 2959. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000327 -0.000004358 -0.000002071 2 9 -0.000000222 -0.000003077 -0.000001975 3 9 0.000000362 0.000002022 -0.000002551 4 8 0.000000150 0.000001797 0.000000679 5 7 -0.000000021 -0.000001515 0.000003152 6 7 0.000000028 -0.000000297 -0.000001247 7 7 -0.000000375 0.000000221 0.000004283 8 7 -0.000000318 -0.000001573 0.000005129 9 7 0.000000216 0.000003284 0.000002574 10 6 0.000000070 0.000000043 -0.000000309 11 6 0.000000026 -0.000000474 -0.000002427 12 6 -0.000000168 -0.000001934 0.000001364 13 6 0.000000171 0.000000586 -0.000001001 14 6 0.000000307 0.000001521 -0.000003854 15 6 -0.000000032 -0.000001281 -0.000001823 16 6 -0.000000100 -0.000001003 -0.000001843 17 6 0.000000230 0.000002659 -0.000000703 18 6 -0.000000201 -0.000001640 -0.000000925 19 6 -0.000000033 -0.000000555 -0.000002401 20 6 0.000000350 0.000003161 -0.000001129 21 6 -0.000000630 -0.000002658 0.000003406 22 6 -0.000000418 -0.000003626 -0.000001087 23 6 0.000000243 0.000001575 -0.000002096 24 6 -0.000000057 -0.000000544 -0.000000181 25 6 -0.000000095 0.000000056 0.000005548 26 6 -0.000000058 -0.000001745 0.000000410 27 6 0.000000242 0.000001776 0.000000030 28 6 -0.000000068 -0.000000772 0.000000774 29 6 0.000000401 0.000002746 0.000001069 30 6 0.000000147 0.000001460 0.000001190 31 6 -0.000000059 0.000002512 0.000002170 32 1 -0.000000061 -0.000001773 -0.000003260 33 1 -0.000000289 -0.000002000 0.000001999 34 1 -0.000000373 -0.000003447 0.000000540 35 1 0.000000397 0.000002785 -0.000003036 36 1 0.000000370 0.000002148 -0.000004281 37 1 0.000000308 0.000001081 -0.000005378 38 1 0.000000115 0.000001976 0.000002177 39 1 0.000000406 0.000003910 0.000000024 40 1 -0.000000061 -0.000001822 -0.000003012 41 1 0.000000530 0.000004809 -0.000000946 42 1 -0.000000508 -0.000004112 0.000002614 43 1 -0.000000435 -0.000005041 -0.000000996 44 1 -0.000000145 0.000001265 0.000006839 45 1 -0.000000385 -0.000003534 0.000000175 46 1 0.000000262 0.000002695 -0.000000114 47 1 -0.000000269 -0.000001782 0.000001368 48 1 0.000000375 0.000004474 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006839 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000044 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 20 21 29 DE= -7.28D-11 DEPred=-1.43D-12 R= 5.07D+01 Trust test= 5.07D+01 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00233 0.00286 0.00441 0.00546 Eigenvalues --- 0.00727 0.00979 0.01354 0.01427 0.01534 Eigenvalues --- 0.01568 0.01804 0.01903 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02129 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02395 Eigenvalues --- 0.02464 0.02468 0.02800 0.03035 0.04017 Eigenvalues --- 0.04858 0.04969 0.05119 0.05483 0.05629 Eigenvalues --- 0.05676 0.05852 0.06472 0.06691 0.07086 Eigenvalues --- 0.07834 0.08080 0.08336 0.09268 0.12621 Eigenvalues --- 0.14527 0.14785 0.15703 0.15992 0.15997 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16039 0.16044 0.16096 0.16411 0.17196 Eigenvalues --- 0.17664 0.19347 0.19714 0.20347 0.21913 Eigenvalues --- 0.22469 0.22728 0.23235 0.23753 0.23939 Eigenvalues --- 0.24245 0.24438 0.24816 0.24943 0.24967 Eigenvalues --- 0.25068 0.25502 0.25989 0.26320 0.27088 Eigenvalues --- 0.27746 0.28746 0.29456 0.30421 0.31981 Eigenvalues --- 0.32619 0.33490 0.33729 0.34005 0.34406 Eigenvalues --- 0.34507 0.34524 0.34594 0.34954 0.35267 Eigenvalues --- 0.35335 0.35376 0.35420 0.35533 0.35590 Eigenvalues --- 0.35667 0.35819 0.35900 0.36399 0.36632 Eigenvalues --- 0.36896 0.40946 0.41498 0.42164 0.42203 Eigenvalues --- 0.42718 0.43051 0.44850 0.45113 0.45906 Eigenvalues --- 0.46540 0.46692 0.47070 0.47368 0.47492 Eigenvalues --- 0.47881 0.48301 0.48809 0.50404 0.50628 Eigenvalues --- 0.52176 0.52996 0.54712 0.55259 0.59269 Eigenvalues --- 0.62536 0.62983 1.21996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.02519157D-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= 1.32305061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000392 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89786 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 0.00000 0.00000 -0.00000 -0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07336 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A84 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D2 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00650 D4 -3.13642 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 -0.00000 0.00000 -0.00000 -0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 -0.00000 -0.00000 -0.80396 D7 1.31909 0.00000 0.00000 -0.00000 -0.00000 1.31909 D8 3.00415 0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 0.00000 0.00000 0.00000 0.00000 0.01596 D10 -1.03730 0.00000 0.00000 0.00000 0.00000 -1.03730 D11 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-3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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=-2.137565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457134 2.590300 2 9 0 -3.561220 -1.044533 1.720198 3 9 0 -6.948467 -0.992499 -1.519591 4 8 0 -0.807964 0.396976 -1.196142 5 7 0 -2.255498 1.996878 0.865947 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029990 2.790302 -0.216730 8 7 0 -3.936928 3.410368 0.845891 9 7 0 8.793496 0.589427 -1.734736 10 6 0 -1.523646 -0.146203 -0.106726 11 6 0 -0.842413 -1.501573 0.249886 12 6 0 -1.426839 0.829495 1.088579 13 6 0 -2.985992 -0.386918 -0.484877 14 6 0 -0.759861 -2.411121 -0.971221 15 6 0 0.517002 -1.309900 0.857778 16 6 0 -3.939268 -0.822875 0.435769 17 6 0 -3.439739 -0.164643 -1.786895 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033544 0.123073 20 6 0 -4.766593 -0.363461 -2.154540 21 6 0 -3.398354 2.372217 1.469227 22 6 0 2.417464 -1.094122 2.365327 23 6 0 -5.661034 -0.795930 -1.187262 24 6 0 3.997932 -0.576518 0.456187 25 6 0 -3.067696 3.617781 -0.173472 26 6 0 5.138160 -0.428329 1.262852 27 6 0 4.130929 -0.412519 -0.931877 28 6 0 6.369391 -0.129017 0.707636 29 6 0 5.357837 -0.113193 -1.499511 30 6 0 6.490290 0.031072 -0.682843 31 6 0 7.754765 0.337878 -1.259978 32 1 0 -1.481428 -1.970428 1.006734 33 1 0 -0.386718 1.149851 1.197313 34 1 0 -1.753143 0.369436 2.022097 35 1 0 -0.119316 -1.965826 -1.733874 36 1 0 -1.751782 -2.572785 -1.400848 37 1 0 -0.343381 -3.382356 -0.695409 38 1 0 -1.066910 1.333379 -1.264871 39 1 0 -2.718390 0.168885 -2.525223 40 1 0 -5.976048 -1.367664 0.874751 41 1 0 -5.107007 -0.188740 -3.168411 42 1 0 -3.781570 1.871230 2.347616 43 1 0 3.091540 -1.057681 3.209262 44 1 0 -3.188793 4.403064 -0.906439 45 1 0 5.064399 -0.547701 2.339266 46 1 0 3.252311 -0.524467 -1.557674 47 1 0 7.243062 -0.017188 1.340811 48 1 0 5.449591 0.010664 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428368 0.000000 3 F 8.749041 4.687471 0.000000 4 O 4.498563 4.261855 6.304049 0.000000 5 N 4.899379 3.418309 6.054018 2.984502 0.000000 6 N 2.573582 5.381998 8.719532 3.123795 4.943793 7 N 5.806096 4.560956 6.340225 2.860176 1.361090 8 N 6.986253 4.555405 5.835247 4.800088 2.196717 9 N 9.349465 12.932340 15.822712 9.618480 11.437864 10 C 3.770001 2.880340 5.669311 1.412115 2.464649 11 C 2.837431 3.124519 6.377626 2.386770 3.823022 12 C 3.503034 2.909726 6.372644 2.406248 1.448801 13 C 4.964207 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118121 6.372759 2.817501 5.004255 15 C 1.755828 4.176851 7.841292 2.981199 4.315275 16 C 5.209460 1.357133 3.592699 3.735803 3.312271 17 C 6.203070 3.617826 3.614965 2.755113 3.621074 18 C 2.543162 6.290647 9.970321 4.343081 5.731332 19 C 6.531902 2.340440 2.347468 4.869726 4.339878 20 C 7.366537 4.114654 2.357844 4.143372 4.582591 21 C 5.763891 3.429824 5.732159 4.209025 1.345715 22 C 1.710460 6.013594 10.140196 5.030986 5.799912 23 C 7.480105 3.595045 1.344085 4.997539 4.859334 24 C 3.975739 7.678382 11.131055 5.174410 6.774633 25 C 6.932061 5.056355 6.174715 4.065197 2.089829 26 C 4.688127 8.733160 12.415588 6.487231 7.791362 27 C 4.985196 8.161012 11.110122 5.011765 7.058598 28 C 6.063034 10.023996 13.530391 7.444156 8.884435 29 C 6.297778 9.528038 12.337695 6.194304 8.246857 30 C 6.763945 10.390592 13.503631 7.325427 9.096810 31 C 8.182724 11.783210 14.765579 8.563171 10.367121 32 H 2.792925 2.385760 6.101408 3.303152 4.044567 33 H 3.170875 3.894380 7.418071 2.544188 2.078363 34 H 3.159275 2.315081 6.433492 3.354278 2.058545 35 H 4.442130 4.962469 6.901492 2.519171 5.198592 36 H 4.846535 3.917977 5.432950 3.122847 5.125808 37 H 3.965150 4.653500 7.072330 3.840563 5.918630 38 H 5.098158 4.559242 6.329874 0.973975 2.528509 39 H 6.396867 4.495148 4.500408 2.338420 3.880189 40 H 6.952792 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599156 4.765992 5.402229 42 H 5.636795 2.990632 5.760683 4.855304 2.130734 43 H 2.444027 6.817383 11.098110 6.060507 6.588799 44 H 7.884883 6.059228 6.604787 4.669156 3.130835 45 H 4.405428 8.662066 12.625275 6.919260 7.888373 46 H 4.927606 7.578861 10.211581 4.179186 6.524345 47 H 6.756442 10.859646 14.509743 8.451431 9.721348 48 H 7.127399 10.037104 12.483140 6.418970 8.668494 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620402 11.148814 13.292142 0.000000 10 C 3.259168 2.981870 4.402340 10.470673 0.000000 11 C 2.489785 4.477529 5.835958 10.057920 1.558294 12 C 3.659954 2.431541 3.608372 10.605847 1.545999 13 C 4.680330 3.328749 4.134561 11.885779 1.529509 14 C 2.976473 5.407152 6.876437 10.042553 2.541766 15 C 1.301291 4.945038 6.489881 8.878566 2.539430 16 C 5.548574 4.138375 4.253064 12.993420 2.566595 17 C 5.484092 3.631048 4.467601 12.256566 2.548475 18 C 1.377935 6.116901 7.904880 6.863497 4.428012 19 C 6.872886 5.024721 4.696084 14.280174 3.858790 20 C 6.819272 4.603295 4.892108 13.600009 3.841542 21 C 6.175852 2.211259 1.325280 12.731258 3.512919 22 C 2.318807 6.444813 7.935830 7.765220 4.747836 23 C 7.395683 5.194947 4.979880 14.531084 4.325238 24 C 2.452589 6.937157 8.888708 5.399723 5.566854 25 C 6.593356 1.327941 1.355612 12.340841 4.068921 26 C 3.742588 7.995694 9.862386 4.835581 6.806981 27 C 2.837170 6.980432 9.103035 4.836115 5.720666 28 C 4.878959 8.940161 10.898007 3.515342 7.934955 29 C 4.221680 8.040883 10.213179 3.514650 7.021093 30 C 5.078938 8.968043 11.067228 2.592874 8.036573 31 C 6.469143 10.141212 12.270719 1.169459 9.362331 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110527 2.718628 4.223437 9.653358 2.161684 34 H 4.064624 3.309015 3.924238 11.197937 2.202371 35 H 2.751559 5.345386 7.080452 9.271869 2.816164 36 H 4.023483 5.499294 6.754318 11.014262 2.759547 37 H 3.183876 6.416814 7.837748 10.016876 3.494605 38 H 3.847876 2.036847 4.123857 9.899589 1.933668 39 H 5.242333 3.560177 4.832852 11.546655 2.715846 40 H 7.614630 5.835356 5.195039 15.125444 4.720079 41 H 7.550458 5.201456 5.517000 13.995891 4.713406 42 H 6.478840 3.238610 2.155982 13.283106 3.897698 43 H 3.361848 7.264604 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601792 4.909998 45 H 4.100890 8.246559 9.945871 5.638858 7.038921 46 H 2.460554 6.378756 8.540796 5.654807 5.005807 47 H 5.844778 9.813126 11.704070 3.497258 8.886348 48 H 4.853571 8.320131 10.552559 3.495724 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545356 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047883 0.000000 15 C 1.501426 2.899793 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822404 4.502624 17 C 3.561175 3.648072 1.396619 3.590785 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842985 5.841968 20 C 4.740860 4.805717 2.441078 4.652639 6.155175 21 C 4.798529 2.532145 3.406081 5.983123 5.409424 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164980 6.527977 24 C 4.932263 5.639586 7.049592 5.295267 3.579944 25 C 5.598116 3.472712 4.017619 6.504627 6.180257 26 C 6.159967 6.686681 8.310121 6.611292 4.721901 27 C 5.226541 6.042651 7.130991 5.283539 4.131420 28 C 7.355512 7.864163 9.434606 7.671557 5.972226 29 C 6.590226 7.322479 8.409750 6.556355 5.515669 30 C 7.549007 8.152076 9.487562 7.655857 6.312835 31 C 8.920467 9.489956 10.793052 8.952051 7.719150 32 H 1.095894 2.801650 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054401 35 H 2.161875 4.182066 3.502967 1.090974 2.748054 36 H 2.167803 4.228279 2.672133 1.092988 3.441460 37 H 2.163322 4.700658 4.000046 1.092166 2.729052 38 H 3.222087 2.433552 2.692710 3.768526 3.741837 39 H 3.743121 3.894108 2.131559 3.592658 4.909100 40 H 5.173258 5.056533 3.427956 5.630722 6.493329 41 H 5.620948 5.718602 3.426271 5.353905 7.006902 42 H 4.941145 2.866207 3.708799 6.203542 5.551299 43 H 4.942766 5.336148 7.143738 5.843076 3.495903 44 H 6.458121 4.455893 4.812771 7.234434 7.034440 45 H 6.337649 6.752559 8.532902 6.953679 4.842992 46 H 4.581351 5.543493 6.331370 4.472238 3.732724 47 H 8.292673 8.714797 10.397278 8.667363 6.866172 48 H 7.060263 7.833653 8.699380 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656020 6.785451 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757757 1.391126 8.125539 2.427335 0.000000 21 C 3.401358 4.127918 6.923523 4.113617 4.742120 22 C 6.648669 7.239593 1.376698 8.009935 8.519021 23 C 2.366313 2.385840 8.640816 1.387369 1.386608 24 C 7.941048 7.779461 1.463898 9.287157 9.147578 25 C 4.566206 4.128957 7.413987 5.155741 4.760376 26 C 9.123564 9.107735 2.503405 10.489832 10.477924 27 C 8.195543 7.622829 2.482200 9.482271 8.981270 28 C 10.335559 10.121413 3.772486 11.691091 11.500311 29 C 9.522873 8.802419 3.759234 10.792267 10.148683 30 C 10.524077 9.993134 4.270643 11.837826 11.359531 31 C 11.873218 11.218159 5.694047 13.171558 12.572848 32 H 2.771977 3.860079 4.307505 4.003369 4.834077 33 H 4.134272 4.467027 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724658 4.237561 5.202145 35 H 4.539352 3.777867 4.083896 5.555847 4.933732 36 H 3.349692 2.966038 5.334028 4.133214 3.812905 37 H 4.556414 4.597005 4.285214 5.520690 5.550458 38 H 3.973921 2.854277 4.934473 5.021096 4.166345 39 H 3.352850 1.084765 6.559264 3.870424 2.148473 40 H 2.153596 3.868395 8.680029 1.082753 3.412888 41 H 3.841335 2.165398 8.883670 3.402173 1.083672 42 H 3.307299 4.621235 7.160113 3.950652 5.121867 43 H 7.561723 8.271440 2.221415 8.914806 9.539527 44 H 5.447493 4.658554 8.147610 5.912386 5.173681 45 H 9.206792 9.460037 2.733649 10.582460 10.810949 46 H 7.468712 6.705636 2.674490 8.703319 8.042698 47 H 11.247788 11.132230 4.647639 12.615165 12.512761 48 H 9.894481 8.925781 4.628870 11.104675 10.231610 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713153 8.830172 0.000000 24 C 8.026602 2.531918 9.800239 0.000000 25 C 2.087876 7.663844 5.218623 8.240857 0.000000 26 C 8.986530 3.010136 11.079746 1.404559 9.261215 27 C 8.379151 3.777843 9.802794 1.404032 8.284848 28 C 10.111629 4.392846 12.196989 2.426376 10.191833 29 C 9.574004 4.954290 11.044417 2.426678 9.309573 30 C 10.387380 5.210117 12.189875 2.806850 10.221499 31 C 11.661010 6.609103 13.463821 4.230264 11.360630 32 H 4.769389 4.220787 4.864378 5.680622 5.927665 33 H 3.261605 3.776653 6.106609 4.770197 3.893247 34 H 2.650192 4.433257 5.189381 6.035045 4.135253 35 H 6.311146 4.898834 5.690174 4.866033 6.504188 36 H 5.949922 5.809744 4.299428 6.363401 6.446797 37 H 6.865393 4.714487 5.933713 5.295838 7.529690 38 H 3.740335 5.586766 5.064184 5.679998 3.226885 39 H 4.612229 7.203448 3.373450 7.386028 4.188990 40 H 4.580897 8.529225 2.162871 10.014059 5.866169 41 H 5.566479 9.384009 2.144896 9.807548 5.255289 42 H 1.081392 6.871800 4.810560 8.371955 3.148959 43 H 7.543915 1.080710 9.798240 2.938109 8.440321 44 H 3.132419 8.506093 5.763713 8.848842 1.081007 45 H 8.994503 2.702873 11.293048 2.164293 9.476078 46 H 7.860296 4.051100 8.925168 2.148091 7.682234 47 H 10.907131 5.049339 13.172445 3.409733 11.037110 48 H 10.010304 5.899637 11.225777 3.410383 9.555904 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404876 1.403641 0.000000 31 C 3.714615 3.715229 2.451277 2.450735 1.423415 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746236 5.232933 6.893497 6.470553 7.216640 34 H 6.978749 6.630213 8.243289 7.949886 8.682475 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284344 8.739059 7.523696 8.673370 37 H 6.527507 5.375436 7.590393 6.621019 7.638764 38 H 6.927906 5.493321 7.831217 6.589765 7.690646 39 H 8.742513 7.056200 9.650279 8.145986 9.392185 40 H 11.160582 10.311508 12.408547 11.647650 12.640892 41 H 11.164987 9.507451 12.113423 10.597353 11.862700 42 H 9.275034 8.864436 10.475329 10.112718 10.866507 43 H 2.893657 4.318055 4.226683 5.310433 5.280660 44 H 9.868451 8.761782 10.700648 9.684688 10.623039 45 H 1.085522 3.404411 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873861 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542911 3.312227 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286117 4.714887 0.000000 36 H 9.943150 2.496472 4.740449 4.513670 1.773203 37 H 8.929661 2.487164 4.911739 4.842336 1.770642 38 H 8.877668 4.030776 2.560994 3.493460 3.464484 39 H 10.550657 4.310621 4.500695 4.652961 3.455200 40 H 14.000041 4.536778 6.138610 4.708168 6.439257 41 H 13.013247 5.809567 6.567533 6.204945 5.485707 42 H 12.184126 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188158 5.963969 44 H 11.679563 6.869988 4.781296 5.187251 7.118223 45 H 4.580052 6.829908 5.822406 6.886262 6.743326 46 H 4.593947 5.574520 4.861669 6.218391 3.671027 47 H 2.674325 8.946703 7.719853 9.030246 8.213130 48 H 2.673212 8.048687 7.041221 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116939 4.647602 2.381579 0.000000 40 H 4.947231 6.184766 5.997770 4.953095 0.000000 41 H 4.479451 6.245562 4.718336 2.499416 4.300262 42 H 6.157945 6.977199 4.550684 5.269999 4.180370 43 H 6.856123 5.696425 6.559554 8.254942 9.368414 44 H 7.139462 8.291784 3.748843 4.557413 6.651521 45 H 8.034285 6.818255 7.356712 9.205897 11.167301 46 H 5.409358 4.673333 4.710944 6.088198 9.580725 47 H 9.744485 8.545448 8.813016 10.686972 13.296085 48 H 7.740087 6.971234 6.776924 8.169655 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035463 0.000000 43 H 10.423337 7.520678 0.000000 44 H 5.466327 4.165387 9.284467 0.000000 45 H 11.572417 9.170739 2.215659 10.156764 0.000000 46 H 8.519706 8.394411 4.799359 8.135877 4.297713 47 H 13.148640 11.230418 4.669997 11.550427 2.454574 48 H 10.575231 10.625102 6.335721 9.833297 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935824 0.0605729 0.0594234 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 3101.9881839713 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1627 1463. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2070 97. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000375 -0.000004033 -0.000002089 2 9 -0.000000247 -0.000003017 -0.000002277 3 9 0.000000233 0.000002005 -0.000002587 4 8 0.000000159 0.000001930 0.000000729 5 7 -0.000000504 -0.000001682 0.000002992 6 7 0.000000022 -0.000000209 -0.000001168 7 7 0.000000083 0.000000182 0.000004535 8 7 -0.000000382 -0.000001761 0.000005042 9 7 0.000000306 0.000003381 0.000002574 10 6 -0.000000011 0.000000045 -0.000000306 11 6 0.000000069 -0.000000487 -0.000002342 12 6 -0.000000351 -0.000001826 0.000001236 13 6 -0.000000040 0.000000544 -0.000000861 14 6 0.000000285 0.000001458 -0.000003898 15 6 -0.000000130 -0.000001526 -0.000001874 16 6 0.000000030 -0.000000977 -0.000001729 17 6 0.000000364 0.000002671 -0.000000582 18 6 -0.000000037 -0.000001456 -0.000000710 19 6 0.000000177 -0.000000551 -0.000002269 20 6 0.000000380 0.000003208 -0.000001262 21 6 -0.000000156 -0.000002609 0.000003562 22 6 -0.000000198 -0.000003828 -0.000001340 23 6 0.000000186 0.000001532 -0.000002020 24 6 -0.000000038 -0.000000522 0.000000035 25 6 -0.000000329 0.000000096 0.000005556 26 6 -0.000000342 -0.000001806 0.000000272 27 6 0.000000054 0.000001689 0.000000334 28 6 -0.000000196 -0.000000828 0.000001311 29 6 0.000000072 0.000002722 0.000000688 30 6 0.000000113 0.000001505 0.000001368 31 6 0.000000383 0.000002468 0.000001871 32 1 -0.000000047 -0.000001747 -0.000003284 33 1 -0.000000268 -0.000002006 0.000001985 34 1 -0.000000355 -0.000003410 0.000000438 35 1 0.000000395 0.000002782 -0.000003030 36 1 0.000000382 0.000002131 -0.000004294 37 1 0.000000313 0.000001080 -0.000005373 38 1 0.000000130 0.000001944 0.000002183 39 1 0.000000389 0.000003907 0.000000003 40 1 -0.000000088 -0.000001823 -0.000003037 41 1 0.000000510 0.000004811 -0.000000984 42 1 -0.000000501 -0.000004048 0.000002604 43 1 -0.000000515 -0.000005090 -0.000001085 44 1 -0.000000116 0.000001229 0.000006808 45 1 -0.000000345 -0.000003526 0.000000050 46 1 0.000000287 0.000002704 -0.000000148 47 1 -0.000000186 -0.000001762 0.000001337 48 1 0.000000438 0.000004501 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006808 RMS 0.000002062 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 0.000000052 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 20 21 30 DE= 4.32D-11 DEPred=-2.14D-12 R=-2.02D+01 Trust test=-2.02D+01 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00234 0.00287 0.00439 0.00548 Eigenvalues --- 0.00728 0.00983 0.01348 0.01430 0.01533 Eigenvalues --- 0.01568 0.01804 0.01904 0.02030 0.02042 Eigenvalues --- 0.02109 0.02119 0.02128 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02393 Eigenvalues --- 0.02464 0.02489 0.02827 0.03048 0.04017 Eigenvalues --- 0.04883 0.04981 0.05126 0.05486 0.05629 Eigenvalues --- 0.05676 0.05855 0.06471 0.06702 0.07081 Eigenvalues --- 0.07833 0.08084 0.08325 0.09269 0.12618 Eigenvalues --- 0.14534 0.14741 0.15701 0.15994 0.15998 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16010 Eigenvalues --- 0.16037 0.16048 0.16088 0.16405 0.17195 Eigenvalues --- 0.17669 0.19340 0.19651 0.20340 0.21905 Eigenvalues --- 0.22463 0.22706 0.23234 0.23752 0.23926 Eigenvalues --- 0.24248 0.24432 0.24815 0.24941 0.24970 Eigenvalues --- 0.25071 0.25526 0.25975 0.26367 0.27078 Eigenvalues --- 0.27751 0.28785 0.29446 0.30472 0.31947 Eigenvalues --- 0.32619 0.33469 0.33689 0.34017 0.34414 Eigenvalues --- 0.34505 0.34524 0.34586 0.34951 0.35268 Eigenvalues --- 0.35345 0.35376 0.35420 0.35533 0.35589 Eigenvalues --- 0.35667 0.35823 0.35911 0.36389 0.36636 Eigenvalues --- 0.36899 0.41038 0.41524 0.42159 0.42243 Eigenvalues --- 0.42796 0.43114 0.44953 0.45072 0.45868 Eigenvalues --- 0.46406 0.46689 0.47075 0.47267 0.47453 Eigenvalues --- 0.47870 0.48245 0.48790 0.50349 0.50685 Eigenvalues --- 0.52150 0.52995 0.54704 0.55240 0.59287 Eigenvalues --- 0.62516 0.62975 1.22022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.59992564D-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= 1.32505477D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.616126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761175 -1.457131 2.590298 2 9 0 -3.561215 -1.044534 1.720199 3 9 0 -6.948471 -0.992499 -1.519581 4 8 0 -0.807966 0.396976 -1.196146 5 7 0 -2.255496 1.996878 0.865944 6 7 0 1.600499 -1.023719 0.196345 7 7 0 -2.029990 2.790301 -0.216734 8 7 0 -3.936927 3.410366 0.845889 9 7 0 8.793500 0.589428 -1.734729 10 6 0 -1.523646 -0.146203 -0.106730 11 6 0 -0.842412 -1.501573 0.249883 12 6 0 -1.426837 0.829495 1.088575 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411121 -0.971225 15 6 0 0.517002 -1.309899 0.857776 16 6 0 -3.939266 -0.822875 0.435771 17 6 0 -3.439744 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033544 0.123079 20 6 0 -4.766598 -0.363461 -2.154535 21 6 0 -3.398351 2.372218 1.469227 22 6 0 2.417462 -1.094123 2.365326 23 6 0 -5.661037 -0.795930 -1.187255 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067698 3.617779 -0.173476 26 6 0 5.138159 -0.428332 1.262853 27 6 0 4.130930 -0.412516 -0.931875 28 6 0 6.369391 -0.129020 0.707639 29 6 0 5.357838 -0.113190 -1.499508 30 6 0 6.490292 0.031071 -0.682840 31 6 0 7.754767 0.337877 -1.259974 32 1 0 -1.481428 -1.970428 1.006730 33 1 0 -0.386716 1.149851 1.197306 34 1 0 -1.753139 0.369437 2.022093 35 1 0 -0.119315 -1.965826 -1.733877 36 1 0 -1.751780 -2.572785 -1.400852 37 1 0 -0.343380 -3.382356 -0.695413 38 1 0 -1.066912 1.333379 -1.264875 39 1 0 -2.718396 0.168886 -2.525224 40 1 0 -5.976045 -1.367665 0.874758 41 1 0 -5.107015 -0.188739 -3.168406 42 1 0 -3.781564 1.871232 2.347617 43 1 0 3.091538 -1.057683 3.209262 44 1 0 -3.188796 4.403060 -0.906445 45 1 0 5.064398 -0.547706 2.339267 46 1 0 3.252312 -0.524461 -1.557673 47 1 0 7.243063 -0.017193 1.340815 48 1 0 5.449593 0.010669 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428359 0.000000 3 F 8.749036 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899375 3.418309 6.054017 2.984501 0.000000 6 N 2.573582 5.381994 8.719534 3.123798 4.943791 7 N 5.806093 4.560956 6.340224 2.860174 1.361090 8 N 6.986248 4.555405 5.835243 4.800086 2.196716 9 N 9.349465 12.932337 15.822719 9.618485 11.437864 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124516 6.377626 2.386770 3.823021 12 C 3.503031 2.909726 6.372643 2.406247 1.448801 13 C 4.964205 2.371855 4.139876 2.421610 2.835634 14 C 3.988494 4.118120 6.372762 2.817501 5.004255 15 C 1.755828 4.176846 7.841292 2.981201 4.315273 16 C 5.209454 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755114 3.621072 18 C 2.543161 6.290642 9.970321 4.343084 5.731330 19 C 6.531896 2.340440 2.347469 4.869726 4.339877 20 C 7.366535 4.114653 2.357844 4.143373 4.582589 21 C 5.763885 3.429826 5.732159 4.209024 1.345714 22 C 1.710460 6.013587 10.140194 5.030989 5.799911 23 C 7.480101 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678377 11.131058 5.174414 6.774631 25 C 6.932057 5.056355 6.174712 4.065195 2.089829 26 C 4.688126 8.733155 12.415590 6.487236 7.791362 27 C 4.985196 8.161008 11.110127 5.011768 7.058595 28 C 6.063033 10.023991 13.530394 7.444161 8.884435 29 C 6.297778 9.528034 12.337700 6.194307 8.246854 30 C 6.763945 10.390588 13.503636 7.325431 9.096809 31 C 8.182724 11.783206 14.765586 8.563176 10.367120 32 H 2.792925 2.385756 6.101406 3.303152 4.044566 33 H 3.170873 3.894379 7.418070 2.544187 2.078363 34 H 3.159270 2.315080 6.433490 3.354277 2.058545 35 H 4.442130 4.962469 6.901498 2.519172 5.198592 36 H 4.846535 3.917979 5.432955 3.122846 5.125808 37 H 3.965151 4.653499 7.072333 3.840563 5.918630 38 H 5.098157 4.559242 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338422 3.880187 40 H 6.952785 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765993 5.402227 42 H 5.636788 2.990636 5.760684 4.855304 2.130734 43 H 2.444027 6.817376 11.098108 6.060511 6.588798 44 H 7.884880 6.059227 6.604782 4.669153 3.130835 45 H 4.405428 8.662060 12.625275 6.919265 7.888373 46 H 4.927606 7.578857 10.211586 4.179188 6.524340 47 H 6.756441 10.859640 14.509746 8.451437 9.721348 48 H 7.127399 10.037101 12.483147 6.418972 8.668491 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123630 2.269373 0.000000 9 N 7.620403 11.148815 13.292142 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477527 5.835956 10.057921 1.558294 12 C 3.659951 2.431540 3.608372 10.605846 1.545998 13 C 4.680331 3.328748 4.134558 11.885783 1.529509 14 C 2.976474 5.407151 6.876436 10.042554 2.541766 15 C 1.301291 4.945036 6.489879 8.878567 2.539430 16 C 5.548573 4.138374 4.253062 12.993421 2.566595 17 C 5.484096 3.631047 4.467597 12.256574 2.548475 18 C 1.377935 6.116900 7.904877 6.863498 4.428013 19 C 6.872886 5.024721 4.696081 14.280177 3.858789 20 C 6.819275 4.603294 4.892103 13.600018 3.841542 21 C 6.175849 2.211259 1.325280 12.731256 3.512919 22 C 2.318807 6.444813 7.935829 7.765220 4.747836 23 C 7.395685 5.194947 4.979876 14.531090 4.325238 24 C 2.452588 6.937157 8.888706 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340844 4.068919 26 C 3.742588 7.995696 9.862386 4.835581 6.806983 27 C 2.837169 6.980430 9.103032 4.836116 5.720667 28 C 4.878959 8.940163 10.898008 3.515342 7.934957 29 C 4.221679 8.040882 10.213178 3.514651 7.021094 30 C 5.078938 8.968044 11.067228 2.592875 8.036575 31 C 6.469144 10.141214 12.270720 1.169459 9.362332 32 H 3.324343 4.945940 5.916781 10.938126 2.137609 33 H 3.110523 2.718628 4.223437 9.653355 2.161683 34 H 4.064620 3.309015 3.924237 11.197933 2.202371 35 H 2.751560 5.345386 7.080452 9.271870 2.816165 36 H 4.023484 5.499294 6.754318 11.014263 2.759547 37 H 3.183877 6.416813 7.837746 10.016877 3.494605 38 H 3.847877 2.036846 4.123855 9.899593 1.933667 39 H 5.242338 3.560175 4.832847 11.546666 2.715847 40 H 7.614629 5.835356 5.195037 15.125445 4.720079 41 H 7.550463 5.201455 5.516994 13.995903 4.713407 42 H 6.478836 3.238610 2.155982 13.283102 3.897699 43 H 3.361847 7.264605 8.657270 7.724531 5.755565 44 H 7.321436 2.102266 2.148445 12.601796 4.909996 45 H 4.100889 8.246562 9.945872 5.638858 7.038923 46 H 2.460553 6.378753 8.540792 5.654808 5.005806 47 H 5.844778 9.813129 11.704072 3.497258 8.886350 48 H 4.853571 8.320129 10.552557 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047886 0.000000 15 C 1.501426 2.899791 3.863365 2.487631 0.000000 16 C 3.175797 3.077138 1.395127 3.822406 4.502622 17 C 3.561176 3.648072 1.396619 3.590789 4.895072 18 C 3.667798 4.463751 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842988 5.841965 20 C 4.740861 4.805717 2.441078 4.652644 6.155176 21 C 4.798528 2.532145 3.406081 5.983124 5.409422 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164983 6.527977 24 C 4.932263 5.639584 7.049593 5.295267 3.579944 25 C 5.598114 3.472711 4.017616 6.504625 6.180256 26 C 6.159967 6.686679 8.310123 6.611292 4.721901 27 C 5.226541 6.042647 7.130993 5.283540 4.131420 28 C 7.355512 7.864162 9.434608 7.671557 5.972226 29 C 6.590227 7.322476 8.409752 6.556355 5.515669 30 C 7.549008 8.152074 9.487565 7.655858 6.312835 31 C 8.920468 9.489954 10.793055 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054398 35 H 2.161875 4.182065 3.502970 1.090974 2.748054 36 H 2.167803 4.228279 2.672136 1.092988 3.441461 37 H 2.163322 4.700657 4.000048 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768527 3.741838 39 H 3.743123 3.894108 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630724 6.493326 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708800 6.203544 5.551297 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458119 4.455892 4.812767 7.234431 7.034438 45 H 6.337649 6.752558 8.532903 6.953678 4.842991 46 H 4.581351 5.543488 6.331372 4.472240 3.732724 47 H 8.292673 8.714796 10.397280 8.667363 6.866172 48 H 7.060263 7.833650 8.699383 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656017 6.785454 0.000000 19 C 1.385030 2.785697 8.014452 0.000000 20 C 2.757757 1.391126 8.125542 2.427335 0.000000 21 C 3.401359 4.127917 6.923519 4.113617 4.742119 22 C 6.648666 7.239595 1.376698 8.009931 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779466 1.463898 9.287156 9.147582 25 C 4.566204 4.128952 7.413986 5.155739 4.760371 26 C 9.123562 9.107740 2.503404 10.489831 10.477928 27 C 8.195543 7.622835 2.482200 9.482272 8.981276 28 C 10.335558 10.121418 3.772486 11.691091 11.500316 29 C 9.522873 8.802426 3.759234 10.792269 10.148690 30 C 10.524077 9.993140 4.270643 11.837827 11.359538 31 C 11.873218 11.218166 5.694047 13.171560 12.572856 32 H 2.771974 3.860078 4.307505 4.003366 4.834075 33 H 4.134271 4.467026 3.698076 5.457753 5.719119 34 H 2.952487 4.199793 4.724653 4.237560 5.202144 35 H 4.539354 3.777873 4.083897 5.555851 4.933738 36 H 3.349696 2.966041 5.334029 4.133218 3.812910 37 H 4.556414 4.597008 4.285215 5.520691 5.550462 38 H 3.973921 2.854279 4.934476 5.021097 4.166346 39 H 3.352850 1.084765 6.559270 3.870424 2.148473 40 H 2.153596 3.868395 8.680026 1.082753 3.412888 41 H 3.841335 2.165398 8.883675 3.402173 1.083672 42 H 3.307302 4.621235 7.160109 3.950654 5.121867 43 H 7.561719 8.271442 2.221415 8.914802 9.539527 44 H 5.447490 4.658548 8.147610 5.912383 5.173674 45 H 9.206790 9.460041 2.733649 10.582458 10.810952 46 H 7.468713 6.705642 2.674490 8.703321 8.042704 47 H 11.247787 11.132236 4.647639 12.615164 12.512767 48 H 9.894482 8.925788 4.628870 11.104678 10.231619 21 22 23 24 25 21 C 0.000000 22 C 6.829509 0.000000 23 C 4.713153 8.830170 0.000000 24 C 8.026599 2.531918 9.800242 0.000000 25 C 2.087876 7.663844 5.218619 8.240857 0.000000 26 C 8.986527 3.010136 11.079748 1.404559 9.261217 27 C 8.379147 3.777843 9.802798 1.404032 8.284847 28 C 10.111627 4.392845 12.196992 2.426376 10.191836 29 C 9.574001 4.954290 11.044422 2.426678 9.309573 30 C 10.387377 5.210117 12.189879 2.806850 10.221501 31 C 11.661009 6.609103 13.463826 4.230265 11.360633 32 H 4.769389 4.220787 4.864375 5.680622 5.927663 33 H 3.261604 3.776653 6.106608 4.770194 3.893247 34 H 2.650191 4.433253 5.189380 6.035040 4.135252 35 H 6.311147 4.898834 5.690179 4.866034 6.504187 36 H 5.949924 5.809744 4.299433 6.363401 6.446795 37 H 6.865394 4.714487 5.933716 5.295839 7.529689 38 H 3.740335 5.586769 5.064185 5.680001 3.226883 39 H 4.612228 7.203452 3.373450 7.386035 4.188984 40 H 4.580898 8.529220 2.162871 10.014057 5.866168 41 H 5.566477 9.384011 2.144896 9.807554 5.255283 42 H 1.081392 6.871795 4.810562 8.371950 3.148959 43 H 7.543912 1.080710 9.798237 2.938109 8.440323 44 H 3.132419 8.506094 5.763708 8.848843 1.081007 45 H 8.994501 2.702872 11.293048 2.164293 9.476081 46 H 7.860292 4.051100 8.925172 2.148091 7.682231 47 H 10.907129 5.049339 13.172447 3.409734 11.037114 48 H 10.010301 5.899637 11.225783 3.410383 9.555902 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746234 5.232928 6.893495 6.470548 7.216637 34 H 6.978745 6.630208 8.243285 7.949881 8.682471 35 H 6.243822 4.595711 7.172040 5.786743 6.984209 36 H 7.691897 6.284345 8.739059 7.523697 8.673371 37 H 6.527507 5.375437 7.590392 6.621021 7.638764 38 H 6.927911 5.493323 7.831222 6.589767 7.690650 39 H 8.742521 7.056207 9.650287 8.145994 9.392194 40 H 11.160578 10.311508 12.408544 11.647651 12.640891 41 H 11.164993 9.507459 12.113431 10.597362 11.862710 42 H 9.275030 8.864431 10.475325 10.112714 10.866503 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868455 8.761781 10.700653 9.684689 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542908 3.312228 0.000000 34 H 10.058491 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286115 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842335 1.770642 38 H 8.877673 4.030776 2.560993 3.493458 3.464485 39 H 10.550667 4.310621 4.500695 4.652960 3.455206 40 H 14.000042 4.536775 6.138609 4.708167 6.439260 41 H 13.013258 5.809566 6.567533 6.204944 5.485715 42 H 12.184122 4.674073 3.656309 2.544771 6.692808 43 H 6.608128 5.157157 4.584695 5.188154 5.963969 44 H 11.679567 6.869985 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822407 6.886259 6.743326 46 H 4.593948 5.574520 4.861662 6.218386 3.671028 47 H 2.674326 8.946702 7.719852 9.030243 8.213130 48 H 2.673213 8.048687 7.041216 8.551428 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947235 6.184766 5.997771 4.953095 0.000000 41 H 4.479455 6.245567 4.718338 2.499416 4.300262 42 H 6.157949 6.977201 4.550684 5.270000 4.180373 43 H 6.856123 5.696424 6.559557 8.254947 9.368408 44 H 7.139458 8.291781 3.748840 4.557406 6.651519 45 H 8.034284 6.818254 7.356717 9.205904 11.167296 46 H 5.409359 4.673335 4.710945 6.088205 9.580725 47 H 9.744485 8.545447 8.813022 10.686981 13.296082 48 H 7.740088 6.971235 6.776926 8.169664 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035463 0.000000 43 H 10.423339 7.520672 0.000000 44 H 5.466319 4.165387 9.284469 0.000000 45 H 11.572422 9.170735 2.215658 10.156769 0.000000 46 H 8.519714 8.394406 4.799358 8.135874 4.297713 47 H 13.148647 11.230414 4.669997 11.550433 2.454574 48 H 10.575242 10.625097 6.335720 9.833296 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935829 0.0605729 0.0594233 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 3101.9884007725 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2466 690. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2636 201. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 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 -0.000000327 -0.000004372 -0.000002078 2 9 -0.000000291 -0.000003028 -0.000002213 3 9 0.000000257 0.000002011 -0.000002589 4 8 0.000000144 0.000001819 0.000000641 5 7 -0.000000212 -0.000001473 0.000003297 6 7 0.000000055 -0.000000310 -0.000001214 7 7 -0.000000262 -0.000000025 0.000004430 8 7 -0.000000344 -0.000001556 0.000005166 9 7 0.000000287 0.000003300 0.000002543 10 6 0.000000023 0.000000047 -0.000000260 11 6 0.000000058 -0.000000478 -0.000002404 12 6 -0.000000241 -0.000001776 0.000001376 13 6 0.000000025 0.000000522 -0.000000982 14 6 0.000000308 0.000001508 -0.000003859 15 6 -0.000000111 -0.000001291 -0.000001828 16 6 0.000000006 -0.000001021 -0.000001686 17 6 0.000000377 0.000002664 -0.000000579 18 6 -0.000000005 -0.000001610 -0.000000809 19 6 0.000000110 -0.000000544 -0.000002323 20 6 0.000000342 0.000003186 -0.000001250 21 6 -0.000000301 -0.000002821 0.000003247 22 6 -0.000000349 -0.000003590 -0.000001280 23 6 0.000000246 0.000001552 -0.000002019 24 6 0.000000003 -0.000000550 -0.000000014 25 6 -0.000000274 0.000000234 0.000005508 26 6 -0.000000327 -0.000001780 0.000000194 27 6 0.000000133 0.000001731 0.000000303 28 6 -0.000000229 -0.000000853 0.000001246 29 6 0.000000109 0.000002717 0.000000784 30 6 0.000000131 0.000001448 0.000001255 31 6 0.000000227 0.000002586 0.000002032 32 1 -0.000000050 -0.000001773 -0.000003266 33 1 -0.000000306 -0.000002031 0.000001988 34 1 -0.000000342 -0.000003434 0.000000500 35 1 0.000000399 0.000002787 -0.000003039 36 1 0.000000373 0.000002149 -0.000004281 37 1 0.000000308 0.000001079 -0.000005380 38 1 0.000000121 0.000001965 0.000002150 39 1 0.000000409 0.000003921 -0.000000000 40 1 -0.000000080 -0.000001822 -0.000003030 41 1 0.000000514 0.000004811 -0.000000966 42 1 -0.000000511 -0.000004068 0.000002564 43 1 -0.000000495 -0.000005046 -0.000001040 44 1 -0.000000140 0.000001288 0.000006819 45 1 -0.000000327 -0.000003513 0.000000100 46 1 0.000000304 0.000002708 -0.000000160 47 1 -0.000000184 -0.000001761 0.000001334 48 1 0.000000438 0.000004492 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006819 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000041 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 20 21 31 DE= -3.23D-11 DEPred=-2.62D-12 R= 1.23D+01 Trust test= 1.23D+01 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00285 0.00438 0.00547 Eigenvalues --- 0.00728 0.00980 0.01355 0.01426 0.01533 Eigenvalues --- 0.01566 0.01804 0.01906 0.02030 0.02042 Eigenvalues --- 0.02108 0.02119 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02407 Eigenvalues --- 0.02465 0.02480 0.02816 0.03148 0.04015 Eigenvalues --- 0.04865 0.04979 0.05128 0.05486 0.05629 Eigenvalues --- 0.05676 0.05853 0.06478 0.06720 0.07086 Eigenvalues --- 0.07852 0.08081 0.08355 0.09278 0.12628 Eigenvalues --- 0.14558 0.14711 0.15699 0.15994 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16016 Eigenvalues --- 0.16032 0.16048 0.16082 0.16397 0.17210 Eigenvalues --- 0.17672 0.19346 0.19633 0.20275 0.21899 Eigenvalues --- 0.22456 0.22705 0.23247 0.23764 0.23916 Eigenvalues --- 0.24247 0.24433 0.24816 0.24943 0.24969 Eigenvalues --- 0.25071 0.25543 0.25993 0.26359 0.27083 Eigenvalues --- 0.27759 0.28778 0.29446 0.30434 0.31987 Eigenvalues --- 0.32636 0.33418 0.33714 0.34044 0.34423 Eigenvalues --- 0.34511 0.34525 0.34580 0.34946 0.35280 Eigenvalues --- 0.35349 0.35377 0.35421 0.35534 0.35592 Eigenvalues --- 0.35666 0.35841 0.35915 0.36438 0.36575 Eigenvalues --- 0.36954 0.41028 0.41604 0.42120 0.42209 Eigenvalues --- 0.42724 0.43107 0.44918 0.45060 0.45852 Eigenvalues --- 0.46318 0.46687 0.47104 0.47139 0.47483 Eigenvalues --- 0.47900 0.48235 0.48808 0.50477 0.50673 Eigenvalues --- 0.52128 0.52995 0.54687 0.55284 0.59415 Eigenvalues --- 0.62500 0.62987 1.22076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.20835308D-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= 1.32189321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000335 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 3.31803 -0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 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D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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 0.000003 0.000004 YES Predicted change in Energy=-2.409652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457134 2.590298 2 9 0 -3.561219 -1.044532 1.720198 3 9 0 -6.948469 -0.992502 -1.519587 4 8 0 -0.807966 0.396977 -1.196144 5 7 0 -2.255498 1.996878 0.865946 6 7 0 1.600500 -1.023719 0.196345 7 7 0 -2.029992 2.790303 -0.216731 8 7 0 -3.936927 3.410369 0.845894 9 7 0 8.793500 0.589425 -1.734732 10 6 0 -1.523647 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829496 1.088577 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759860 -2.411119 -0.971224 15 6 0 0.517002 -1.309899 0.857776 16 6 0 -3.939267 -0.822875 0.435769 17 6 0 -3.439741 -0.164644 -1.786895 18 6 0 2.689729 -0.895495 1.030517 19 6 0 -5.271989 -1.033545 0.123075 20 6 0 -4.766595 -0.363464 -2.154539 21 6 0 -3.398353 2.372218 1.469229 22 6 0 2.417463 -1.094122 2.365326 23 6 0 -5.661035 -0.795932 -1.187260 24 6 0 3.997932 -0.576518 0.456187 25 6 0 -3.067698 3.617782 -0.173471 26 6 0 5.138159 -0.428329 1.262853 27 6 0 4.130931 -0.412520 -0.931876 28 6 0 6.369391 -0.129018 0.707638 29 6 0 5.357839 -0.113194 -1.499510 30 6 0 6.490292 0.031070 -0.682841 31 6 0 7.754767 0.337876 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149852 1.197310 34 1 0 -1.753141 0.369437 2.022095 35 1 0 -0.119316 -1.965824 -1.733877 36 1 0 -1.751781 -2.572783 -1.400851 37 1 0 -0.343380 -3.382355 -0.695413 38 1 0 -1.066913 1.333380 -1.264874 39 1 0 -2.718392 0.168884 -2.525224 40 1 0 -5.976047 -1.367664 0.874754 41 1 0 -5.107010 -0.188743 -3.168410 42 1 0 -3.781567 1.871231 2.347618 43 1 0 3.091539 -1.057682 3.209261 44 1 0 -3.188795 4.403065 -0.906438 45 1 0 5.064397 -0.547700 2.339266 46 1 0 3.252313 -0.524468 -1.557674 47 1 0 7.243062 -0.017188 1.340814 48 1 0 5.449594 0.010662 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428365 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261854 6.304049 0.000000 5 N 4.899379 3.418308 6.054019 2.984502 0.000000 6 N 2.573582 5.381998 8.719533 3.123798 4.943793 7 N 5.806096 4.560955 6.340225 2.860176 1.361090 8 N 6.986252 4.555405 5.835251 4.800089 2.196717 9 N 9.349465 12.932340 15.822716 9.618485 11.437867 10 C 3.770001 2.880340 5.669311 1.412115 2.464649 11 C 2.837430 3.124519 6.377625 2.386770 3.823022 12 C 3.503034 2.909726 6.372644 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835636 14 C 3.988494 4.118122 6.372759 2.817500 5.004255 15 C 1.755828 4.176850 7.841292 2.981200 4.315275 16 C 5.209458 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621075 18 C 2.543161 6.290646 9.970321 4.343084 5.731333 19 C 6.531899 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143372 4.582592 21 C 5.763889 3.429824 5.732162 4.209025 1.345714 22 C 1.710460 6.013592 10.140195 5.030988 5.799912 23 C 7.480103 3.595044 1.344086 4.997538 4.859335 24 C 3.975739 7.678380 11.131057 5.174413 6.774634 25 C 6.932061 5.056355 6.174718 4.065198 2.089829 26 C 4.688126 8.733158 12.415588 6.487234 7.791362 27 C 4.985196 8.161011 11.110125 5.011768 7.058600 28 C 6.063033 10.023994 13.530393 7.444160 8.884436 29 C 6.297778 9.528037 12.337698 6.194308 8.246859 30 C 6.763945 10.390591 13.503634 7.325431 9.096811 31 C 8.182724 11.783210 14.765583 8.563175 10.367123 32 H 2.792925 2.385760 6.101406 3.303152 4.044567 33 H 3.170876 3.894379 7.418071 2.544188 2.078363 34 H 3.159274 2.315080 6.433492 3.354278 2.058545 35 H 4.442130 4.962470 6.901493 2.519170 5.198592 36 H 4.846535 3.917980 5.432950 3.122846 5.125808 37 H 3.965150 4.653501 7.072330 3.840562 5.918630 38 H 5.098159 4.559242 6.329874 0.973975 2.528510 39 H 6.396867 4.495147 4.500408 2.338420 3.880190 40 H 6.952789 2.578873 2.611364 5.840517 5.016245 41 H 8.319083 5.198109 2.599157 4.765992 5.402231 42 H 5.636792 2.990632 5.760686 4.855304 2.130734 43 H 2.444027 6.817380 11.098109 6.060509 6.588799 44 H 7.884883 6.059228 6.604790 4.669157 3.130835 45 H 4.405428 8.662063 12.625274 6.919263 7.888372 46 H 4.927606 7.578861 10.211585 4.179190 6.524347 47 H 6.756441 10.859643 14.509744 8.451434 9.721348 48 H 7.127399 10.037104 12.483144 6.418974 8.668497 6 7 8 9 10 6 N 0.000000 7 N 5.281843 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148819 13.292145 0.000000 10 C 3.259169 2.981869 4.402341 10.470676 0.000000 11 C 2.489785 4.477528 5.835959 10.057921 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545999 13 C 4.680331 3.328749 4.134563 11.885783 1.529509 14 C 2.976473 5.407151 6.876438 10.042554 2.541766 15 C 1.301291 4.945038 6.489881 8.878567 2.539430 16 C 5.548574 4.138374 4.253065 12.993422 2.566595 17 C 5.484094 3.631049 4.467605 12.256571 2.548474 18 C 1.377935 6.116903 7.904880 6.863498 4.428013 19 C 6.872886 5.024721 4.696086 14.280177 3.858789 20 C 6.819273 4.603296 4.892111 13.600014 3.841542 21 C 6.175852 2.211259 1.325280 12.731260 3.512919 22 C 2.318806 6.444814 7.935829 7.765220 4.747836 23 C 7.395684 5.194948 4.979883 14.531088 4.325238 24 C 2.452588 6.937159 8.888709 5.399724 5.566855 25 C 6.593358 1.327941 1.355612 12.340846 4.068922 26 C 3.742587 7.995695 9.862386 4.835582 6.806982 27 C 2.837169 6.980435 9.103037 4.836116 5.720668 28 C 4.878958 8.940164 10.898008 3.515343 7.934956 29 C 4.221679 8.040887 10.213182 3.514651 7.021095 30 C 5.078938 8.968046 11.067230 2.592875 8.036575 31 C 6.469144 10.141217 12.270722 1.169459 9.362333 32 H 3.324343 4.945941 5.916783 10.938126 2.137609 33 H 3.110527 2.718628 4.223437 9.653359 2.161684 34 H 4.064622 3.309015 3.924238 11.197936 2.202371 35 H 2.751560 5.345386 7.080453 9.271870 2.816164 36 H 4.023484 5.499294 6.754320 11.014263 2.759547 37 H 3.183875 6.416813 7.837749 10.016875 3.494605 38 H 3.847878 2.036848 4.123858 9.899594 1.933668 39 H 5.242334 3.560179 4.832855 11.546661 2.715846 40 H 7.614630 5.835356 5.195040 15.125446 4.720079 41 H 7.550460 5.201458 5.517004 13.995897 4.713406 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264605 8.657270 7.724531 5.755564 44 H 7.321439 2.102267 2.148445 12.601798 4.909999 45 H 4.100889 8.246559 9.945869 5.638858 7.038921 46 H 2.460554 6.378760 8.540800 5.654808 5.005809 47 H 5.844778 9.813128 11.704070 3.497259 8.886349 48 H 4.853571 8.320136 10.552563 3.495725 7.398333 11 12 13 14 15 11 C 0.000000 12 C 2.545356 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561174 3.648073 1.396619 3.590785 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841967 20 C 4.740859 4.805718 2.441078 4.652639 6.155175 21 C 4.798529 2.532145 3.406082 5.983124 5.409424 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164980 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598117 3.472712 4.017620 6.504628 6.180258 26 C 6.159967 6.686680 8.310121 6.611292 4.721901 27 C 5.226541 6.042651 7.130993 5.283539 4.131420 28 C 7.355512 7.864163 9.434607 7.671557 5.972225 29 C 6.590226 7.322480 8.409752 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920468 9.489957 10.793055 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672133 1.092988 3.441460 37 H 2.163322 4.700658 4.000046 1.092166 2.729052 38 H 3.222087 2.433553 2.692710 3.768526 3.741838 39 H 3.743120 3.894108 2.131559 3.592657 4.909101 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620947 5.718602 3.426272 5.353905 7.006902 42 H 4.941145 2.866207 3.708800 6.203543 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458122 4.455893 4.812773 7.234434 7.034440 45 H 6.337649 6.752558 8.532902 6.953679 4.842991 46 H 4.581351 5.543494 6.331373 4.472238 3.732724 47 H 8.292673 8.714796 10.397279 8.667363 6.866172 48 H 7.060264 7.833655 8.699383 6.854883 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125540 2.427335 0.000000 21 C 3.401359 4.127920 6.923522 4.113619 4.742123 22 C 6.648668 7.239593 1.376697 8.009933 8.519021 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463897 9.287156 9.147580 25 C 4.566207 4.128959 7.413988 5.155743 4.760378 26 C 9.123563 9.107737 2.503404 10.489831 10.477925 27 C 8.195544 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121415 3.772486 11.691091 11.500313 29 C 9.522874 8.802423 3.759234 10.792269 10.148687 30 C 10.524077 9.993137 4.270643 11.837827 11.359535 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771976 3.860077 4.307505 4.003368 4.834075 33 H 4.134271 4.467027 3.698079 5.457753 5.719120 34 H 2.952488 4.199794 4.724656 4.237561 5.202146 35 H 4.539353 3.777868 4.083897 5.555849 4.933733 36 H 3.349694 2.966037 5.334029 4.133215 3.812905 37 H 4.556414 4.597004 4.285214 5.520690 5.550458 38 H 3.973920 2.854277 4.934477 5.021096 4.166345 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412889 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307301 4.621237 7.160112 3.950654 5.121870 43 H 7.561721 8.271440 2.221414 8.914804 9.539526 44 H 5.447493 4.658557 8.147612 5.912387 5.173684 45 H 9.206791 9.460038 2.733648 10.582458 10.810950 46 H 7.468714 6.705640 2.674490 8.703321 8.042702 47 H 11.247787 11.132232 4.647639 12.615164 12.512764 48 H 9.894483 8.925786 4.628870 11.104678 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713156 8.830171 0.000000 24 C 8.026602 2.531917 9.800241 0.000000 25 C 2.087876 7.663845 5.218625 8.240859 0.000000 26 C 8.986528 3.010135 11.079746 1.404559 9.261216 27 C 8.379152 3.777843 9.802797 1.404032 8.284851 28 C 10.111628 4.392845 12.196990 2.426376 10.191835 29 C 9.574005 4.954289 11.044420 2.426678 9.309577 30 C 10.387380 5.210116 12.189878 2.806850 10.221503 31 C 11.661012 6.609103 13.463824 4.230265 11.360635 32 H 4.769390 4.220787 4.864376 5.680622 5.927666 33 H 3.261604 3.776654 6.106609 4.770197 3.893247 34 H 2.650192 4.433255 5.189382 6.035043 4.135253 35 H 6.311147 4.898834 5.690175 4.866033 6.504189 36 H 5.949924 5.809744 4.299429 6.363401 6.446798 37 H 6.865394 4.714487 5.933713 5.295838 7.529691 38 H 3.740336 5.586769 5.064184 5.680001 3.226886 39 H 4.612232 7.203449 3.373450 7.386031 4.188993 40 H 4.580898 8.529223 2.162871 10.014058 5.866170 41 H 5.566482 9.384010 2.144896 9.807551 5.255292 42 H 1.081392 6.871798 4.810563 8.371953 3.148958 43 H 7.543913 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506094 5.763715 8.848845 1.081007 45 H 8.994500 2.702872 11.293047 2.164293 9.476078 46 H 7.860298 4.051100 8.925171 2.148091 7.682239 47 H 10.907129 5.049338 13.172446 3.409733 11.037112 48 H 10.010307 5.899637 11.225781 3.410383 9.555909 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517055 8.391004 33 H 5.746235 5.232933 6.893496 6.470553 7.216641 34 H 6.978746 6.630212 8.243287 7.949885 8.682474 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284344 8.739059 7.523696 8.673370 37 H 6.527507 5.375434 7.590392 6.621018 7.638763 38 H 6.927910 5.493326 7.831221 6.589769 7.690651 39 H 8.742516 7.056204 9.650282 8.145991 9.392190 40 H 11.160580 10.311509 12.408546 11.647651 12.640892 41 H 11.164989 9.507455 12.113426 10.597358 11.862705 42 H 9.275031 8.864436 10.475327 10.112719 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761786 10.700652 9.684693 10.623044 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487164 4.911738 4.842336 1.770642 38 H 8.877674 4.030776 2.560995 3.493460 3.464484 39 H 10.550663 4.310620 4.500696 4.652961 3.455200 40 H 14.000043 4.536777 6.138610 4.708168 6.439258 41 H 13.013253 5.809565 6.567534 6.204945 5.485708 42 H 12.184126 4.674073 3.656309 2.544772 6.692807 43 H 6.608128 5.157157 4.584695 5.188156 5.963969 44 H 11.679568 6.869988 4.781296 5.187251 7.118224 45 H 4.580052 6.829907 5.822406 6.886259 6.743326 46 H 4.593948 5.574520 4.861670 6.218391 3.671026 47 H 2.674326 8.946702 7.719852 9.030243 8.213130 48 H 2.673213 8.048687 7.041222 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968078 4.804783 0.000000 39 H 3.116937 4.647601 2.381579 0.000000 40 H 4.947232 6.184766 5.997770 4.953095 0.000000 41 H 4.479450 6.245561 4.718336 2.499416 4.300262 42 H 6.157947 6.977200 4.550685 5.270002 4.180372 43 H 6.856123 5.696425 6.559557 8.254944 9.368411 44 H 7.139462 8.291784 3.748844 4.557416 6.651522 45 H 8.034284 6.818255 7.356715 9.205899 11.167298 46 H 5.409358 4.673331 4.710949 6.088203 9.580726 47 H 9.744485 8.545448 8.813020 10.686976 13.296084 48 H 7.740087 6.971232 6.776929 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035467 0.000000 43 H 10.423337 7.520675 0.000000 44 H 5.466331 4.165387 9.284468 0.000000 45 H 11.572419 9.170735 2.215658 10.156764 0.000000 46 H 8.519710 8.394412 4.799358 8.135882 4.297713 47 H 13.148643 11.230416 4.669996 11.550430 2.454574 48 H 10.575237 10.625103 6.335720 9.833303 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935825 0.0605729 0.0594234 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 3101.9880775982 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1354 387. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1280 574. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000395 -0.000004032 -0.000002067 2 9 -0.000000191 -0.000003064 -0.000002091 3 9 0.000000349 0.000002020 -0.000002546 4 8 0.000000181 0.000001931 0.000000740 5 7 -0.000000397 -0.000001683 0.000002888 6 7 -0.000000067 -0.000000215 -0.000001237 7 7 0.000000078 0.000000404 0.000004318 8 7 -0.000000322 -0.000001796 0.000005020 9 7 0.000000217 0.000003361 0.000002605 10 6 0.000000045 0.000000035 -0.000000343 11 6 0.000000063 -0.000000493 -0.000002362 12 6 -0.000000290 -0.000001959 0.000001215 13 6 0.000000100 0.000000629 -0.000000932 14 6 0.000000290 0.000001469 -0.000003901 15 6 -0.000000041 -0.000001505 -0.000001873 16 6 -0.000000068 -0.000000978 -0.000001737 17 6 0.000000235 0.000002675 -0.000000712 18 6 -0.000000214 -0.000001478 -0.000000824 19 6 0.000000009 -0.000000554 -0.000002403 20 6 0.000000357 0.000003171 -0.000001148 21 6 -0.000000459 -0.000002489 0.000003721 22 6 -0.000000294 -0.000003873 -0.000001141 23 6 0.000000215 0.000001553 -0.000002080 24 6 -0.000000054 -0.000000509 -0.000000134 25 6 -0.000000233 -0.000000047 0.000005611 26 6 -0.000000091 -0.000001764 0.000000369 27 6 0.000000222 0.000001745 0.000000094 28 6 -0.000000053 -0.000000752 0.000000868 29 6 0.000000361 0.000002749 0.000000971 30 6 0.000000122 0.000001516 0.000001292 31 6 0.000000020 0.000002376 0.000002060 32 1 -0.000000065 -0.000001759 -0.000003257 33 1 -0.000000247 -0.000001987 0.000001980 34 1 -0.000000373 -0.000003437 0.000000502 35 1 0.000000390 0.000002781 -0.000003019 36 1 0.000000382 0.000002132 -0.000004295 37 1 0.000000310 0.000001083 -0.000005369 38 1 0.000000116 0.000001955 0.000002212 39 1 0.000000390 0.000003902 0.000000026 40 1 -0.000000077 -0.000001823 -0.000003028 41 1 0.000000528 0.000004808 -0.000000952 42 1 -0.000000518 -0.000004086 0.000002653 43 1 -0.000000449 -0.000005084 -0.000001009 44 1 -0.000000109 0.000001205 0.000006823 45 1 -0.000000374 -0.000003542 0.000000155 46 1 0.000000260 0.000002700 -0.000000127 47 1 -0.000000260 -0.000001777 0.000001330 48 1 0.000000398 0.000004486 0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006823 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000042 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 20 21 32 DE= 4.50D-11 DEPred=-2.41D-12 R=-1.87D+01 Trust test=-1.87D+01 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00286 0.00436 0.00546 Eigenvalues --- 0.00730 0.00985 0.01344 0.01431 0.01532 Eigenvalues --- 0.01568 0.01804 0.01906 0.02030 0.02042 Eigenvalues --- 0.02108 0.02118 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02402 Eigenvalues --- 0.02465 0.02501 0.02845 0.03170 0.04016 Eigenvalues --- 0.04894 0.04990 0.05138 0.05487 0.05629 Eigenvalues --- 0.05676 0.05856 0.06474 0.06727 0.07085 Eigenvalues --- 0.07843 0.08111 0.08348 0.09280 0.12628 Eigenvalues --- 0.14551 0.14700 0.15688 0.15995 0.15997 Eigenvalues --- 0.15999 0.16002 0.16006 0.16006 0.16013 Eigenvalues --- 0.16031 0.16051 0.16078 0.16396 0.17202 Eigenvalues --- 0.17667 0.19330 0.19614 0.20335 0.21904 Eigenvalues --- 0.22457 0.22726 0.23248 0.23761 0.23907 Eigenvalues --- 0.24247 0.24431 0.24816 0.24949 0.24966 Eigenvalues --- 0.25073 0.25573 0.25976 0.26408 0.27076 Eigenvalues --- 0.27768 0.28834 0.29442 0.30471 0.31906 Eigenvalues --- 0.32561 0.33372 0.33721 0.34064 0.34433 Eigenvalues --- 0.34509 0.34526 0.34577 0.34946 0.35282 Eigenvalues --- 0.35345 0.35377 0.35421 0.35534 0.35589 Eigenvalues --- 0.35666 0.35842 0.35910 0.36433 0.36534 Eigenvalues --- 0.36947 0.41172 0.41619 0.42058 0.42206 Eigenvalues --- 0.42700 0.43088 0.44836 0.45096 0.45777 Eigenvalues --- 0.46350 0.46677 0.47064 0.47173 0.47486 Eigenvalues --- 0.47876 0.48216 0.48838 0.50477 0.50667 Eigenvalues --- 0.52171 0.52998 0.54761 0.55283 0.59485 Eigenvalues --- 0.62473 0.62966 1.22135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.35888768D-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= 1.32480407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000346 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 3.31803 0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 -0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 -0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 0.00000 0.00000 0.00000 0.00000 2.01553 A67 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A76 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D2 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00650 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 0.00000 0.00000 0.00000 0.00000 -3.13642 D5 -2.87903 0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 -0.00000 0.00000 -0.00000 -0.00000 3.00415 D9 0.01597 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 -0.00000 0.00000 -0.00000 -0.00000 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0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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 0.000003 0.000004 YES Predicted change in Energy=-2.573304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761175 -1.457132 2.590298 2 9 0 -3.561215 -1.044534 1.720199 3 9 0 -6.948472 -0.992499 -1.519580 4 8 0 -0.807966 0.396976 -1.196147 5 7 0 -2.255496 1.996877 0.865944 6 7 0 1.600499 -1.023719 0.196345 7 7 0 -2.029990 2.790301 -0.216734 8 7 0 -3.936927 3.410366 0.845889 9 7 0 8.793500 0.589428 -1.734728 10 6 0 -1.523646 -0.146203 -0.106730 11 6 0 -0.842412 -1.501573 0.249882 12 6 0 -1.426837 0.829495 1.088575 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411121 -0.971226 15 6 0 0.517002 -1.309900 0.857775 16 6 0 -3.939266 -0.822875 0.435771 17 6 0 -3.439744 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271988 -1.033544 0.123079 20 6 0 -4.766599 -0.363460 -2.154535 21 6 0 -3.398350 2.372218 1.469227 22 6 0 2.417462 -1.094123 2.365326 23 6 0 -5.661037 -0.795930 -1.187255 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617778 -0.173476 26 6 0 5.138159 -0.428331 1.262854 27 6 0 4.130930 -0.412516 -0.931875 28 6 0 6.369391 -0.129019 0.707640 29 6 0 5.357839 -0.113190 -1.499508 30 6 0 6.490292 0.031072 -0.682839 31 6 0 7.754767 0.337877 -1.259973 32 1 0 -1.481428 -1.970428 1.006729 33 1 0 -0.386716 1.149851 1.197306 34 1 0 -1.753139 0.369437 2.022093 35 1 0 -0.119314 -1.965826 -1.733878 36 1 0 -1.751780 -2.572785 -1.400853 37 1 0 -0.343380 -3.382356 -0.695413 38 1 0 -1.066912 1.333379 -1.264875 39 1 0 -2.718397 0.168887 -2.525224 40 1 0 -5.976045 -1.367664 0.874759 41 1 0 -5.107016 -0.188739 -3.168406 42 1 0 -3.781564 1.871232 2.347617 43 1 0 3.091538 -1.057683 3.209262 44 1 0 -3.188796 4.403060 -0.906445 45 1 0 5.064397 -0.547705 2.339267 46 1 0 3.252313 -0.524462 -1.557673 47 1 0 7.243063 -0.017192 1.340815 48 1 0 5.449594 0.010668 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428359 0.000000 3 F 8.749036 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899375 3.418309 6.054016 2.984501 0.000000 6 N 2.573582 5.381994 8.719534 3.123798 4.943790 7 N 5.806093 4.560956 6.340224 2.860174 1.361090 8 N 6.986247 4.555405 5.835243 4.800086 2.196716 9 N 9.349465 12.932336 15.822719 9.618485 11.437863 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124516 6.377626 2.386770 3.823021 12 C 3.503031 2.909726 6.372643 2.406247 1.448800 13 C 4.964204 2.371855 4.139876 2.421610 2.835634 14 C 3.988494 4.118120 6.372763 2.817501 5.004255 15 C 1.755828 4.176846 7.841291 2.981201 4.315273 16 C 5.209454 1.357133 3.592699 3.735804 3.312270 17 C 6.203068 3.617826 3.614965 2.755114 3.621072 18 C 2.543161 6.290641 9.970321 4.343084 5.731330 19 C 6.531895 2.340440 2.347469 4.869727 4.339877 20 C 7.366535 4.114653 2.357844 4.143373 4.582589 21 C 5.763884 3.429826 5.732158 4.209024 1.345714 22 C 1.710460 6.013587 10.140194 5.030989 5.799911 23 C 7.480100 3.595044 1.344086 4.997540 4.859332 24 C 3.975739 7.678376 11.131058 5.174414 6.774631 25 C 6.932057 5.056355 6.174711 4.065195 2.089829 26 C 4.688126 8.733154 12.415589 6.487235 7.791361 27 C 4.985196 8.161007 11.110127 5.011768 7.058595 28 C 6.063033 10.023990 13.530394 7.444161 8.884434 29 C 6.297778 9.528034 12.337701 6.194308 8.246854 30 C 6.763945 10.390587 13.503636 7.325431 9.096808 31 C 8.182724 11.783206 14.765586 8.563175 10.367120 32 H 2.792925 2.385756 6.101406 3.303152 4.044566 33 H 3.170873 3.894379 7.418070 2.544187 2.078363 34 H 3.159269 2.315080 6.433491 3.354277 2.058545 35 H 4.442130 4.962469 6.901498 2.519172 5.198592 36 H 4.846536 3.917980 5.432955 3.122846 5.125808 37 H 3.965152 4.653499 7.072334 3.840563 5.918630 38 H 5.098157 4.559242 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338422 3.880186 40 H 6.952784 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765993 5.402227 42 H 5.636787 2.990636 5.760683 4.855304 2.130734 43 H 2.444027 6.817375 11.098107 6.060511 6.588797 44 H 7.884879 6.059227 6.604782 4.669153 3.130835 45 H 4.405428 8.662059 12.625275 6.919265 7.888372 46 H 4.927606 7.578857 10.211587 4.179188 6.524341 47 H 6.756441 10.859640 14.509746 8.451436 9.721347 48 H 7.127399 10.037101 12.483147 6.418972 8.668491 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123630 2.269373 0.000000 9 N 7.620403 11.148815 13.292142 0.000000 10 C 3.259168 2.981868 4.402339 10.470675 0.000000 11 C 2.489785 4.477527 5.835956 10.057920 1.558294 12 C 3.659951 2.431540 3.608371 10.605845 1.545998 13 C 4.680331 3.328747 4.134558 11.885783 1.529509 14 C 2.976474 5.407151 6.876436 10.042554 2.541766 15 C 1.301291 4.945036 6.489879 8.878566 2.539430 16 C 5.548573 4.138374 4.253062 12.993421 2.566595 17 C 5.484096 3.631046 4.467596 12.256574 2.548475 18 C 1.377935 6.116900 7.904877 6.863498 4.428013 19 C 6.872885 5.024721 4.696081 14.280176 3.858789 20 C 6.819275 4.603293 4.892102 13.600018 3.841542 21 C 6.175849 2.211259 1.325280 12.731256 3.512918 22 C 2.318807 6.444813 7.935828 7.765220 4.747836 23 C 7.395685 5.194946 4.979875 14.531090 4.325238 24 C 2.452589 6.937156 8.888706 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340843 4.068919 26 C 3.742588 7.995695 9.862385 4.835581 6.806982 27 C 2.837169 6.980430 9.103032 4.836116 5.720667 28 C 4.878959 8.940162 10.898007 3.515342 7.934956 29 C 4.221679 8.040882 10.213177 3.514650 7.021094 30 C 5.078938 8.968043 11.067227 2.592875 8.036574 31 C 6.469144 10.141213 12.270719 1.169459 9.362332 32 H 3.324343 4.945940 5.916780 10.938126 2.137609 33 H 3.110523 2.718627 4.223437 9.653354 2.161683 34 H 4.064619 3.309015 3.924237 11.197932 2.202371 35 H 2.751560 5.345386 7.080452 9.271870 2.816165 36 H 4.023484 5.499293 6.754318 11.014263 2.759547 37 H 3.183877 6.416813 7.837746 10.016877 3.494605 38 H 3.847877 2.036845 4.123855 9.899593 1.933667 39 H 5.242338 3.560175 4.832847 11.546666 2.715847 40 H 7.614629 5.835356 5.195037 15.125445 4.720079 41 H 7.550463 5.201454 5.516994 13.995903 4.713407 42 H 6.478836 3.238610 2.155982 13.283101 3.897699 43 H 3.361847 7.264605 8.657269 7.724531 5.755565 44 H 7.321436 2.102266 2.148445 12.601795 4.909996 45 H 4.100890 8.246560 9.945871 5.638857 7.038922 46 H 2.460554 6.378753 8.540793 5.654808 5.005807 47 H 5.844778 9.813128 11.704070 3.497258 8.886350 48 H 4.853571 8.320129 10.552557 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047886 0.000000 15 C 1.501426 2.899790 3.863365 2.487631 0.000000 16 C 3.175797 3.077138 1.395127 3.822406 4.502622 17 C 3.561176 3.648072 1.396619 3.590789 4.895072 18 C 3.667798 4.463750 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842988 5.841965 20 C 4.740861 4.805717 2.441078 4.652644 6.155176 21 C 4.798528 2.532145 3.406080 5.983124 5.409422 22 C 3.907416 4.484309 6.149888 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164984 6.527977 24 C 4.932263 5.639583 7.049593 5.295267 3.579944 25 C 5.598114 3.472711 4.017616 6.504625 6.180256 26 C 6.159967 6.686678 8.310122 6.611292 4.721901 27 C 5.226541 6.042647 7.130993 5.283540 4.131420 28 C 7.355512 7.864161 9.434608 7.671557 5.972226 29 C 6.590226 7.322475 8.409752 6.556355 5.515669 30 C 7.549008 8.152074 9.487565 7.655858 6.312835 31 C 8.920467 9.489953 10.793055 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054397 35 H 2.161875 4.182065 3.502971 1.090974 2.748054 36 H 2.167803 4.228279 2.672136 1.092988 3.441461 37 H 2.163322 4.700657 4.000048 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768527 3.741838 39 H 3.743123 3.894107 2.131559 3.592662 4.909104 40 H 5.173257 5.056533 3.427956 5.630724 6.493326 41 H 5.620949 5.718601 3.426271 5.353910 7.006904 42 H 4.941145 2.866207 3.708799 6.203544 5.551296 43 H 4.942765 5.336147 7.143737 5.843075 3.495903 44 H 6.458119 4.455892 4.812767 7.234431 7.034438 45 H 6.337649 6.752557 8.532903 6.953679 4.842992 46 H 4.581351 5.543488 6.331372 4.472239 3.732724 47 H 8.292673 8.714795 10.397280 8.667363 6.866172 48 H 7.060264 7.833650 8.699383 6.854884 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656017 6.785454 0.000000 19 C 1.385030 2.785697 8.014452 0.000000 20 C 2.757758 1.391126 8.125542 2.427335 0.000000 21 C 3.401358 4.127916 6.923519 4.113617 4.742118 22 C 6.648665 7.239595 1.376698 8.009931 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941046 7.779466 1.463898 9.287156 9.147583 25 C 4.566204 4.128952 7.413986 5.155739 4.760370 26 C 9.123562 9.107740 2.503404 10.489830 10.477928 27 C 8.195543 7.622835 2.482200 9.482272 8.981276 28 C 10.335558 10.121418 3.772486 11.691090 11.500316 29 C 9.522873 8.802426 3.759234 10.792269 10.148691 30 C 10.524076 9.993140 4.270643 11.837827 11.359539 31 C 11.873218 11.218167 5.694047 13.171560 12.572856 32 H 2.771974 3.860078 4.307505 4.003366 4.834075 33 H 4.134271 4.467026 3.698076 5.457753 5.719119 34 H 2.952487 4.199793 4.724652 4.237560 5.202144 35 H 4.539355 3.777874 4.083896 5.555852 4.933739 36 H 3.349696 2.966042 5.334029 4.133219 3.812910 37 H 4.556415 4.597008 4.285215 5.520691 5.550462 38 H 3.973921 2.854279 4.934476 5.021097 4.166346 39 H 3.352850 1.084765 6.559270 3.870424 2.148473 40 H 2.153596 3.868395 8.680025 1.082753 3.412888 41 H 3.841335 2.165398 8.883675 3.402173 1.083672 42 H 3.307301 4.621235 7.160108 3.950653 5.121867 43 H 7.561719 8.271442 2.221415 8.914801 9.539527 44 H 5.447490 4.658548 8.147610 5.912383 5.173674 45 H 9.206789 9.460041 2.733649 10.582457 10.810952 46 H 7.468713 6.705642 2.674490 8.703321 8.042705 47 H 11.247787 11.132236 4.647639 12.615164 12.512767 48 H 9.894483 8.925789 4.628870 11.104678 10.231619 21 22 23 24 25 21 C 0.000000 22 C 6.829508 0.000000 23 C 4.713152 8.830170 0.000000 24 C 8.026598 2.531918 9.800242 0.000000 25 C 2.087876 7.663844 5.218619 8.240856 0.000000 26 C 8.986526 3.010136 11.079748 1.404559 9.261216 27 C 8.379147 3.777843 9.802798 1.404032 8.284847 28 C 10.111626 4.392845 12.196992 2.426376 10.191835 29 C 9.574000 4.954290 11.044422 2.426678 9.309572 30 C 10.387377 5.210117 12.189879 2.806850 10.221500 31 C 11.661008 6.609103 13.463826 4.230265 11.360632 32 H 4.769389 4.220787 4.864375 5.680622 5.927663 33 H 3.261604 3.776652 6.106608 4.770193 3.893247 34 H 2.650191 4.433252 5.189380 6.035039 4.135252 35 H 6.311147 4.898833 5.690180 4.866033 6.504187 36 H 5.949924 5.809744 4.299434 6.363401 6.446795 37 H 6.865394 4.714487 5.933716 5.295839 7.529688 38 H 3.740335 5.586769 5.064185 5.680001 3.226883 39 H 4.612227 7.203452 3.373450 7.386035 4.188984 40 H 4.580897 8.529219 2.162871 10.014057 5.866168 41 H 5.566477 9.384011 2.144896 9.807554 5.255283 42 H 1.081392 6.871795 4.810561 8.371949 3.148959 43 H 7.543911 1.080710 9.798237 2.938109 8.440322 44 H 3.132419 8.506094 5.763708 8.848843 1.081007 45 H 8.994499 2.702872 11.293048 2.164293 9.476080 46 H 7.860292 4.051100 8.925173 2.148091 7.682231 47 H 10.907128 5.049339 13.172447 3.409734 11.037113 48 H 10.010301 5.899637 11.225783 3.410383 9.555903 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746233 5.232927 6.893494 6.470547 7.216637 34 H 6.978744 6.630207 8.243284 7.949880 8.682470 35 H 6.243822 4.595711 7.172040 5.786743 6.984208 36 H 7.691897 6.284344 8.739059 7.523697 8.673371 37 H 6.527507 5.375437 7.590393 6.621021 7.638764 38 H 6.927910 5.493323 7.831221 6.589767 7.690650 39 H 8.742521 7.056208 9.650287 8.145995 9.392194 40 H 11.160578 10.311508 12.408544 11.647651 12.640891 41 H 11.164993 9.507460 12.113431 10.597363 11.862710 42 H 9.275029 8.864431 10.475324 10.112714 10.866502 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868454 8.761781 10.700652 9.684689 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542907 3.312228 0.000000 34 H 10.058490 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286115 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842335 1.770642 38 H 8.877672 4.030776 2.560992 3.493458 3.464485 39 H 10.550667 4.310621 4.500695 4.652960 3.455207 40 H 14.000041 4.536775 6.138609 4.708167 6.439261 41 H 13.013259 5.809566 6.567533 6.204944 5.485716 42 H 12.184121 4.674073 3.656309 2.544772 6.692808 43 H 6.608128 5.157157 4.584695 5.188153 5.963968 44 H 11.679566 6.869985 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822406 6.886258 6.743326 46 H 4.593947 5.574520 4.861662 6.218386 3.671028 47 H 2.674325 8.946702 7.719851 9.030241 8.213130 48 H 2.673213 8.048687 7.041215 8.551428 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804784 0.000000 39 H 3.116941 4.647606 2.381581 0.000000 40 H 4.947235 6.184766 5.997771 4.953095 0.000000 41 H 4.479456 6.245567 4.718338 2.499416 4.300262 42 H 6.157949 6.977201 4.550684 5.269999 4.180372 43 H 6.856123 5.696425 6.559557 8.254947 9.368407 44 H 7.139458 8.291781 3.748840 4.557405 6.651519 45 H 8.034284 6.818254 7.356716 9.205904 11.167296 46 H 5.409359 4.673335 4.710945 6.088206 9.580726 47 H 9.744485 8.545448 8.813021 10.686981 13.296082 48 H 7.740088 6.971235 6.776926 8.169665 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035463 0.000000 43 H 10.423338 7.520672 0.000000 44 H 5.466319 4.165387 9.284468 0.000000 45 H 11.572422 9.170733 2.215659 10.156767 0.000000 46 H 8.519715 8.394406 4.799358 8.135874 4.297713 47 H 13.148648 11.230413 4.669997 11.550432 2.454574 48 H 10.575243 10.625097 6.335721 9.833297 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935829 0.0605729 0.0594234 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 3101.9884594488 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1350 250. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.78D-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 -0.000000324 -0.000004369 -0.000002071 2 9 -0.000000261 -0.000003043 -0.000002089 3 9 0.000000302 0.000002015 -0.000002572 4 8 0.000000136 0.000001778 0.000000645 5 7 -0.000000062 -0.000001528 0.000003264 6 7 0.000000016 -0.000000319 -0.000001203 7 7 -0.000000333 0.000000069 0.000004394 8 7 -0.000000316 -0.000001504 0.000005080 9 7 0.000000183 0.000003274 0.000002593 10 6 0.000000044 0.000000037 -0.000000264 11 6 0.000000048 -0.000000488 -0.000002414 12 6 -0.000000216 -0.000001834 0.000001381 13 6 0.000000112 0.000000548 -0.000001008 14 6 0.000000305 0.000001516 -0.000003847 15 6 -0.000000042 -0.000001267 -0.000001869 16 6 -0.000000043 -0.000001022 -0.000001781 17 6 0.000000298 0.000002657 -0.000000638 18 6 -0.000000117 -0.000001625 -0.000000845 19 6 0.000000041 -0.000000549 -0.000002355 20 6 0.000000360 0.000003177 -0.000001184 21 6 -0.000000441 -0.000002731 0.000003266 22 6 -0.000000350 -0.000003598 -0.000001194 23 6 0.000000246 0.000001566 -0.000002058 24 6 -0.000000056 -0.000000550 -0.000000100 25 6 -0.000000267 0.000000155 0.000005595 26 6 -0.000000197 -0.000001769 0.000000344 27 6 0.000000152 0.000001746 0.000000169 28 6 -0.000000147 -0.000000819 0.000001072 29 6 0.000000187 0.000002723 0.000000882 30 6 0.000000047 0.000001428 0.000001287 31 6 0.000000352 0.000002617 0.000001972 32 1 -0.000000054 -0.000001766 -0.000003275 33 1 -0.000000298 -0.000002015 0.000001996 34 1 -0.000000359 -0.000003426 0.000000509 35 1 0.000000399 0.000002787 -0.000003042 36 1 0.000000367 0.000002148 -0.000004284 37 1 0.000000308 0.000001079 -0.000005382 38 1 0.000000108 0.000001979 0.000002156 39 1 0.000000414 0.000003918 0.000000014 40 1 -0.000000069 -0.000001823 -0.000003017 41 1 0.000000521 0.000004811 -0.000000961 42 1 -0.000000507 -0.000004097 0.000002594 43 1 -0.000000472 -0.000005045 -0.000001029 44 1 -0.000000138 0.000001266 0.000006836 45 1 -0.000000362 -0.000003525 0.000000130 46 1 0.000000284 0.000002700 -0.000000132 47 1 -0.000000213 -0.000001770 0.000001361 48 1 0.000000413 0.000004487 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006836 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000036 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 20 21 33 DE= -2.82D-11 DEPred=-2.57D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00286 0.00435 0.00546 Eigenvalues --- 0.00730 0.00981 0.01355 0.01427 0.01531 Eigenvalues --- 0.01566 0.01804 0.01908 0.02030 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02413 Eigenvalues --- 0.02465 0.02491 0.02830 0.03264 0.04016 Eigenvalues --- 0.04876 0.04982 0.05137 0.05485 0.05629 Eigenvalues --- 0.05677 0.05855 0.06480 0.06741 0.07091 Eigenvalues --- 0.07870 0.08097 0.08375 0.09281 0.12631 Eigenvalues --- 0.14559 0.14710 0.15675 0.15994 0.15997 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16013 Eigenvalues --- 0.16029 0.16050 0.16082 0.16396 0.17213 Eigenvalues --- 0.17656 0.19358 0.19636 0.20299 0.21900 Eigenvalues --- 0.22459 0.22724 0.23247 0.23765 0.23912 Eigenvalues --- 0.24247 0.24415 0.24817 0.24945 0.24968 Eigenvalues --- 0.25071 0.25577 0.25997 0.26402 0.27079 Eigenvalues --- 0.27773 0.28821 0.29434 0.30424 0.31982 Eigenvalues --- 0.32604 0.33334 0.33730 0.34083 0.34439 Eigenvalues --- 0.34517 0.34528 0.34575 0.34951 0.35279 Eigenvalues --- 0.35341 0.35376 0.35421 0.35535 0.35583 Eigenvalues --- 0.35665 0.35832 0.35909 0.36414 0.36531 Eigenvalues --- 0.36976 0.41259 0.41595 0.42142 0.42190 Eigenvalues --- 0.42700 0.43121 0.44879 0.45089 0.45786 Eigenvalues --- 0.46419 0.46681 0.47065 0.47178 0.47466 Eigenvalues --- 0.47857 0.48200 0.48827 0.50481 0.50661 Eigenvalues --- 0.52186 0.53001 0.54758 0.55295 0.59510 Eigenvalues --- 0.62446 0.63048 1.22111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.96626080D-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= 1.32260335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000367 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 -0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 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 0.000004 0.000004 YES Predicted change in Energy=-2.243882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457133 2.590299 2 9 0 -3.561219 -1.044533 1.720198 3 9 0 -6.948468 -0.992501 -1.519588 4 8 0 -0.807966 0.396976 -1.196143 5 7 0 -2.255498 1.996878 0.865947 6 7 0 1.600500 -1.023720 0.196346 7 7 0 -2.029992 2.790303 -0.216730 8 7 0 -3.936928 3.410368 0.845892 9 7 0 8.793499 0.589425 -1.734733 10 6 0 -1.523647 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759860 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822875 0.435769 17 6 0 -3.439741 -0.164644 -1.786895 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033544 0.123074 20 6 0 -4.766594 -0.363463 -2.154539 21 6 0 -3.398354 2.372217 1.469228 22 6 0 2.417463 -1.094121 2.365326 23 6 0 -5.661035 -0.795932 -1.187261 24 6 0 3.997932 -0.576518 0.456187 25 6 0 -3.067698 3.617782 -0.173471 26 6 0 5.138159 -0.428329 1.262852 27 6 0 4.130930 -0.412519 -0.931877 28 6 0 6.369391 -0.129018 0.707637 29 6 0 5.357838 -0.113194 -1.499510 30 6 0 6.490291 0.031070 -0.682842 31 6 0 7.754767 0.337876 -1.259977 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149852 1.197311 34 1 0 -1.753142 0.369437 2.022096 35 1 0 -0.119316 -1.965824 -1.733876 36 1 0 -1.751781 -2.572784 -1.400850 37 1 0 -0.343380 -3.382355 -0.695411 38 1 0 -1.066912 1.333380 -1.264873 39 1 0 -2.718391 0.168885 -2.525224 40 1 0 -5.976047 -1.367664 0.874753 41 1 0 -5.107009 -0.188742 -3.168410 42 1 0 -3.781569 1.871230 2.347617 43 1 0 3.091540 -1.057681 3.209262 44 1 0 -3.188795 4.403065 -0.906439 45 1 0 5.064398 -0.547701 2.339266 46 1 0 3.252312 -0.524467 -1.557674 47 1 0 7.243063 -0.017189 1.340813 48 1 0 5.449593 0.010663 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428366 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498564 4.261854 6.304049 0.000000 5 N 4.899379 3.418309 6.054018 2.984502 0.000000 6 N 2.573582 5.381998 8.719533 3.123797 4.943793 7 N 5.806096 4.560955 6.340225 2.860176 1.361090 8 N 6.986252 4.555405 5.835249 4.800088 2.196717 9 N 9.349465 12.932341 15.822715 9.618484 11.437867 10 C 3.770001 2.880340 5.669311 1.412115 2.464649 11 C 2.837430 3.124519 6.377626 2.386770 3.823022 12 C 3.503034 2.909726 6.372644 2.406248 1.448801 13 C 4.964207 2.371855 4.139876 2.421610 2.835636 14 C 3.988494 4.118121 6.372759 2.817500 5.004255 15 C 1.755828 4.176851 7.841292 2.981200 4.315275 16 C 5.209458 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621074 18 C 2.543161 6.290646 9.970321 4.343083 5.731333 19 C 6.531900 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143372 4.582592 21 C 5.763890 3.429824 5.732161 4.209025 1.345714 22 C 1.710460 6.013593 10.140196 5.030987 5.799913 23 C 7.480103 3.595044 1.344086 4.997538 4.859334 24 C 3.975739 7.678381 11.131056 5.174412 6.774634 25 C 6.932061 5.056355 6.174717 4.065198 2.089829 26 C 4.688126 8.733159 12.415588 6.487233 7.791363 27 C 4.985196 8.161011 11.110124 5.011767 7.058600 28 C 6.063033 10.023995 13.530392 7.444159 8.884436 29 C 6.297778 9.528038 12.337697 6.194307 8.246859 30 C 6.763945 10.390591 13.503633 7.325430 9.096811 31 C 8.182724 11.783210 14.765582 8.563174 10.367123 32 H 2.792925 2.385760 6.101407 3.303152 4.044567 33 H 3.170875 3.894379 7.418071 2.544188 2.078363 34 H 3.159274 2.315080 6.433492 3.354278 2.058545 35 H 4.442130 4.962470 6.901493 2.519171 5.198592 36 H 4.846535 3.917979 5.432950 3.122846 5.125808 37 H 3.965151 4.653501 7.072330 3.840562 5.918630 38 H 5.098159 4.559242 6.329874 0.973975 2.528509 39 H 6.396867 4.495147 4.500408 2.338420 3.880189 40 H 6.952790 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402230 42 H 5.636793 2.990632 5.760684 4.855304 2.130734 43 H 2.444027 6.817381 11.098109 6.060509 6.588799 44 H 7.884882 6.059228 6.604789 4.669156 3.130835 45 H 4.405428 8.662065 12.625275 6.919262 7.888373 46 H 4.927606 7.578861 10.211583 4.179189 6.524346 47 H 6.756441 10.859645 14.509744 8.451434 9.721349 48 H 7.127399 10.037104 12.483143 6.418972 8.668496 6 7 8 9 10 6 N 0.000000 7 N 5.281843 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148818 13.292145 0.000000 10 C 3.259168 2.981870 4.402341 10.470675 0.000000 11 C 2.489785 4.477529 5.835958 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545999 13 C 4.680330 3.328749 4.134562 11.885782 1.529509 14 C 2.976473 5.407151 6.876438 10.042553 2.541766 15 C 1.301291 4.945038 6.489882 8.878566 2.539430 16 C 5.548574 4.138374 4.253065 12.993422 2.566595 17 C 5.484093 3.631049 4.467603 12.256569 2.548474 18 C 1.377935 6.116902 7.904880 6.863498 4.428013 19 C 6.872886 5.024721 4.696085 14.280176 3.858789 20 C 6.819273 4.603296 4.892110 13.600013 3.841542 21 C 6.175852 2.211259 1.325280 12.731260 3.512919 22 C 2.318807 6.444814 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979881 14.531087 4.325238 24 C 2.452588 6.937159 8.888709 5.399724 5.566855 25 C 6.593358 1.327941 1.355612 12.340845 4.068922 26 C 3.742588 7.995695 9.862387 4.835582 6.806982 27 C 2.837169 6.980434 9.103036 4.836116 5.720667 28 C 4.878959 8.940163 10.898008 3.515343 7.934956 29 C 4.221679 8.040886 10.213182 3.514650 7.021094 30 C 5.078938 8.968046 11.067230 2.592875 8.036575 31 C 6.469144 10.141216 12.270722 1.169459 9.362332 32 H 3.324343 4.945941 5.916783 10.938126 2.137609 33 H 3.110527 2.718628 4.223437 9.653359 2.161684 34 H 4.064623 3.309015 3.924238 11.197937 2.202371 35 H 2.751559 5.345386 7.080453 9.271869 2.816164 36 H 4.023483 5.499294 6.754319 11.014262 2.759547 37 H 3.183875 6.416814 7.837748 10.016875 3.494605 38 H 3.847877 2.036848 4.123858 9.899593 1.933668 39 H 5.242334 3.560178 4.832854 11.546659 2.715846 40 H 7.614630 5.835356 5.195040 15.125446 4.720079 41 H 7.550460 5.201457 5.517002 13.995895 4.713406 42 H 6.478840 3.238610 2.155982 13.283107 3.897698 43 H 3.361847 7.264605 8.657271 7.724531 5.755564 44 H 7.321439 2.102267 2.148444 12.601797 4.909999 45 H 4.100889 8.246560 9.945871 5.638858 7.038921 46 H 2.460554 6.378759 8.540798 5.654808 5.005808 47 H 5.844778 9.813128 11.704072 3.497258 8.886349 48 H 4.853571 8.320134 10.552562 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545356 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899793 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502624 17 C 3.561175 3.648072 1.396619 3.590785 4.895071 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805718 2.441078 4.652639 6.155175 21 C 4.798529 2.532145 3.406082 5.983123 5.409424 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164980 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598117 3.472712 4.017620 6.504627 6.180258 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042651 7.130993 5.283539 4.131420 28 C 7.355512 7.864164 9.434607 7.671556 5.972226 29 C 6.590226 7.322480 8.409751 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920468 9.489957 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672133 1.092988 3.441460 37 H 2.163322 4.700658 4.000046 1.092166 2.729052 38 H 3.222087 2.433553 2.692710 3.768526 3.741838 39 H 3.743121 3.894108 2.131559 3.592657 4.909101 40 H 5.173258 5.056533 3.427956 5.630723 6.493329 41 H 5.620947 5.718602 3.426271 5.353905 7.006902 42 H 4.941145 2.866207 3.708799 6.203543 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458121 4.455893 4.812772 7.234434 7.034440 45 H 6.337649 6.752559 8.532903 6.953679 4.842991 46 H 4.581351 5.543494 6.331372 4.472238 3.732724 47 H 8.292673 8.714797 10.397279 8.667363 6.866172 48 H 7.060263 7.833654 8.699382 6.854883 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757758 1.391126 8.125540 2.427335 0.000000 21 C 3.401359 4.127919 6.923523 4.113618 4.742121 22 C 6.648668 7.239593 1.376698 8.009934 8.519021 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463897 9.287157 9.147579 25 C 4.566207 4.128958 7.413988 5.155742 4.760377 26 C 9.123563 9.107736 2.503404 10.489832 10.477925 27 C 8.195544 7.622831 2.482200 9.482272 8.981272 28 C 10.335559 10.121414 3.772486 11.691091 11.500312 29 C 9.522874 8.802422 3.759234 10.792268 10.148686 30 C 10.524077 9.993136 4.270643 11.837827 11.359534 31 C 11.873219 11.218162 5.694047 13.171560 12.572851 32 H 2.771976 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467027 3.698080 5.457753 5.719120 34 H 2.952488 4.199794 4.724657 4.237561 5.202145 35 H 4.539352 3.777868 4.083896 5.555848 4.933732 36 H 3.349693 2.966037 5.334029 4.133215 3.812905 37 H 4.556414 4.597005 4.285214 5.520690 5.550458 38 H 3.973920 2.854277 4.934476 5.021096 4.166345 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307300 4.621236 7.160113 3.950653 5.121868 43 H 7.561722 8.271440 2.221414 8.914805 9.539526 44 H 5.447493 4.658556 8.147612 5.912387 5.173683 45 H 9.206791 9.460038 2.733649 10.582459 10.810950 46 H 7.468713 6.705639 2.674490 8.703321 8.042700 47 H 11.247788 11.132232 4.647639 12.615165 12.512763 48 H 9.894483 8.925784 4.628870 11.104677 10.231614 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713154 8.830171 0.000000 24 C 8.026602 2.531918 9.800240 0.000000 25 C 2.087875 7.663845 5.218624 8.240859 0.000000 26 C 8.986530 3.010135 11.079746 1.404559 9.261216 27 C 8.379152 3.777843 9.802796 1.404032 8.284850 28 C 10.111629 4.392845 12.196990 2.426376 10.191835 29 C 9.574005 4.954290 11.044419 2.426678 9.309576 30 C 10.387381 5.210117 12.189877 2.806850 10.221502 31 C 11.661012 6.609103 13.463823 4.230265 11.360634 32 H 4.769389 4.220787 4.864377 5.680622 5.927666 33 H 3.261605 3.776654 6.106609 4.770197 3.893247 34 H 2.650192 4.433256 5.189382 6.035044 4.135253 35 H 6.311146 4.898834 5.690175 4.866033 6.504189 36 H 5.949923 5.809744 4.299429 6.363400 6.446797 37 H 6.865394 4.714487 5.933713 5.295838 7.529691 38 H 3.740336 5.586768 5.064184 5.680001 3.226886 39 H 4.612230 7.203448 3.373450 7.386030 4.188991 40 H 4.580897 8.529224 2.162871 10.014059 5.866170 41 H 5.566480 9.384010 2.144896 9.807550 5.255291 42 H 1.081392 6.871799 4.810562 8.371954 3.148958 43 H 7.543914 1.080710 9.798239 2.938109 8.440322 44 H 3.132419 8.506094 5.763714 8.848844 1.081007 45 H 8.994502 2.702872 11.293047 2.164293 9.476079 46 H 7.860297 4.051100 8.925170 2.148091 7.682237 47 H 10.907131 5.049339 13.172446 3.409734 11.037112 48 H 10.010306 5.899637 11.225779 3.410383 9.555907 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746236 5.232933 6.893497 6.470553 7.216641 34 H 6.978747 6.630212 8.243288 7.949885 8.682475 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284343 8.739059 7.523696 8.673370 37 H 6.527507 5.375435 7.590392 6.621018 7.638763 38 H 6.927909 5.493324 7.831220 6.589768 7.690649 39 H 8.742515 7.056202 9.650281 8.145989 9.392188 40 H 11.160581 10.311508 12.408546 11.647651 12.640892 41 H 11.164988 9.507454 12.113425 10.597356 11.862704 42 H 9.275033 8.864436 10.475329 10.112719 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761785 10.700651 9.684692 10.623043 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929661 2.487164 4.911739 4.842336 1.770642 38 H 8.877672 4.030776 2.560995 3.493460 3.464484 39 H 10.550661 4.310620 4.500695 4.652961 3.455200 40 H 14.000043 4.536777 6.138610 4.708168 6.439258 41 H 13.013252 5.809566 6.567534 6.204945 5.485708 42 H 12.184127 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584695 5.188157 5.963969 44 H 11.679567 6.869988 4.781296 5.187251 7.118223 45 H 4.580052 6.829907 5.822407 6.886261 6.743326 46 H 4.593948 5.574520 4.861669 6.218391 3.671026 47 H 2.674326 8.946702 7.719853 9.030245 8.213130 48 H 2.673213 8.048687 7.041222 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116937 4.647601 2.381579 0.000000 40 H 4.947232 6.184766 5.997770 4.953095 0.000000 41 H 4.479451 6.245562 4.718336 2.499416 4.300262 42 H 6.157946 6.977200 4.550684 5.270000 4.180371 43 H 6.856123 5.696425 6.559556 8.254943 9.368413 44 H 7.139462 8.291784 3.748844 4.557415 6.651521 45 H 8.034284 6.818255 7.356714 9.205898 11.167299 46 H 5.409358 4.673332 4.710947 6.088201 9.580726 47 H 9.744485 8.545447 8.813019 10.686975 13.296084 48 H 7.740087 6.971233 6.776928 8.169659 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035465 0.000000 43 H 10.423337 7.520677 0.000000 44 H 5.466329 4.165387 9.284467 0.000000 45 H 11.572418 9.170738 2.215658 10.156765 0.000000 46 H 8.519709 8.394412 4.799358 8.135880 4.297713 47 H 13.148642 11.230418 4.669997 11.550430 2.454574 48 H 10.575235 10.625103 6.335720 9.833301 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935825 0.0605729 0.0594234 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 3101.9881016249 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1627 1463. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1627 1463. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.58D-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 -0.000000388 -0.000004044 -0.000002088 2 9 -0.000000212 -0.000003046 -0.000002180 3 9 0.000000316 0.000002018 -0.000002564 4 8 0.000000192 0.000001932 0.000000730 5 7 -0.000000531 -0.000001664 0.000003022 6 7 0.000000035 -0.000000194 -0.000001216 7 7 0.000000138 0.000000346 0.000004291 8 7 -0.000000305 -0.000001890 0.000005114 9 7 0.000000269 0.000003369 0.000002583 10 6 0.000000014 0.000000025 -0.000000323 11 6 0.000000054 -0.000000485 -0.000002361 12 6 -0.000000277 -0.000001968 0.000001222 13 6 0.000000063 0.000000597 -0.000000853 14 6 0.000000288 0.000001477 -0.000003884 15 6 -0.000000150 -0.000001531 -0.000001821 16 6 -0.000000053 -0.000000979 -0.000001730 17 6 0.000000296 0.000002679 -0.000000678 18 6 -0.000000007 -0.000001455 -0.000000814 19 6 0.000000076 -0.000000546 -0.000002375 20 6 0.000000335 0.000003181 -0.000001203 21 6 -0.000000410 -0.000002490 0.000003660 22 6 -0.000000292 -0.000003845 -0.000001253 23 6 0.000000192 0.000001530 -0.000002013 24 6 0.000000009 -0.000000508 -0.000000041 25 6 -0.000000268 0.000000025 0.000005577 26 6 -0.000000352 -0.000001803 0.000000245 27 6 0.000000101 0.000001698 0.000000358 28 6 -0.000000186 -0.000000825 0.000001314 29 6 0.000000042 0.000002713 0.000000702 30 6 0.000000047 0.000001490 0.000001366 31 6 0.000000427 0.000002483 0.000001866 32 1 -0.000000054 -0.000001751 -0.000003269 33 1 -0.000000253 -0.000001984 0.000001980 34 1 -0.000000364 -0.000003422 0.000000472 35 1 0.000000392 0.000002779 -0.000003029 36 1 0.000000385 0.000002132 -0.000004294 37 1 0.000000313 0.000001080 -0.000005372 38 1 0.000000118 0.000001962 0.000002201 39 1 0.000000396 0.000003907 0.000000007 40 1 -0.000000072 -0.000001820 -0.000003034 41 1 0.000000523 0.000004812 -0.000000972 42 1 -0.000000487 -0.000004056 0.000002592 43 1 -0.000000483 -0.000005083 -0.000001046 44 1 -0.000000108 0.000001231 0.000006799 45 1 -0.000000338 -0.000003526 0.000000074 46 1 0.000000298 0.000002707 -0.000000149 47 1 -0.000000178 -0.000001760 0.000001328 48 1 0.000000451 0.000004503 0.000001057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006799 RMS 0.000002062 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 0.000000048 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 20 21 34 DE= -3.00D-11 DEPred=-2.24D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00286 0.00434 0.00547 Eigenvalues --- 0.00731 0.00986 0.01345 0.01431 0.01531 Eigenvalues --- 0.01568 0.01804 0.01908 0.02030 0.02042 Eigenvalues --- 0.02107 0.02118 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02409 Eigenvalues --- 0.02465 0.02508 0.02853 0.03289 0.04013 Eigenvalues --- 0.04901 0.05000 0.05144 0.05486 0.05629 Eigenvalues --- 0.05677 0.05858 0.06477 0.06747 0.07086 Eigenvalues --- 0.07855 0.08114 0.08364 0.09278 0.12627 Eigenvalues --- 0.14541 0.14667 0.15652 0.15996 0.15997 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16016 Eigenvalues --- 0.16030 0.16053 0.16086 0.16393 0.17207 Eigenvalues --- 0.17654 0.19347 0.19551 0.20293 0.21894 Eigenvalues --- 0.22451 0.22718 0.23248 0.23768 0.23898 Eigenvalues --- 0.24251 0.24420 0.24818 0.24949 0.24967 Eigenvalues --- 0.25075 0.25596 0.25976 0.26467 0.27067 Eigenvalues --- 0.27778 0.28903 0.29440 0.30485 0.31912 Eigenvalues --- 0.32555 0.33276 0.33741 0.34098 0.34445 Eigenvalues --- 0.34521 0.34530 0.34573 0.34953 0.35273 Eigenvalues --- 0.35349 0.35376 0.35421 0.35535 0.35585 Eigenvalues --- 0.35664 0.35837 0.35910 0.36392 0.36513 Eigenvalues --- 0.36982 0.41177 0.41622 0.42142 0.42234 Eigenvalues --- 0.42696 0.43148 0.44918 0.45075 0.45840 Eigenvalues --- 0.46376 0.46682 0.47066 0.47164 0.47477 Eigenvalues --- 0.47867 0.48196 0.48825 0.50472 0.50720 Eigenvalues --- 0.52178 0.53004 0.54847 0.55326 0.59604 Eigenvalues --- 0.62440 0.63051 1.22074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.49345841D-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= 1.32241969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000481 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 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-0.00239 D103 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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 0.000005 0.000004 NO Predicted change in Energy=-2.539432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761174 -1.457133 2.590296 2 9 0 -3.561213 -1.044534 1.720199 3 9 0 -6.948473 -0.992499 -1.519576 4 8 0 -0.807967 0.396975 -1.196149 5 7 0 -2.255495 1.996877 0.865943 6 7 0 1.600500 -1.023719 0.196344 7 7 0 -2.029990 2.790301 -0.216736 8 7 0 -3.936926 3.410366 0.845890 9 7 0 8.793501 0.589428 -1.734726 10 6 0 -1.523646 -0.146203 -0.106731 11 6 0 -0.842412 -1.501573 0.249881 12 6 0 -1.426836 0.829495 1.088573 13 6 0 -2.985994 -0.386917 -0.484877 14 6 0 -0.759859 -2.411121 -0.971228 15 6 0 0.517002 -1.309900 0.857774 16 6 0 -3.939266 -0.822875 0.435772 17 6 0 -3.439746 -0.164642 -1.786894 18 6 0 2.689728 -0.895495 1.030517 19 6 0 -5.271988 -1.033543 0.123081 20 6 0 -4.766600 -0.363461 -2.154534 21 6 0 -3.398349 2.372218 1.469227 22 6 0 2.417461 -1.094123 2.365325 23 6 0 -5.661038 -0.795930 -1.187253 24 6 0 3.997932 -0.576518 0.456189 25 6 0 -3.067698 3.617778 -0.173476 26 6 0 5.138158 -0.428330 1.262855 27 6 0 4.130931 -0.412517 -0.931875 28 6 0 6.369391 -0.129018 0.707642 29 6 0 5.357839 -0.113191 -1.499507 30 6 0 6.490292 0.031072 -0.682838 31 6 0 7.754769 0.337878 -1.259971 32 1 0 -1.481428 -1.970429 1.006727 33 1 0 -0.386715 1.149851 1.197303 34 1 0 -1.753137 0.369437 2.022092 35 1 0 -0.119314 -1.965825 -1.733879 36 1 0 -1.751780 -2.572784 -1.400855 37 1 0 -0.343380 -3.382356 -0.695415 38 1 0 -1.066913 1.333379 -1.264877 39 1 0 -2.718399 0.168886 -2.525225 40 1 0 -5.976044 -1.367664 0.874761 41 1 0 -5.107018 -0.188739 -3.168404 42 1 0 -3.781561 1.871232 2.347618 43 1 0 3.091537 -1.057684 3.209261 44 1 0 -3.188797 4.403060 -0.906445 45 1 0 5.064396 -0.547703 2.339268 46 1 0 3.252314 -0.524464 -1.557673 47 1 0 7.243062 -0.017190 1.340817 48 1 0 5.449595 0.010667 -2.573432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428356 0.000000 3 F 8.749034 4.687471 0.000000 4 O 4.498565 4.261854 6.304050 0.000000 5 N 4.899375 3.418309 6.054016 2.984501 0.000000 6 N 2.573581 5.381993 8.719535 3.123799 4.943790 7 N 5.806093 4.560956 6.340224 2.860175 1.361090 8 N 6.986246 4.555404 5.835243 4.800086 2.196716 9 N 9.349466 12.932336 15.822722 9.618487 11.437863 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124516 6.377626 2.386770 3.823021 12 C 3.503031 2.909726 6.372643 2.406247 1.448801 13 C 4.964204 2.371855 4.139876 2.421610 2.835634 14 C 3.988494 4.118121 6.372764 2.817500 5.004255 15 C 1.755828 4.176845 7.841291 2.981202 4.315273 16 C 5.209452 1.357133 3.592699 3.735804 3.312270 17 C 6.203068 3.617826 3.614965 2.755114 3.621072 18 C 2.543161 6.290640 9.970322 4.343086 5.731329 19 C 6.531893 2.340440 2.347469 4.869726 4.339876 20 C 7.366534 4.114653 2.357844 4.143373 4.582589 21 C 5.763883 3.429825 5.732158 4.209025 1.345714 22 C 1.710460 6.013585 10.140193 5.030990 5.799910 23 C 7.480099 3.595044 1.344086 4.997540 4.859332 24 C 3.975739 7.678375 11.131059 5.174415 6.774630 25 C 6.932057 5.056354 6.174711 4.065196 2.089829 26 C 4.688126 8.733152 12.415589 6.487236 7.791359 27 C 4.985195 8.161007 11.110129 5.011770 7.058595 28 C 6.063033 10.023988 13.530395 7.444162 8.884433 29 C 6.297778 9.528033 12.337703 6.194309 8.246854 30 C 6.763945 10.390586 13.503638 7.325433 9.096808 31 C 8.182725 11.783205 14.765589 8.563178 10.367120 32 H 2.792925 2.385756 6.101404 3.303152 4.044567 33 H 3.170874 3.894379 7.418070 2.544187 2.078363 34 H 3.159267 2.315080 6.433491 3.354277 2.058545 35 H 4.442130 4.962470 6.901500 2.519171 5.198592 36 H 4.846535 3.917981 5.432956 3.122845 5.125808 37 H 3.965152 4.653500 7.072334 3.840563 5.918630 38 H 5.098158 4.559242 6.329876 0.973975 2.528508 39 H 6.396868 4.495147 4.500408 2.338422 3.880187 40 H 6.952782 2.578873 2.611364 5.840517 5.016244 41 H 8.319082 5.198109 2.599157 4.765993 5.402227 42 H 5.636785 2.990635 5.760684 4.855304 2.130734 43 H 2.444027 6.817372 11.098106 6.060512 6.588796 44 H 7.884880 6.059227 6.604782 4.669153 3.130835 45 H 4.405428 8.662056 12.625274 6.919266 7.888370 46 H 4.927606 7.578857 10.211589 4.179190 6.524342 47 H 6.756441 10.859638 14.509746 8.451438 9.721345 48 H 7.127399 10.037101 12.483151 6.418974 8.668492 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123630 2.269373 0.000000 9 N 7.620403 11.148816 13.292142 0.000000 10 C 3.259168 2.981868 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835956 10.057921 1.558294 12 C 3.659950 2.431540 3.608371 10.605844 1.545998 13 C 4.680331 3.328747 4.134558 11.885785 1.529509 14 C 2.976474 5.407150 6.876436 10.042555 2.541766 15 C 1.301291 4.945037 6.489879 8.878567 2.539430 16 C 5.548573 4.138374 4.253061 12.993422 2.566595 17 C 5.484097 3.631046 4.467597 12.256577 2.548475 18 C 1.377935 6.116901 7.904876 6.863498 4.428013 19 C 6.872885 5.024720 4.696081 14.280178 3.858789 20 C 6.819276 4.603293 4.892103 13.600022 3.841542 21 C 6.175848 2.211259 1.325280 12.731255 3.512919 22 C 2.318806 6.444813 7.935827 7.765221 4.747836 23 C 7.395685 5.194946 4.979875 14.531093 4.325238 24 C 2.452588 6.937157 8.888705 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340845 4.068919 26 C 3.742588 7.995694 9.862383 4.835582 6.806982 27 C 2.837169 6.980431 9.103032 4.836117 5.720667 28 C 4.878959 8.940162 10.898005 3.515343 7.934956 29 C 4.221679 8.040883 10.213178 3.514651 7.021094 30 C 5.078939 8.968044 11.067227 2.592875 8.036575 31 C 6.469144 10.141214 12.270719 1.169459 9.362333 32 H 3.324343 4.945941 5.916780 10.938126 2.137609 33 H 3.110522 2.718627 4.223437 9.653353 2.161683 34 H 4.064617 3.309015 3.924237 11.197930 2.202371 35 H 2.751560 5.345385 7.080452 9.271871 2.816165 36 H 4.023484 5.499293 6.754318 11.014264 2.759547 37 H 3.183877 6.416813 7.837746 10.016878 3.494605 38 H 3.847878 2.036846 4.123856 9.899595 1.933667 39 H 5.242340 3.560175 4.832847 11.546670 2.715847 40 H 7.614628 5.835356 5.195037 15.125446 4.720079 41 H 7.550465 5.201454 5.516994 13.995907 4.713407 42 H 6.478835 3.238610 2.155982 13.283100 3.897699 43 H 3.361847 7.264605 8.657268 7.724531 5.755564 44 H 7.321437 2.102266 2.148445 12.601798 4.909996 45 H 4.100889 8.246559 9.945868 5.638858 7.038921 46 H 2.460553 6.378755 8.540794 5.654809 5.005808 47 H 5.844778 9.813128 11.704068 3.497258 8.886350 48 H 4.853571 8.320131 10.552559 3.495726 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047886 0.000000 15 C 1.501426 2.899790 3.863365 2.487631 0.000000 16 C 3.175797 3.077138 1.395127 3.822407 4.502621 17 C 3.561176 3.648072 1.396619 3.590789 4.895072 18 C 3.667798 4.463749 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842989 5.841965 20 C 4.740861 4.805717 2.441078 4.652644 6.155176 21 C 4.798528 2.532145 3.406081 5.983124 5.409421 22 C 3.907416 4.484308 6.149888 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164985 6.527976 24 C 4.932263 5.639582 7.049594 5.295268 3.579944 25 C 5.598114 3.472711 4.017616 6.504625 6.180256 26 C 6.159967 6.686677 8.310122 6.611293 4.721901 27 C 5.226541 6.042646 7.130995 5.283540 4.131420 28 C 7.355512 7.864159 9.434608 7.671557 5.972226 29 C 6.590227 7.322475 8.409754 6.556355 5.515669 30 C 7.549008 8.152073 9.487566 7.655858 6.312836 31 C 8.920468 9.489953 10.793057 8.952053 7.719151 32 H 1.095894 2.801651 2.645016 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185962 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054396 35 H 2.161875 4.182065 3.502972 1.090974 2.748054 36 H 2.167803 4.228279 2.672137 1.092988 3.441461 37 H 2.163322 4.700657 4.000048 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768526 3.741839 39 H 3.743123 3.894108 2.131559 3.592662 4.909104 40 H 5.173257 5.056532 3.427956 5.630725 6.493325 41 H 5.620949 5.718601 3.426272 5.353910 7.006904 42 H 4.941145 2.866207 3.708800 6.203544 5.551295 43 H 4.942765 5.336146 7.143736 5.843075 3.495903 44 H 6.458119 4.455892 4.812767 7.234431 7.034439 45 H 6.337649 6.752555 8.532902 6.953679 4.842991 46 H 4.581351 5.543488 6.331374 4.472239 3.732724 47 H 8.292673 8.714793 10.397280 8.667364 6.866172 48 H 7.060264 7.833650 8.699385 6.854884 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656017 6.785455 0.000000 19 C 1.385030 2.785697 8.014451 0.000000 20 C 2.757758 1.391126 8.125543 2.427335 0.000000 21 C 3.401358 4.127917 6.923518 4.113617 4.742119 22 C 6.648664 7.239595 1.376697 8.009929 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941046 7.779467 1.463897 9.287155 9.147584 25 C 4.566204 4.128952 7.413986 5.155738 4.760370 26 C 9.123560 9.107740 2.503404 10.489829 10.477929 27 C 8.195543 7.622837 2.482200 9.482273 8.981279 28 C 10.335557 10.121419 3.772486 11.691090 11.500318 29 C 9.522873 8.802428 3.759234 10.792270 10.148693 30 C 10.524077 9.993142 4.270643 11.837827 11.359541 31 C 11.873219 11.218169 5.694047 13.171561 12.572860 32 H 2.771973 3.860077 4.307505 4.003365 4.834074 33 H 4.134271 4.467026 3.698075 5.457753 5.719119 34 H 2.952487 4.199793 4.724650 4.237560 5.202144 35 H 4.539356 3.777875 4.083897 5.555853 4.933740 36 H 3.349697 2.966041 5.334029 4.133220 3.812910 37 H 4.556415 4.597008 4.285216 5.520692 5.550462 38 H 3.973921 2.854279 4.934477 5.021097 4.166346 39 H 3.352850 1.084765 6.559272 3.870424 2.148473 40 H 2.153596 3.868395 8.680024 1.082753 3.412888 41 H 3.841335 2.165398 8.883676 3.402173 1.083672 42 H 3.307301 4.621235 7.160106 3.950653 5.121867 43 H 7.561717 8.271441 2.221414 8.914799 9.539526 44 H 5.447490 4.658548 8.147611 5.912382 5.173674 45 H 9.206788 9.460041 2.733648 10.582456 10.810952 46 H 7.468714 6.705645 2.674490 8.703323 8.042708 47 H 11.247786 11.132237 4.647639 12.615163 12.512768 48 H 9.894484 8.925792 4.628871 11.104680 10.231623 21 22 23 24 25 21 C 0.000000 22 C 6.829507 0.000000 23 C 4.713152 8.830169 0.000000 24 C 8.026597 2.531917 9.800242 0.000000 25 C 2.087876 7.663844 5.218619 8.240857 0.000000 26 C 8.986524 3.010135 11.079747 1.404559 9.261215 27 C 8.379147 3.777843 9.802800 1.404032 8.284848 28 C 10.111624 4.392845 12.196992 2.426376 10.191834 29 C 9.574000 4.954289 11.044424 2.426678 9.309574 30 C 10.387376 5.210117 12.189881 2.806850 10.221501 31 C 11.661007 6.609104 13.463829 4.230266 11.360634 32 H 4.769389 4.220787 4.864374 5.680622 5.927663 33 H 3.261604 3.776652 6.106608 4.770192 3.893246 34 H 2.650191 4.433250 5.189380 6.035037 4.135252 35 H 6.311147 4.898834 5.690181 4.866034 6.504187 36 H 5.949925 5.809744 4.299435 6.363402 6.446795 37 H 6.865394 4.714487 5.933716 5.295839 7.529689 38 H 3.740335 5.586770 5.064185 5.680002 3.226884 39 H 4.612228 7.203453 3.373450 7.386037 4.188985 40 H 4.580897 8.529217 2.162871 10.014056 5.866167 41 H 5.566477 9.384012 2.144896 9.807556 5.255283 42 H 1.081392 6.871792 4.810561 8.371947 3.148959 43 H 7.543909 1.080710 9.798236 2.938109 8.440322 44 H 3.132419 8.506094 5.763707 8.848844 1.081007 45 H 8.994496 2.702872 11.293047 2.164293 9.476079 46 H 7.860293 4.051100 8.925175 2.148091 7.682234 47 H 10.907125 5.049339 13.172448 3.409734 11.037112 48 H 10.010301 5.899637 11.225786 3.410383 9.555905 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427961 0.000000 30 C 2.413511 2.413581 1.404877 1.403642 0.000000 31 C 3.714616 3.715231 2.451278 2.450737 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746231 5.232926 6.893492 6.470546 7.216635 34 H 6.978740 6.630205 8.243281 7.949879 8.682468 35 H 6.243823 4.595711 7.172041 5.786743 6.984209 36 H 7.691897 6.284345 8.739060 7.523697 8.673371 37 H 6.527508 5.375437 7.590393 6.621021 7.638765 38 H 6.927911 5.493325 7.831222 6.589769 7.690651 39 H 8.742522 7.056211 9.650289 8.145998 9.392197 40 H 11.160576 10.311508 12.408543 11.647651 12.640891 41 H 11.164994 9.507463 12.113433 10.597366 11.862713 42 H 9.275025 8.864430 10.475321 10.112713 10.866500 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868454 8.761783 10.700652 9.684691 10.623043 45 H 1.085521 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147713 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542906 3.312229 0.000000 34 H 10.058489 2.565105 1.776635 0.000000 35 H 8.217835 3.060441 4.286114 4.714886 0.000000 36 H 9.943152 2.496472 4.740448 4.513672 1.773203 37 H 8.929663 2.487163 4.911738 4.842335 1.770642 38 H 8.877675 4.030776 2.560992 3.493458 3.464485 39 H 10.550671 4.310620 4.500695 4.652960 3.455208 40 H 14.000042 4.536774 6.138609 4.708167 6.439262 41 H 13.013263 5.809565 6.567533 6.204944 5.485717 42 H 12.184120 4.674073 3.656309 2.544772 6.692808 43 H 6.608129 5.157157 4.584694 5.188151 5.963969 44 H 11.679568 6.869985 4.781296 5.187250 7.118221 45 H 4.580053 6.829907 5.822404 6.886254 6.743326 46 H 4.593948 5.574520 4.861662 6.218385 3.671028 47 H 2.674326 8.946702 7.719849 9.030238 8.213131 48 H 2.673213 8.048687 7.041214 8.551427 5.968595 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968078 4.804783 0.000000 39 H 3.116940 4.647605 2.381581 0.000000 40 H 4.947237 6.184767 5.997771 4.953095 0.000000 41 H 4.479456 6.245567 4.718338 2.499416 4.300262 42 H 6.157950 6.977201 4.550684 5.270000 4.180372 43 H 6.856123 5.696425 6.559558 8.254947 9.368405 44 H 7.139458 8.291781 3.748841 4.557406 6.651518 45 H 8.034285 6.818255 7.356716 9.205905 11.167293 46 H 5.409359 4.673335 4.710948 6.088210 9.580727 47 H 9.744486 8.545449 8.813022 10.686983 13.296080 48 H 7.740088 6.971235 6.776929 8.169668 12.013954 41 42 43 44 45 41 H 0.000000 42 H 6.035463 0.000000 43 H 10.423338 7.520669 0.000000 44 H 5.466319 4.165387 9.284469 0.000000 45 H 11.572423 9.170729 2.215658 10.156766 0.000000 46 H 8.519718 8.394406 4.799358 8.135877 4.297713 47 H 13.148649 11.230410 4.669997 11.550432 2.454574 48 H 10.575247 10.625097 6.335721 9.833300 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935830 0.0605729 0.0594233 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 3101.9884436368 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1460 487. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000318 -0.000004355 -0.000002032 2 9 -0.000000242 -0.000003064 -0.000002005 3 9 0.000000303 0.000002014 -0.000002567 4 8 0.000000129 0.000001813 0.000000670 5 7 0.000000024 -0.000001523 0.000003137 6 7 -0.000000001 -0.000000325 -0.000001235 7 7 -0.000000407 0.000000083 0.000004485 8 7 -0.000000379 -0.000001407 0.000005019 9 7 0.000000162 0.000003274 0.000002604 10 6 0.000000025 0.000000046 -0.000000282 11 6 0.000000015 -0.000000489 -0.000002440 12 6 -0.000000245 -0.000001794 0.000001368 13 6 0.000000107 0.000000558 -0.000001074 14 6 0.000000304 0.000001510 -0.000003863 15 6 0.000000036 -0.000001254 -0.000001891 16 6 -0.000000023 -0.000000989 -0.000001873 17 6 0.000000293 0.000002648 -0.000000596 18 6 -0.000000317 -0.000001641 -0.000000844 19 6 0.000000005 -0.000000561 -0.000002340 20 6 0.000000396 0.000003179 -0.000001161 21 6 -0.000000395 -0.000002790 0.000003313 22 6 -0.000000351 -0.000003626 -0.000001121 23 6 0.000000253 0.000001578 -0.000002107 24 6 -0.000000102 -0.000000550 -0.000000174 25 6 -0.000000190 0.000000103 0.000005563 26 6 0.000000007 -0.000001736 0.000000411 27 6 0.000000260 0.000001783 -0.000000014 28 6 -0.000000025 -0.000000756 0.000000699 29 6 0.000000466 0.000002757 0.000001088 30 6 0.000000098 0.000001447 0.000001242 31 6 -0.000000053 0.000002509 0.000002158 32 1 -0.000000054 -0.000001778 -0.000003255 33 1 -0.000000298 -0.000002028 0.000001996 34 1 -0.000000357 -0.000003439 0.000000530 35 1 0.000000397 0.000002786 -0.000003033 36 1 0.000000374 0.000002150 -0.000004282 37 1 0.000000308 0.000001076 -0.000005378 38 1 0.000000120 0.000001956 0.000002154 39 1 0.000000394 0.000003911 0.000000030 40 1 -0.000000078 -0.000001827 -0.000003010 41 1 0.000000521 0.000004808 -0.000000951 42 1 -0.000000536 -0.000004118 0.000002649 43 1 -0.000000459 -0.000005049 -0.000001010 44 1 -0.000000145 0.000001258 0.000006850 45 1 -0.000000382 -0.000003536 0.000000192 46 1 0.000000262 0.000002696 -0.000000118 47 1 -0.000000282 -0.000001782 0.000001349 48 1 0.000000381 0.000004475 0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006850 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000054 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 20 21 35 DE= 2.73D-12 DEPred=-2.54D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00287 0.00433 0.00546 Eigenvalues --- 0.00731 0.00981 0.01355 0.01428 0.01531 Eigenvalues --- 0.01568 0.01804 0.01910 0.02030 0.02042 Eigenvalues --- 0.02106 0.02118 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02414 Eigenvalues --- 0.02465 0.02501 0.02841 0.03366 0.04015 Eigenvalues --- 0.04885 0.04990 0.05144 0.05485 0.05629 Eigenvalues --- 0.05677 0.05855 0.06487 0.06753 0.07092 Eigenvalues --- 0.07881 0.08104 0.08378 0.09284 0.12637 Eigenvalues --- 0.14561 0.14688 0.15648 0.15995 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16028 0.16051 0.16086 0.16391 0.17218 Eigenvalues --- 0.17659 0.19354 0.19574 0.20294 0.21897 Eigenvalues --- 0.22457 0.22731 0.23256 0.23770 0.23918 Eigenvalues --- 0.24258 0.24393 0.24821 0.24949 0.24966 Eigenvalues --- 0.25071 0.25608 0.26003 0.26456 0.27063 Eigenvalues --- 0.27783 0.28878 0.29424 0.30422 0.31991 Eigenvalues --- 0.32583 0.33251 0.33752 0.34111 0.34452 Eigenvalues --- 0.34526 0.34538 0.34573 0.34958 0.35274 Eigenvalues --- 0.35345 0.35376 0.35421 0.35536 0.35585 Eigenvalues --- 0.35664 0.35837 0.35910 0.36389 0.36523 Eigenvalues --- 0.37030 0.41233 0.41618 0.42137 0.42291 Eigenvalues --- 0.42837 0.43142 0.44839 0.45110 0.45777 Eigenvalues --- 0.46415 0.46679 0.47048 0.47211 0.47475 Eigenvalues --- 0.47850 0.48186 0.48861 0.50412 0.50652 Eigenvalues --- 0.52208 0.53011 0.54816 0.55322 0.59655 Eigenvalues --- 0.62425 0.63149 1.22100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.63773594D-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= 1.32397672D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000519 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89786 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D2 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00650 D4 -3.13642 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 -0.00000 0.00000 -0.00000 -0.00000 -2.87903 D6 -0.80396 -0.00000 0.00000 -0.00000 -0.00000 -0.80396 D7 1.31909 0.00000 0.00000 -0.00000 -0.00000 1.31909 D8 3.00415 0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 0.00000 0.00000 0.00000 0.00000 0.01596 D10 -1.03730 0.00000 0.00000 0.00000 0.00000 -1.03730 D11 1.04811 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0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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 0.000005 0.000004 NO Predicted change in Energy=-2.520908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457133 2.590300 2 9 0 -3.561220 -1.044533 1.720198 3 9 0 -6.948468 -0.992501 -1.519589 4 8 0 -0.807965 0.396976 -1.196143 5 7 0 -2.255498 1.996878 0.865947 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029991 2.790302 -0.216730 8 7 0 -3.936928 3.410368 0.845891 9 7 0 8.793498 0.589425 -1.734734 10 6 0 -1.523647 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249886 12 6 0 -1.426839 0.829495 1.088579 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759860 -2.411120 -0.971222 15 6 0 0.517002 -1.309899 0.857778 16 6 0 -3.939267 -0.822875 0.435769 17 6 0 -3.439740 -0.164643 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123074 20 6 0 -4.766594 -0.363462 -2.154539 21 6 0 -3.398354 2.372217 1.469227 22 6 0 2.417464 -1.094121 2.365327 23 6 0 -5.661035 -0.795932 -1.187261 24 6 0 3.997932 -0.576518 0.456187 25 6 0 -3.067697 3.617782 -0.173471 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130930 -0.412518 -0.931877 28 6 0 6.369391 -0.129019 0.707637 29 6 0 5.357837 -0.113193 -1.499510 30 6 0 6.490291 0.031071 -0.682843 31 6 0 7.754766 0.337876 -1.259978 32 1 0 -1.481428 -1.970428 1.006733 33 1 0 -0.386719 1.149851 1.197312 34 1 0 -1.753143 0.369437 2.022096 35 1 0 -0.119315 -1.965825 -1.733875 36 1 0 -1.751781 -2.572784 -1.400849 37 1 0 -0.343381 -3.382356 -0.695410 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718391 0.168885 -2.525224 40 1 0 -5.976048 -1.367665 0.874752 41 1 0 -5.107008 -0.188741 -3.168411 42 1 0 -3.781570 1.871230 2.347616 43 1 0 3.091540 -1.057680 3.209262 44 1 0 -3.188794 4.403065 -0.906439 45 1 0 5.064399 -0.547702 2.339266 46 1 0 3.252312 -0.524465 -1.557674 47 1 0 7.243063 -0.017190 1.340812 48 1 0 5.449592 0.010664 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428366 0.000000 3 F 8.749040 4.687471 0.000000 4 O 4.498563 4.261854 6.304049 0.000000 5 N 4.899378 3.418309 6.054018 2.984502 0.000000 6 N 2.573582 5.381998 8.719533 3.123796 4.943793 7 N 5.806095 4.560956 6.340225 2.860176 1.361090 8 N 6.986252 4.555405 5.835249 4.800088 2.196717 9 N 9.349465 12.932341 15.822714 9.618483 11.437866 10 C 3.770001 2.880340 5.669311 1.412115 2.464649 11 C 2.837430 3.124519 6.377626 2.386770 3.823022 12 C 3.503034 2.909726 6.372644 2.406248 1.448801 13 C 4.964207 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118121 6.372759 2.817500 5.004255 15 C 1.755828 4.176851 7.841292 2.981200 4.315275 16 C 5.209459 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621074 18 C 2.543161 6.290647 9.970321 4.343082 5.731333 19 C 6.531900 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143372 4.582591 21 C 5.763890 3.429825 5.732160 4.209025 1.345714 22 C 1.710460 6.013593 10.140196 5.030986 5.799912 23 C 7.480104 3.595044 1.344086 4.997539 4.859334 24 C 3.975739 7.678381 11.131056 5.174412 6.774634 25 C 6.932060 5.056355 6.174716 4.065198 2.089829 26 C 4.688126 8.733160 12.415588 6.487232 7.791363 27 C 4.985196 8.161011 11.110123 5.011766 7.058599 28 C 6.063033 10.023995 13.530392 7.444158 8.884437 29 C 6.297778 9.528038 12.337696 6.194306 8.246858 30 C 6.763945 10.390592 13.503632 7.325429 9.096811 31 C 8.182724 11.783210 14.765581 8.563173 10.367123 32 H 2.792925 2.385760 6.101408 3.303152 4.044567 33 H 3.170875 3.894379 7.418071 2.544188 2.078363 34 H 3.159274 2.315080 6.433492 3.354278 2.058545 35 H 4.442130 4.962469 6.901493 2.519171 5.198592 36 H 4.846535 3.917978 5.432950 3.122846 5.125808 37 H 3.965151 4.653500 7.072330 3.840563 5.918630 38 H 5.098158 4.559242 6.329874 0.973975 2.528509 39 H 6.396867 4.495147 4.500408 2.338420 3.880189 40 H 6.952791 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402230 42 H 5.636794 2.990633 5.760684 4.855304 2.130734 43 H 2.444027 6.817382 11.098110 6.060508 6.588799 44 H 7.884882 6.059228 6.604788 4.669156 3.130835 45 H 4.405428 8.662066 12.625275 6.919262 7.888374 46 H 4.927606 7.578860 10.211582 4.179187 6.524345 47 H 6.756441 10.859645 14.509744 8.451433 9.721349 48 H 7.127399 10.037104 12.483141 6.418971 8.668495 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148817 13.292144 0.000000 10 C 3.259168 2.981869 4.402341 10.470675 0.000000 11 C 2.489785 4.477528 5.835958 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545999 13 C 4.680330 3.328749 4.134562 11.885781 1.529509 14 C 2.976473 5.407152 6.876437 10.042553 2.541766 15 C 1.301291 4.945037 6.489881 8.878566 2.539430 16 C 5.548574 4.138375 4.253064 12.993421 2.566595 17 C 5.484093 3.631049 4.467602 12.256568 2.548474 18 C 1.377935 6.116902 7.904880 6.863498 4.428013 19 C 6.872886 5.024721 4.696085 14.280175 3.858789 20 C 6.819272 4.603296 4.892109 13.600012 3.841542 21 C 6.175852 2.211259 1.325280 12.731260 3.512919 22 C 2.318807 6.444813 7.935830 7.765220 4.747836 23 C 7.395683 5.194948 4.979881 14.531086 4.325238 24 C 2.452588 6.937158 8.888709 5.399724 5.566855 25 C 6.593357 1.327941 1.355612 12.340844 4.068921 26 C 3.742588 7.995695 9.862387 4.835581 6.806982 27 C 2.837169 6.980433 9.103035 4.836116 5.720667 28 C 4.878959 8.940163 10.898009 3.515343 7.934956 29 C 4.221679 8.040884 10.213181 3.514650 7.021094 30 C 5.078938 8.968045 11.067230 2.592875 8.036574 31 C 6.469144 10.141215 12.270722 1.169459 9.362332 32 H 3.324343 4.945941 5.916783 10.938125 2.137609 33 H 3.110527 2.718628 4.223437 9.653360 2.161684 34 H 4.064623 3.309015 3.924238 11.197937 2.202371 35 H 2.751559 5.345386 7.080453 9.271869 2.816165 36 H 4.023483 5.499294 6.754319 11.014262 2.759547 37 H 3.183876 6.416814 7.837748 10.016875 3.494605 38 H 3.847877 2.036848 4.123857 9.899591 1.933668 39 H 5.242333 3.560178 4.832852 11.546658 2.715846 40 H 7.614630 5.835357 5.195040 15.125445 4.720079 41 H 7.550459 5.201457 5.517001 13.995894 4.713406 42 H 6.478840 3.238610 2.155982 13.283107 3.897698 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321438 2.102267 2.148444 12.601795 4.909998 45 H 4.100890 8.246560 9.945872 5.638858 7.038922 46 H 2.460554 6.378757 8.540797 5.654808 5.005807 47 H 5.844778 9.813128 11.704072 3.497258 8.886350 48 H 4.853571 8.320133 10.552561 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545356 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899793 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502624 17 C 3.561175 3.648072 1.396619 3.590785 4.895071 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842985 5.841967 20 C 4.740860 4.805717 2.441078 4.652640 6.155175 21 C 4.798529 2.532145 3.406081 5.983123 5.409424 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164980 6.527977 24 C 4.932263 5.639587 7.049593 5.295266 3.579944 25 C 5.598116 3.472712 4.017619 6.504627 6.180257 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042651 7.130992 5.283539 4.131420 28 C 7.355512 7.864164 9.434607 7.671556 5.972226 29 C 6.590226 7.322479 8.409751 6.556354 5.515669 30 C 7.549007 8.152077 9.487563 7.655857 6.312835 31 C 8.920467 9.489957 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054401 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672133 1.092988 3.441460 37 H 2.163322 4.700658 4.000046 1.092166 2.729052 38 H 3.222087 2.433552 2.692710 3.768526 3.741837 39 H 3.743121 3.894108 2.131559 3.592658 4.909101 40 H 5.173258 5.056533 3.427956 5.630722 6.493329 41 H 5.620948 5.718602 3.426271 5.353905 7.006902 42 H 4.941145 2.866207 3.708799 6.203543 5.551299 43 H 4.942765 5.336148 7.143738 5.843075 3.495903 44 H 6.458121 4.455893 4.812772 7.234434 7.034440 45 H 6.337649 6.752560 8.532903 6.953678 4.842991 46 H 4.581351 5.543493 6.331371 4.472238 3.732724 47 H 8.292673 8.714798 10.397279 8.667363 6.866172 48 H 7.060263 7.833654 8.699381 6.854883 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757758 1.391126 8.125540 2.427335 0.000000 21 C 3.401359 4.127918 6.923523 4.113618 4.742121 22 C 6.648669 7.239593 1.376698 8.009934 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779462 1.463898 9.287157 9.147579 25 C 4.566207 4.128958 7.413987 5.155742 4.760376 26 C 9.123564 9.107736 2.503404 10.489832 10.477925 27 C 8.195543 7.622830 2.482200 9.482272 8.981271 28 C 10.335560 10.121414 3.772486 11.691091 11.500312 29 C 9.522873 8.802421 3.759234 10.792268 10.148685 30 C 10.524077 9.993135 4.270643 11.837826 11.359533 31 C 11.873219 11.218161 5.694047 13.171559 12.572850 32 H 2.771976 3.860078 4.307505 4.003369 4.834076 33 H 4.134271 4.467027 3.698080 5.457753 5.719119 34 H 2.952488 4.199794 4.724658 4.237561 5.202145 35 H 4.539352 3.777868 4.083896 5.555848 4.933733 36 H 3.349693 2.966038 5.334028 4.133215 3.812905 37 H 4.556414 4.597005 4.285214 5.520689 5.550458 38 H 3.973921 2.854277 4.934475 5.021096 4.166345 39 H 3.352850 1.084765 6.559265 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883671 3.402173 1.083672 42 H 3.307300 4.621235 7.160113 3.950652 5.121868 43 H 7.561723 8.271440 2.221415 8.914806 9.539527 44 H 5.447493 4.658555 8.147611 5.912387 5.173682 45 H 9.206792 9.460038 2.733649 10.582460 10.810950 46 H 7.468713 6.705638 2.674490 8.703320 8.042699 47 H 11.247788 11.132232 4.647639 12.615165 12.512763 48 H 9.894482 8.925783 4.628871 11.104676 10.231612 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713154 8.830172 0.000000 24 C 8.026602 2.531918 9.800240 0.000000 25 C 2.087875 7.663844 5.218624 8.240858 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261216 27 C 8.379151 3.777843 9.802795 1.404032 8.284849 28 C 10.111630 4.392845 12.196990 2.426376 10.191835 29 C 9.574005 4.954290 11.044418 2.426678 9.309575 30 C 10.387381 5.210117 12.189876 2.806850 10.221501 31 C 11.661012 6.609103 13.463823 4.230265 11.360633 32 H 4.769389 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106609 4.770197 3.893247 34 H 2.650192 4.433257 5.189381 6.035044 4.135253 35 H 6.311146 4.898833 5.690175 4.866033 6.504189 36 H 5.949923 5.809744 4.299429 6.363400 6.446797 37 H 6.865394 4.714487 5.933713 5.295838 7.529691 38 H 3.740335 5.586767 5.064184 5.679999 3.226886 39 H 4.612230 7.203448 3.373450 7.386029 4.188990 40 H 4.580897 8.529224 2.162871 10.014059 5.866170 41 H 5.566480 9.384010 2.144896 9.807549 5.255290 42 H 1.081392 6.871800 4.810561 8.371955 3.148959 43 H 7.543915 1.080710 9.798239 2.938109 8.440322 44 H 3.132419 8.506093 5.763714 8.848843 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476080 46 H 7.860296 4.051100 8.925169 2.148091 7.682235 47 H 10.907132 5.049339 13.172446 3.409734 11.037112 48 H 10.010305 5.899638 11.225778 3.410383 9.555906 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391004 33 H 5.746236 5.232933 6.893498 6.470553 7.216641 34 H 6.978749 6.630212 8.243289 7.949886 8.682476 35 H 6.243821 4.595710 7.172040 5.786741 6.984208 36 H 7.691896 6.284343 8.739058 7.523696 8.673370 37 H 6.527507 5.375435 7.590392 6.621019 7.638763 38 H 6.927908 5.493323 7.831219 6.589767 7.690648 39 H 8.742515 7.056201 9.650281 8.145988 9.392187 40 H 11.160581 10.311508 12.408547 11.647651 12.640892 41 H 11.164988 9.507453 12.113425 10.597355 11.862702 42 H 9.275034 8.864436 10.475330 10.112719 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868452 8.761783 10.700651 9.684690 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312227 0.000000 34 H 10.058496 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286117 4.714887 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929661 2.487163 4.911739 4.842336 1.770642 38 H 8.877671 4.030776 2.560994 3.493460 3.464484 39 H 10.550660 4.310621 4.500695 4.652961 3.455201 40 H 14.000042 4.536778 6.138610 4.708168 6.439258 41 H 13.013250 5.809567 6.567533 6.204945 5.485708 42 H 12.184127 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584695 5.188157 5.963968 44 H 11.679565 6.869988 4.781296 5.187251 7.118223 45 H 4.580052 6.829907 5.822408 6.886262 6.743325 46 H 4.593947 5.574520 4.861669 6.218391 3.671026 47 H 2.674325 8.946702 7.719854 9.030246 8.213129 48 H 2.673213 8.048687 7.041222 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116938 4.647602 2.381579 0.000000 40 H 4.947231 6.184766 5.997770 4.953095 0.000000 41 H 4.479451 6.245562 4.718336 2.499416 4.300262 42 H 6.157946 6.977200 4.550684 5.270000 4.180371 43 H 6.856123 5.696425 6.559555 8.254943 9.368413 44 H 7.139462 8.291784 3.748843 4.557414 6.651522 45 H 8.034284 6.818255 7.356714 9.205898 11.167300 46 H 5.409358 4.673333 4.710946 6.088200 9.580725 47 H 9.744485 8.545447 8.813019 10.686974 13.296085 48 H 7.740087 6.971233 6.776926 8.169657 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035464 0.000000 43 H 10.423337 7.520677 0.000000 44 H 5.466328 4.165387 9.284467 0.000000 45 H 11.572418 9.170739 2.215659 10.156765 0.000000 46 H 8.519707 8.394411 4.799359 8.135877 4.297713 47 H 13.148642 11.230419 4.669997 11.550430 2.454574 48 H 10.575233 10.625102 6.335721 9.833299 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935825 0.0605729 0.0594234 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 3101.9881340554 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1527 399. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2572 210. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000352 -0.000004074 -0.000002011 2 9 -0.000000190 -0.000003072 -0.000002035 3 9 0.000000270 0.000002008 -0.000002568 4 8 0.000000152 0.000001951 0.000000735 5 7 -0.000000381 -0.000001548 0.000002805 6 7 0.000000010 -0.000000191 -0.000001229 7 7 -0.000000048 0.000000248 0.000004505 8 7 -0.000000448 -0.000001668 0.000005029 9 7 0.000000160 0.000003337 0.000002628 10 6 -0.000000053 0.000000036 -0.000000316 11 6 -0.000000028 -0.000000475 -0.000002415 12 6 -0.000000329 -0.000001874 0.000001254 13 6 0.000000057 0.000000601 -0.000000980 14 6 0.000000283 0.000001481 -0.000003888 15 6 0.000000007 -0.000001492 -0.000001900 16 6 0.000000039 -0.000000920 -0.000001934 17 6 0.000000318 0.000002652 -0.000000559 18 6 -0.000000291 -0.000001544 -0.000000795 19 6 -0.000000007 -0.000000576 -0.000002330 20 6 0.000000413 0.000003191 -0.000001179 21 6 -0.000000260 -0.000002709 0.000003713 22 6 -0.000000308 -0.000003831 -0.000001146 23 6 0.000000237 0.000001557 -0.000002071 24 6 -0.000000107 -0.000000522 -0.000000159 25 6 -0.000000104 -0.000000037 0.000005524 26 6 -0.000000010 -0.000001756 0.000000465 27 6 0.000000205 0.000001756 0.000000016 28 6 -0.000000029 -0.000000744 0.000000766 29 6 0.000000408 0.000002756 0.000001016 30 6 0.000000074 0.000001494 0.000001325 31 6 0.000000138 0.000002425 0.000002012 32 1 -0.000000055 -0.000001762 -0.000003257 33 1 -0.000000265 -0.000001997 0.000001986 34 1 -0.000000357 -0.000003428 0.000000479 35 1 0.000000392 0.000002781 -0.000003024 36 1 0.000000393 0.000002134 -0.000004285 37 1 0.000000318 0.000001075 -0.000005370 38 1 0.000000140 0.000001922 0.000002197 39 1 0.000000365 0.000003895 0.000000026 40 1 -0.000000078 -0.000001826 -0.000003017 41 1 0.000000510 0.000004809 -0.000000968 42 1 -0.000000535 -0.000004072 0.000002646 43 1 -0.000000461 -0.000005074 -0.000001035 44 1 -0.000000135 0.000001239 0.000006816 45 1 -0.000000399 -0.000003544 0.000000158 46 1 0.000000246 0.000002691 -0.000000108 47 1 -0.000000280 -0.000001783 0.000001361 48 1 0.000000377 0.000004480 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006816 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000040 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 20 21 36 DE= 5.55D-11 DEPred=-2.52D-12 R=-2.20D+01 Trust test=-2.20D+01 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00290 0.00431 0.00547 Eigenvalues --- 0.00732 0.00983 0.01346 0.01431 0.01530 Eigenvalues --- 0.01570 0.01804 0.01909 0.02030 0.02042 Eigenvalues --- 0.02106 0.02118 0.02128 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02412 Eigenvalues --- 0.02465 0.02514 0.02856 0.03386 0.04015 Eigenvalues --- 0.04903 0.05003 0.05155 0.05487 0.05629 Eigenvalues --- 0.05677 0.05856 0.06486 0.06754 0.07089 Eigenvalues --- 0.07868 0.08109 0.08374 0.09286 0.12629 Eigenvalues --- 0.14530 0.14669 0.15648 0.15991 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16018 Eigenvalues --- 0.16037 0.16053 0.16087 0.16388 0.17218 Eigenvalues --- 0.17674 0.19354 0.19556 0.20355 0.21896 Eigenvalues --- 0.22463 0.22739 0.23245 0.23769 0.23921 Eigenvalues --- 0.24260 0.24367 0.24821 0.24954 0.24966 Eigenvalues --- 0.25071 0.25622 0.25986 0.26497 0.27067 Eigenvalues --- 0.27791 0.28966 0.29418 0.30442 0.31998 Eigenvalues --- 0.32543 0.33175 0.33761 0.34115 0.34457 Eigenvalues --- 0.34522 0.34539 0.34571 0.34968 0.35268 Eigenvalues --- 0.35335 0.35377 0.35421 0.35537 0.35582 Eigenvalues --- 0.35665 0.35825 0.35910 0.36344 0.36544 Eigenvalues --- 0.37046 0.41494 0.41570 0.42174 0.42522 Eigenvalues --- 0.42682 0.43187 0.44817 0.45103 0.45627 Eigenvalues --- 0.46334 0.46678 0.47002 0.47202 0.47465 Eigenvalues --- 0.47845 0.48181 0.48844 0.50321 0.50789 Eigenvalues --- 0.52239 0.53027 0.54839 0.55254 0.59632 Eigenvalues --- 0.62423 0.63007 1.22036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.66895247D-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= 1.32478303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000191 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.569871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457129 2.590300 2 9 0 -3.561217 -1.044535 1.720197 3 9 0 -6.948469 -0.992500 -1.519586 4 8 0 -0.807965 0.396977 -1.196144 5 7 0 -2.255498 1.996878 0.865946 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029991 2.790302 -0.216731 8 7 0 -3.936929 3.410366 0.845889 9 7 0 8.793499 0.589425 -1.734733 10 6 0 -1.523647 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439742 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123075 20 6 0 -4.766596 -0.363461 -2.154538 21 6 0 -3.398353 2.372217 1.469227 22 6 0 2.417463 -1.094120 2.365327 23 6 0 -5.661036 -0.795931 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067698 3.617779 -0.173474 26 6 0 5.138160 -0.428332 1.262852 27 6 0 4.130930 -0.412516 -0.931876 28 6 0 6.369392 -0.129021 0.707637 29 6 0 5.357838 -0.113191 -1.499509 30 6 0 6.490291 0.031070 -0.682842 31 6 0 7.754767 0.337875 -1.259977 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751780 -2.572785 -1.400850 37 1 0 -0.343379 -3.382355 -0.695411 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718393 0.168887 -2.525224 40 1 0 -5.976046 -1.367666 0.874754 41 1 0 -5.107011 -0.188739 -3.168409 42 1 0 -3.781568 1.871231 2.347617 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188796 4.403061 -0.906443 45 1 0 5.064399 -0.547706 2.339266 46 1 0 3.252312 -0.524462 -1.557673 47 1 0 7.243064 -0.017194 1.340812 48 1 0 5.449592 0.010667 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498562 4.261854 6.304050 0.000000 5 N 4.899375 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719533 3.123797 4.943792 7 N 5.806092 4.560956 6.340225 2.860174 1.361090 8 N 6.986248 4.555406 5.835245 4.800086 2.196716 9 N 9.349465 12.932338 15.822716 9.618484 11.437866 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837431 3.124516 6.377626 2.386770 3.823021 12 C 3.503031 2.909726 6.372643 2.406247 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835634 14 C 3.988495 4.118119 6.372761 2.817501 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755114 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143373 4.582590 21 C 5.763886 3.429826 5.732159 4.209024 1.345714 22 C 1.710460 6.013590 10.140195 5.030987 5.799911 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774633 25 C 6.932057 5.056355 6.174713 4.065195 2.089829 26 C 4.688127 8.733158 12.415590 6.487234 7.791364 27 C 4.985196 8.161009 11.110125 5.011766 7.058598 28 C 6.063034 10.023993 13.530394 7.444160 8.884437 29 C 6.297778 9.528035 12.337698 6.194306 8.246857 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182724 11.783208 14.765583 8.563174 10.367123 32 H 2.792926 2.385757 6.101407 3.303152 4.044566 33 H 3.170872 3.894379 7.418071 2.544187 2.078363 34 H 3.159271 2.315080 6.433491 3.354277 2.058545 35 H 4.442131 4.962468 6.901495 2.519172 5.198592 36 H 4.846536 3.917977 5.432953 3.122848 5.125808 37 H 3.965152 4.653498 7.072332 3.840563 5.918630 38 H 5.098156 4.559242 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880187 40 H 6.952788 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765993 5.402228 42 H 5.636789 2.990636 5.760684 4.855304 2.130734 43 H 2.444027 6.817379 11.098109 6.060508 6.588798 44 H 7.884879 6.059228 6.604784 4.669153 3.130835 45 H 4.405429 8.662064 12.625276 6.919264 7.888376 46 H 4.927606 7.578858 10.211584 4.179187 6.524342 47 H 6.756442 10.859643 14.509746 8.451435 9.721351 48 H 7.127399 10.037102 12.483143 6.418971 8.668493 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148817 13.292144 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477527 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608371 10.605848 1.545998 13 C 4.680330 3.328748 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138375 4.253063 12.993421 2.566595 17 C 5.484094 3.631047 4.467598 12.256570 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024721 4.696083 14.280176 3.858789 20 C 6.819274 4.603294 4.892104 13.600014 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979877 14.531087 4.325238 24 C 2.452589 6.937157 8.888708 5.399723 5.566855 25 C 6.593356 1.327941 1.355612 12.340845 4.068920 26 C 3.742588 7.995696 9.862388 4.835581 6.806983 27 C 2.837170 6.980431 9.103034 4.836116 5.720667 28 C 4.878959 8.940164 10.898010 3.515342 7.934957 29 C 4.221679 8.040883 10.213180 3.514650 7.021094 30 C 5.078938 8.968045 11.067230 2.592875 8.036575 31 C 6.469144 10.141215 12.270722 1.169459 9.362332 32 H 3.324343 4.945940 5.916781 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161683 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751560 5.345386 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754318 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016874 3.494605 38 H 3.847876 2.036846 4.123856 9.899592 1.933668 39 H 5.242336 3.560175 4.832848 11.546661 2.715847 40 H 7.614629 5.835357 5.195039 15.125445 4.720079 41 H 7.550461 5.201455 5.516995 13.995897 4.713406 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264603 8.657270 7.724531 5.755564 44 H 7.321436 2.102266 2.148445 12.601796 4.909996 45 H 4.100890 8.246562 9.945874 5.638858 7.038923 46 H 2.460553 6.378754 8.540794 5.654808 5.005807 47 H 5.844778 9.813130 11.704074 3.497258 8.886351 48 H 4.853571 8.320131 10.552559 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899791 3.863365 2.487631 0.000000 16 C 3.175797 3.077138 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532144 3.406081 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598114 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686682 8.310123 6.611292 4.721901 27 C 5.226541 6.042650 7.130993 5.283539 4.131420 28 C 7.355512 7.864165 9.434608 7.671556 5.972226 29 C 6.590226 7.322478 8.409751 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489957 10.793054 8.952051 7.719150 32 H 1.095894 2.801650 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204528 3.054399 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000048 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768527 3.741837 39 H 3.743122 3.894107 2.131559 3.592661 4.909102 40 H 5.173257 5.056533 3.427956 5.630722 6.493327 41 H 5.620949 5.718601 3.426271 5.353908 7.006903 42 H 4.941145 2.866207 3.708800 6.203544 5.551298 43 H 4.942766 5.336148 7.143737 5.843075 3.495903 44 H 6.458119 4.455892 4.812768 7.234431 7.034438 45 H 6.337649 6.752561 8.532904 6.953678 4.842992 46 H 4.581351 5.543491 6.331371 4.472239 3.732724 47 H 8.292673 8.714799 10.397281 8.667362 6.866172 48 H 7.060263 7.833652 8.699382 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127917 6.923521 4.113618 4.742119 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566205 4.128953 7.413986 5.155740 4.760372 26 C 9.123563 9.107738 2.503405 10.489832 10.477927 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993138 4.270644 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539352 3.777871 4.083896 5.555849 4.933735 36 H 3.349694 2.966041 5.334029 4.133216 3.812908 37 H 4.556414 4.597008 4.285214 5.520690 5.550461 38 H 3.973921 2.854279 4.934474 5.021097 4.166347 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307302 4.621235 7.160112 3.950654 5.121867 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447491 4.658549 8.147610 5.912384 5.173676 45 H 9.206792 9.460040 2.733649 10.582460 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042701 47 H 11.247788 11.132234 4.647639 12.615165 12.512765 48 H 9.894482 8.925785 4.628871 11.104676 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713153 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663843 5.218621 8.240857 0.000000 26 C 8.986530 3.010136 11.079748 1.404559 9.261218 27 C 8.379149 3.777843 9.802796 1.404032 8.284848 28 C 10.111630 4.392846 12.196991 2.426376 10.191837 29 C 9.574003 4.954290 11.044420 2.426678 9.309574 30 C 10.387380 5.210117 12.189878 2.806850 10.221502 31 C 11.661011 6.609103 13.463824 4.230265 11.360634 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261604 3.776653 6.106608 4.770196 3.893246 34 H 2.650191 4.433255 5.189380 6.035043 4.135252 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949924 5.809744 4.299431 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295837 7.529689 38 H 3.740335 5.586767 5.064186 5.679999 3.226883 39 H 4.612228 7.203450 3.373450 7.386032 4.188985 40 H 4.580898 8.529222 2.162871 10.014058 5.866169 41 H 5.566478 9.384011 2.144896 9.807552 5.255284 42 H 1.081392 6.871798 4.810561 8.371953 3.148959 43 H 7.543913 1.080710 9.798239 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848843 1.081007 45 H 8.994504 2.702873 11.293049 2.164293 9.476082 46 H 7.860294 4.051100 8.925170 2.148091 7.682232 47 H 10.907132 5.049339 13.172447 3.409734 11.037115 48 H 10.010303 5.899638 11.225780 3.410383 9.555904 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714615 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391004 33 H 5.746237 5.232931 6.893498 6.470551 7.216641 34 H 6.978748 6.630211 8.243289 7.949884 8.682475 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527506 5.375435 7.590391 6.621019 7.638762 38 H 6.927909 5.493322 7.831220 6.589766 7.690649 39 H 8.742518 7.056204 9.650284 8.145991 9.392190 40 H 11.160580 10.311508 12.408546 11.647650 12.640892 41 H 11.164991 9.507456 12.113428 10.597358 11.862706 42 H 9.275034 8.864434 10.475329 10.112717 10.866507 43 H 2.893657 4.318055 4.226684 5.310433 5.280660 44 H 9.868455 8.761782 10.700653 9.684689 10.623042 45 H 1.085522 3.404411 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873861 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542912 3.312227 0.000000 34 H 10.058495 2.565103 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929660 2.487164 4.911738 4.842335 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464485 39 H 10.550663 4.310622 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013254 5.809567 6.567533 6.204944 5.485712 42 H 12.184126 4.674073 3.656310 2.544772 6.692808 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679567 6.869986 4.781295 5.187250 7.118221 45 H 4.580052 6.829907 5.822409 6.886263 6.743325 46 H 4.593947 5.574520 4.861666 6.218389 3.671027 47 H 2.674325 8.946703 7.719855 9.030246 8.213129 48 H 2.673213 8.048687 7.041219 8.551431 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968081 4.804784 0.000000 39 H 3.116942 4.647605 2.381581 0.000000 40 H 4.947232 6.184765 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718338 2.499416 4.300262 42 H 6.157948 6.977200 4.550684 5.269999 4.180373 43 H 6.856123 5.696425 6.559554 8.254945 9.368411 44 H 7.139459 8.291781 3.748841 4.557407 6.651520 45 H 8.034284 6.818253 7.356715 9.205902 11.167299 46 H 5.409358 4.673334 4.710944 6.088202 9.580724 47 H 9.744485 8.545446 8.813020 10.686978 13.296084 48 H 7.740087 6.971233 6.776925 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035463 0.000000 43 H 10.423338 7.520675 0.000000 44 H 5.466321 4.165387 9.284467 0.000000 45 H 11.572421 9.170739 2.215659 10.156768 0.000000 46 H 8.519710 8.394409 4.799359 8.135874 4.297713 47 H 13.148645 11.230419 4.669997 11.550433 2.454574 48 H 10.575237 10.625100 6.335721 9.833297 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883405897 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 2673 1917. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.50D-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 -0.000000364 -0.000004313 -0.000002072 2 9 -0.000000246 -0.000003053 -0.000002068 3 9 0.000000343 0.000002022 -0.000002562 4 8 0.000000154 0.000001785 0.000000650 5 7 -0.000000130 -0.000001579 0.000003231 6 7 0.000000078 -0.000000302 -0.000001166 7 7 -0.000000221 0.000000152 0.000004315 8 7 -0.000000263 -0.000001605 0.000005077 9 7 0.000000245 0.000003305 0.000002574 10 6 0.000000088 0.000000032 -0.000000286 11 6 0.000000049 -0.000000484 -0.000002408 12 6 -0.000000206 -0.000001880 0.000001348 13 6 0.000000141 0.000000567 -0.000000938 14 6 0.000000313 0.000001509 -0.000003852 15 6 -0.000000090 -0.000001315 -0.000001854 16 6 -0.000000121 -0.000001021 -0.000001775 17 6 0.000000270 0.000002669 -0.000000704 18 6 -0.000000068 -0.000001567 -0.000000881 19 6 0.000000055 -0.000000546 -0.000002362 20 6 0.000000323 0.000003168 -0.000001180 21 6 -0.000000524 -0.000002616 0.000003338 22 6 -0.000000315 -0.000003643 -0.000001245 23 6 0.000000230 0.000001558 -0.000002054 24 6 -0.000000024 -0.000000540 -0.000000061 25 6 -0.000000324 0.000000137 0.000005634 26 6 -0.000000292 -0.000001786 0.000000294 27 6 0.000000117 0.000001724 0.000000265 28 6 -0.000000183 -0.000000831 0.000001188 29 6 0.000000109 0.000002713 0.000000811 30 6 0.000000061 0.000001444 0.000001296 31 6 0.000000367 0.000002589 0.000001944 32 1 -0.000000060 -0.000001766 -0.000003265 33 1 -0.000000279 -0.000002014 0.000001993 34 1 -0.000000369 -0.000003435 0.000000518 35 1 0.000000398 0.000002787 -0.000003038 36 1 0.000000361 0.000002143 -0.000004288 37 1 0.000000307 0.000001083 -0.000005378 38 1 0.000000094 0.000001984 0.000002176 39 1 0.000000422 0.000003924 0.000000001 40 1 -0.000000059 -0.000001819 -0.000003026 41 1 0.000000528 0.000004810 -0.000000956 42 1 -0.000000494 -0.000004089 0.000002583 43 1 -0.000000475 -0.000005054 -0.000001035 44 1 -0.000000123 0.000001242 0.000006842 45 1 -0.000000352 -0.000003522 0.000000097 46 1 0.000000298 0.000002704 -0.000000132 47 1 -0.000000192 -0.000001765 0.000001362 48 1 0.000000425 0.000004493 0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006842 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000035 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 20 21 37 DE= -2.50D-11 DEPred=-1.57D-12 R= 1.59D+01 Trust test= 1.59D+01 RLast= 9.73D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00291 0.00430 0.00549 Eigenvalues --- 0.00732 0.00980 0.01353 0.01429 0.01530 Eigenvalues --- 0.01570 0.01804 0.01910 0.02030 0.02042 Eigenvalues --- 0.02105 0.02118 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02416 Eigenvalues --- 0.02465 0.02507 0.02847 0.03434 0.04016 Eigenvalues --- 0.04891 0.04996 0.05152 0.05486 0.05629 Eigenvalues --- 0.05677 0.05858 0.06483 0.06766 0.07092 Eigenvalues --- 0.07888 0.08109 0.08386 0.09290 0.12632 Eigenvalues --- 0.14517 0.14683 0.15640 0.15985 0.15997 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16015 Eigenvalues --- 0.16038 0.16057 0.16091 0.16394 0.17230 Eigenvalues --- 0.17660 0.19372 0.19563 0.20296 0.21888 Eigenvalues --- 0.22464 0.22714 0.23240 0.23777 0.23923 Eigenvalues --- 0.24256 0.24362 0.24821 0.24949 0.24970 Eigenvalues --- 0.25072 0.25628 0.25997 0.26504 0.27061 Eigenvalues --- 0.27791 0.28956 0.29415 0.30422 0.32039 Eigenvalues --- 0.32583 0.33153 0.33777 0.34120 0.34461 Eigenvalues --- 0.34523 0.34543 0.34571 0.34971 0.35260 Eigenvalues --- 0.35341 0.35377 0.35421 0.35537 0.35581 Eigenvalues --- 0.35664 0.35824 0.35912 0.36305 0.36598 Eigenvalues --- 0.37063 0.41503 0.41549 0.42163 0.42539 Eigenvalues --- 0.42783 0.43189 0.44852 0.45112 0.45674 Eigenvalues --- 0.46454 0.46684 0.46981 0.47196 0.47464 Eigenvalues --- 0.47839 0.48183 0.48821 0.50402 0.50882 Eigenvalues --- 0.52228 0.53015 0.54822 0.55270 0.59653 Eigenvalues --- 0.62392 0.63068 1.21946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.16919481D-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= 1.32290651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000189 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 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-0.00000 3.13965 D102 -0.00239 0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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=-1.078329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457131 2.590300 2 9 0 -3.561219 -1.044534 1.720198 3 9 0 -6.948468 -0.992501 -1.519589 4 8 0 -0.807965 0.396977 -1.196142 5 7 0 -2.255498 1.996878 0.865947 6 7 0 1.600500 -1.023720 0.196346 7 7 0 -2.029991 2.790303 -0.216729 8 7 0 -3.936929 3.410367 0.845891 9 7 0 8.793499 0.589424 -1.734735 10 6 0 -1.523647 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249886 12 6 0 -1.426840 0.829495 1.088579 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759860 -2.411120 -0.971222 15 6 0 0.517002 -1.309899 0.857778 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439740 -0.164643 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123074 20 6 0 -4.766594 -0.363462 -2.154539 21 6 0 -3.398355 2.372216 1.469227 22 6 0 2.417464 -1.094120 2.365327 23 6 0 -5.661035 -0.795931 -1.187261 24 6 0 3.997932 -0.576518 0.456187 25 6 0 -3.067697 3.617781 -0.173471 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130930 -0.412519 -0.931877 28 6 0 6.369392 -0.129019 0.707637 29 6 0 5.357838 -0.113194 -1.499511 30 6 0 6.490291 0.031070 -0.682843 31 6 0 7.754767 0.337876 -1.259978 32 1 0 -1.481427 -1.970428 1.006733 33 1 0 -0.386719 1.149851 1.197312 34 1 0 -1.753143 0.369436 2.022096 35 1 0 -0.119316 -1.965824 -1.733875 36 1 0 -1.751781 -2.572784 -1.400849 37 1 0 -0.343380 -3.382355 -0.695410 38 1 0 -1.066911 1.333380 -1.264871 39 1 0 -2.718391 0.168886 -2.525223 40 1 0 -5.976047 -1.367665 0.874752 41 1 0 -5.107008 -0.188740 -3.168410 42 1 0 -3.781571 1.871229 2.347616 43 1 0 3.091540 -1.057679 3.209262 44 1 0 -3.188794 4.403064 -0.906439 45 1 0 5.064399 -0.547702 2.339266 46 1 0 3.252312 -0.524466 -1.557674 47 1 0 7.243063 -0.017190 1.340812 48 1 0 5.449592 0.010663 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428366 0.000000 3 F 8.749040 4.687471 0.000000 4 O 4.498563 4.261854 6.304049 0.000000 5 N 4.899378 3.418309 6.054018 2.984502 0.000000 6 N 2.573582 5.381998 8.719533 3.123797 4.943794 7 N 5.806094 4.560956 6.340226 2.860176 1.361090 8 N 6.986251 4.555405 5.835247 4.800087 2.196717 9 N 9.349465 12.932341 15.822714 9.618483 11.437867 10 C 3.770001 2.880340 5.669311 1.412115 2.464649 11 C 2.837431 3.124518 6.377626 2.386770 3.823022 12 C 3.503033 2.909726 6.372644 2.406248 1.448801 13 C 4.964207 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372759 2.817501 5.004255 15 C 1.755828 4.176850 7.841292 2.981200 4.315275 16 C 5.209459 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290646 9.970321 4.343082 5.731333 19 C 6.531900 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143372 4.582591 21 C 5.763889 3.429825 5.732159 4.209024 1.345714 22 C 1.710460 6.013593 10.140196 5.030986 5.799912 23 C 7.480104 3.595044 1.344086 4.997539 4.859334 24 C 3.975739 7.678381 11.131056 5.174412 6.774634 25 C 6.932059 5.056356 6.174715 4.065197 2.089829 26 C 4.688126 8.733160 12.415589 6.487233 7.791364 27 C 4.985196 8.161011 11.110123 5.011767 7.058600 28 C 6.063033 10.023995 13.530392 7.444159 8.884437 29 C 6.297778 9.528038 12.337696 6.194306 8.246859 30 C 6.763945 10.390592 13.503632 7.325429 9.096812 31 C 8.182725 11.783210 14.765582 8.563174 10.367124 32 H 2.792926 2.385759 6.101408 3.303152 4.044567 33 H 3.170873 3.894379 7.418071 2.544188 2.078363 34 H 3.159273 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901493 2.519171 5.198592 36 H 4.846536 3.917978 5.432951 3.122847 5.125808 37 H 3.965151 4.653500 7.072331 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528509 39 H 6.396867 4.495147 4.500408 2.338420 3.880188 40 H 6.952791 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402229 42 H 5.636793 2.990632 5.760682 4.855303 2.130734 43 H 2.444027 6.817382 11.098110 6.060508 6.588799 44 H 7.884881 6.059229 6.604788 4.669155 3.130835 45 H 4.405428 8.662065 12.625275 6.919262 7.888374 46 H 4.927606 7.578860 10.211582 4.179188 6.524346 47 H 6.756441 10.859645 14.509744 8.451434 9.721350 48 H 7.127399 10.037104 12.483142 6.418972 8.668496 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148817 13.292146 0.000000 10 C 3.259169 2.981870 4.402340 10.470675 0.000000 11 C 2.489785 4.477528 5.835958 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605850 1.545999 13 C 4.680330 3.328749 4.134561 11.885782 1.529509 14 C 2.976473 5.407152 6.876437 10.042553 2.541766 15 C 1.301291 4.945037 6.489881 8.878566 2.539430 16 C 5.548574 4.138375 4.253064 12.993421 2.566595 17 C 5.484093 3.631049 4.467600 12.256569 2.548474 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024722 4.696084 14.280176 3.858789 20 C 6.819273 4.603296 4.892106 13.600012 3.841542 21 C 6.175853 2.211259 1.325280 12.731261 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979879 14.531086 4.325238 24 C 2.452588 6.937158 8.888709 5.399724 5.566855 25 C 6.593357 1.327941 1.355612 12.340845 4.068921 26 C 3.742588 7.995695 9.862388 4.835582 6.806982 27 C 2.837169 6.980433 9.103036 4.836116 5.720667 28 C 4.878959 8.940163 10.898010 3.515343 7.934956 29 C 4.221679 8.040885 10.213182 3.514650 7.021094 30 C 5.078938 8.968045 11.067231 2.592875 8.036575 31 C 6.469144 10.141215 12.270723 1.169459 9.362333 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110528 2.718627 4.223437 9.653361 2.161684 34 H 4.064624 3.309015 3.924238 11.197938 2.202371 35 H 2.751559 5.345386 7.080452 9.271869 2.816164 36 H 4.023483 5.499295 6.754318 11.014262 2.759547 37 H 3.183875 6.416814 7.837747 10.016875 3.494605 38 H 3.847877 2.036847 4.123857 9.899592 1.933668 39 H 5.242334 3.560178 4.832850 11.546659 2.715846 40 H 7.614630 5.835357 5.195039 15.125446 4.720079 41 H 7.550460 5.201457 5.516998 13.995894 4.713406 42 H 6.478840 3.238610 2.155982 13.283109 3.897698 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321438 2.102266 2.148444 12.601796 4.909998 45 H 4.100889 8.246560 9.945873 5.638858 7.038922 46 H 2.460553 6.378757 8.540798 5.654808 5.005808 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320134 10.552562 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545356 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899793 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822404 4.502624 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842985 5.841967 20 C 4.740860 4.805717 2.441078 4.652640 6.155175 21 C 4.798528 2.532145 3.406080 5.983123 5.409424 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164980 6.527977 24 C 4.932263 5.639587 7.049593 5.295266 3.579944 25 C 5.598116 3.472711 4.017619 6.504627 6.180257 26 C 6.159967 6.686682 8.310122 6.611292 4.721901 27 C 5.226541 6.042652 7.130992 5.283538 4.131420 28 C 7.355512 7.864165 9.434607 7.671556 5.972226 29 C 6.590226 7.322480 8.409751 6.556354 5.515669 30 C 7.549008 8.152078 9.487563 7.655857 6.312835 31 C 8.920468 9.489958 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054401 35 H 2.161875 4.182066 3.502967 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743121 3.894108 2.131559 3.592659 4.909101 40 H 5.173258 5.056533 3.427956 5.630722 6.493329 41 H 5.620948 5.718602 3.426271 5.353906 7.006903 42 H 4.941145 2.866207 3.708798 6.203542 5.551299 43 H 4.942766 5.336148 7.143738 5.843075 3.495903 44 H 6.458121 4.455892 4.812771 7.234433 7.034439 45 H 6.337649 6.752560 8.532903 6.953678 4.842991 46 H 4.581351 5.543494 6.331371 4.472237 3.732724 47 H 8.292673 8.714798 10.397279 8.667363 6.866172 48 H 7.060263 7.833655 8.699382 6.854882 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401358 4.127917 6.923523 4.113617 4.742119 22 C 6.648669 7.239594 1.376698 8.009934 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779462 1.463898 9.287157 9.147579 25 C 4.566207 4.128957 7.413987 5.155742 4.760375 26 C 9.123564 9.107736 2.503405 10.489832 10.477925 27 C 8.195543 7.622831 2.482200 9.482272 8.981271 28 C 10.335560 10.121414 3.772486 11.691092 11.500312 29 C 9.522873 8.802421 3.759234 10.792268 10.148685 30 C 10.524077 9.993136 4.270644 11.837827 11.359534 31 C 11.873219 11.218162 5.694047 13.171560 12.572851 32 H 2.771976 3.860078 4.307505 4.003368 4.834077 33 H 4.134271 4.467027 3.698080 5.457753 5.719119 34 H 2.952488 4.199794 4.724658 4.237561 5.202145 35 H 4.539352 3.777868 4.083896 5.555848 4.933733 36 H 3.349693 2.966039 5.334028 4.133215 3.812906 37 H 4.556414 4.597006 4.285214 5.520690 5.550459 38 H 3.973921 2.854278 4.934475 5.021096 4.166345 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883671 3.402173 1.083672 42 H 3.307299 4.621234 7.160114 3.950651 5.121866 43 H 7.561723 8.271440 2.221414 8.914806 9.539527 44 H 5.447493 4.658554 8.147611 5.912387 5.173681 45 H 9.206792 9.460038 2.733649 10.582460 10.810950 46 H 7.468713 6.705638 2.674490 8.703320 8.042700 47 H 11.247788 11.132232 4.647639 12.615165 12.512763 48 H 9.894482 8.925784 4.628871 11.104676 10.231613 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713153 8.830172 0.000000 24 C 8.026603 2.531918 9.800240 0.000000 25 C 2.087875 7.663844 5.218623 8.240858 0.000000 26 C 8.986531 3.010136 11.079747 1.404559 9.261217 27 C 8.379152 3.777843 9.802795 1.404032 8.284850 28 C 10.111631 4.392845 12.196990 2.426376 10.191835 29 C 9.574005 4.954290 11.044418 2.426678 9.309575 30 C 10.387382 5.210117 12.189876 2.806850 10.221502 31 C 11.661013 6.609104 13.463823 4.230265 11.360634 32 H 4.769389 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770198 3.893247 34 H 2.650192 4.433257 5.189381 6.035045 4.135253 35 H 6.311146 4.898834 5.690175 4.866033 6.504188 36 H 5.949922 5.809744 4.299429 6.363400 6.446797 37 H 6.865393 4.714487 5.933714 5.295837 7.529690 38 H 3.740335 5.586767 5.064184 5.679999 3.226885 39 H 4.612228 7.203448 3.373450 7.386030 4.188989 40 H 4.580897 8.529224 2.162871 10.014059 5.866170 41 H 5.566478 9.384010 2.144896 9.807549 5.255288 42 H 1.081392 6.871800 4.810559 8.371956 3.148959 43 H 7.543915 1.080710 9.798239 2.938109 8.440321 44 H 3.132419 8.506093 5.763713 8.848843 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476079 46 H 7.860297 4.051100 8.925169 2.148091 7.682236 47 H 10.907132 5.049339 13.172446 3.409734 11.037112 48 H 10.010306 5.899637 11.225779 3.410383 9.555907 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517055 8.391005 33 H 5.746237 5.232934 6.893498 6.470554 7.216642 34 H 6.978749 6.630213 8.243290 7.949886 8.682476 35 H 6.243822 4.595709 7.172040 5.786741 6.984208 36 H 7.691896 6.284343 8.739058 7.523696 8.673370 37 H 6.527506 5.375434 7.590391 6.621018 7.638762 38 H 6.927908 5.493323 7.831219 6.589767 7.690649 39 H 8.742515 7.056202 9.650281 8.145988 9.392188 40 H 11.160581 10.311508 12.408547 11.647651 12.640892 41 H 11.164988 9.507453 12.113425 10.597355 11.862703 42 H 9.275035 8.864437 10.475331 10.112720 10.866509 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868452 8.761783 10.700651 9.684691 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542913 3.312227 0.000000 34 H 10.058496 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286117 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929660 2.487164 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560994 3.493459 3.464484 39 H 10.550660 4.310621 4.500695 4.652960 3.455201 40 H 14.000043 4.536777 6.138610 4.708168 6.439257 41 H 13.013251 5.809567 6.567533 6.204944 5.485709 42 H 12.184129 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188157 5.963969 44 H 11.679566 6.869987 4.781296 5.187250 7.118222 45 H 4.580052 6.829907 5.822408 6.886263 6.743326 46 H 4.593948 5.574520 4.861670 6.218392 3.671026 47 H 2.674326 8.946702 7.719855 9.030247 8.213129 48 H 2.673213 8.048687 7.041222 8.551434 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116939 4.647602 2.381579 0.000000 40 H 4.947231 6.184766 5.997771 4.953095 0.000000 41 H 4.479452 6.245563 4.718336 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269998 4.180370 43 H 6.856123 5.696425 6.559554 8.254943 9.368413 44 H 7.139462 8.291783 3.748843 4.557412 6.651522 45 H 8.034284 6.818254 7.356713 9.205899 11.167300 46 H 5.409357 4.673332 4.710946 6.088200 9.580725 47 H 9.744485 8.545447 8.813019 10.686974 13.296085 48 H 7.740086 6.971232 6.776927 8.169658 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423337 7.520678 0.000000 44 H 5.466327 4.165387 9.284466 0.000000 45 H 11.572419 9.170740 2.215658 10.156765 0.000000 46 H 8.519708 8.394412 4.799358 8.135878 4.297713 47 H 13.148642 11.230420 4.669997 11.550430 2.454574 48 H 10.575234 10.625103 6.335720 9.833300 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935825 0.0605729 0.0594234 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 3101.9881598362 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1350 250. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000368 -0.000004119 -0.000002068 2 9 -0.000000211 -0.000003052 -0.000002120 3 9 0.000000298 0.000002014 -0.000002570 4 8 0.000000175 0.000001917 0.000000732 5 7 -0.000000369 -0.000001614 0.000002985 6 7 0.000000003 -0.000000215 -0.000001218 7 7 -0.000000037 0.000000281 0.000004364 8 7 -0.000000348 -0.000001742 0.000005076 9 7 0.000000287 0.000003358 0.000002570 10 6 0.000000008 0.000000034 -0.000000318 11 6 0.000000046 -0.000000485 -0.000002381 12 6 -0.000000254 -0.000001928 0.000001257 13 6 0.000000081 0.000000585 -0.000000896 14 6 0.000000292 0.000001491 -0.000003876 15 6 -0.000000088 -0.000001463 -0.000001856 16 6 -0.000000039 -0.000000975 -0.000001798 17 6 0.000000288 0.000002670 -0.000000660 18 6 -0.000000124 -0.000001517 -0.000000839 19 6 0.000000042 -0.000000554 -0.000002367 20 6 0.000000357 0.000003181 -0.000001186 21 6 -0.000000401 -0.000002580 0.000003611 22 6 -0.000000316 -0.000003793 -0.000001189 23 6 0.000000226 0.000001548 -0.000002039 24 6 -0.000000035 -0.000000521 -0.000000095 25 6 -0.000000191 0.000000014 0.000005563 26 6 -0.000000183 -0.000001772 0.000000312 27 6 0.000000186 0.000001734 0.000000203 28 6 -0.000000102 -0.000000780 0.000000971 29 6 0.000000298 0.000002744 0.000000896 30 6 0.000000152 0.000001503 0.000001283 31 6 -0.000000001 0.000002412 0.000002077 32 1 -0.000000056 -0.000001759 -0.000003263 33 1 -0.000000274 -0.000001991 0.000001987 34 1 -0.000000368 -0.000003430 0.000000491 35 1 0.000000391 0.000002778 -0.000003030 36 1 0.000000383 0.000002135 -0.000004291 37 1 0.000000313 0.000001077 -0.000005374 38 1 0.000000126 0.000001957 0.000002182 39 1 0.000000387 0.000003903 0.000000018 40 1 -0.000000072 -0.000001822 -0.000003024 41 1 0.000000524 0.000004810 -0.000000961 42 1 -0.000000509 -0.000004081 0.000002623 43 1 -0.000000471 -0.000005074 -0.000001026 44 1 -0.000000123 0.000001241 0.000006812 45 1 -0.000000359 -0.000003533 0.000000123 46 1 0.000000274 0.000002701 -0.000000139 47 1 -0.000000243 -0.000001774 0.000001334 48 1 0.000000408 0.000004487 0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006812 RMS 0.000002061 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 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 20 21 38 DE= -9.09D-13 DEPred=-1.08D-12 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.33D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00292 0.00429 0.00548 Eigenvalues --- 0.00732 0.00983 0.01351 0.01431 0.01530 Eigenvalues --- 0.01571 0.01804 0.01910 0.02030 0.02042 Eigenvalues --- 0.02105 0.02118 0.02128 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02414 Eigenvalues --- 0.02465 0.02516 0.02857 0.03446 0.04015 Eigenvalues --- 0.04905 0.05005 0.05160 0.05485 0.05629 Eigenvalues --- 0.05677 0.05859 0.06484 0.06766 0.07091 Eigenvalues --- 0.07876 0.08117 0.08384 0.09288 0.12631 Eigenvalues --- 0.14514 0.14662 0.15627 0.15990 0.15998 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16015 Eigenvalues --- 0.16036 0.16056 0.16092 0.16389 0.17224 Eigenvalues --- 0.17664 0.19361 0.19541 0.20311 0.21886 Eigenvalues --- 0.22462 0.22715 0.23244 0.23776 0.23919 Eigenvalues --- 0.24263 0.24353 0.24823 0.24952 0.24969 Eigenvalues --- 0.25075 0.25636 0.25990 0.26536 0.27047 Eigenvalues --- 0.27788 0.29000 0.29422 0.30452 0.31983 Eigenvalues --- 0.32551 0.33113 0.33777 0.34136 0.34461 Eigenvalues --- 0.34523 0.34549 0.34573 0.34971 0.35269 Eigenvalues --- 0.35338 0.35376 0.35421 0.35538 0.35581 Eigenvalues --- 0.35664 0.35829 0.35912 0.36312 0.36612 Eigenvalues --- 0.37061 0.41549 0.41558 0.42169 0.42523 Eigenvalues --- 0.42704 0.43185 0.44812 0.45132 0.45681 Eigenvalues --- 0.46445 0.46680 0.46993 0.47201 0.47462 Eigenvalues --- 0.47837 0.48188 0.48822 0.50447 0.50816 Eigenvalues --- 0.52206 0.53011 0.54872 0.55270 0.59748 Eigenvalues --- 0.62400 0.63060 1.21978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.12672539D-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= 1.32485291D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000193 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 -0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 -0.00000 0.00000 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-0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-6.336822D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457130 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992500 -1.519585 4 8 0 -0.807965 0.396977 -1.196144 5 7 0 -2.255498 1.996878 0.865946 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029990 2.790302 -0.216731 8 7 0 -3.936929 3.410366 0.845888 9 7 0 8.793499 0.589425 -1.734732 10 6 0 -1.523646 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939266 -0.822876 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363460 -2.154537 21 6 0 -3.398354 2.372217 1.469226 22 6 0 2.417463 -1.094120 2.365327 23 6 0 -5.661036 -0.795931 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067698 3.617779 -0.173474 26 6 0 5.138160 -0.428331 1.262852 27 6 0 4.130930 -0.412517 -0.931876 28 6 0 6.369392 -0.129020 0.707638 29 6 0 5.357838 -0.113191 -1.499509 30 6 0 6.490291 0.031070 -0.682842 31 6 0 7.754767 0.337876 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751780 -2.572785 -1.400850 37 1 0 -0.343380 -3.382355 -0.695411 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718394 0.168888 -2.525223 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107012 -0.188738 -3.168408 42 1 0 -3.781569 1.871230 2.347616 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188795 4.403061 -0.906443 45 1 0 5.064399 -0.547705 2.339266 46 1 0 3.252312 -0.524463 -1.557673 47 1 0 7.243064 -0.017193 1.340813 48 1 0 5.449593 0.010667 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806092 4.560957 6.340225 2.860175 1.361090 8 N 6.986249 4.555406 5.835243 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437866 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124516 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372643 2.406247 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835634 14 C 3.988495 4.118119 6.372761 2.817501 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143373 4.582589 21 C 5.763886 3.429826 5.732157 4.209024 1.345714 22 C 1.710460 6.013590 10.140195 5.030987 5.799911 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932057 5.056356 6.174713 4.065195 2.089829 26 C 4.688127 8.733157 12.415589 6.487234 7.791364 27 C 4.985196 8.161009 11.110125 5.011767 7.058598 28 C 6.063033 10.023993 13.530394 7.444160 8.884437 29 C 6.297778 9.528036 12.337698 6.194307 8.246857 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182724 11.783208 14.765584 8.563174 10.367122 32 H 2.792925 2.385757 6.101407 3.303152 4.044566 33 H 3.170872 3.894379 7.418070 2.544187 2.078363 34 H 3.159271 2.315080 6.433491 3.354278 2.058545 35 H 4.442131 4.962468 6.901495 2.519171 5.198592 36 H 4.846536 3.917977 5.432953 3.122847 5.125808 37 H 3.965152 4.653498 7.072333 3.840563 5.918630 38 H 5.098156 4.559242 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636790 2.990635 5.760681 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884879 6.059229 6.604784 4.669153 3.130835 45 H 4.405428 8.662063 12.625276 6.919264 7.888375 46 H 4.927606 7.578858 10.211584 4.179187 6.524343 47 H 6.756442 10.859643 14.509745 8.451435 9.721350 48 H 7.127399 10.037102 12.483144 6.418972 8.668493 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148816 13.292144 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835956 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328748 4.134558 11.885782 1.529509 14 C 2.976473 5.407151 6.876435 10.042553 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138375 4.253062 12.993421 2.566595 17 C 5.484095 3.631047 4.467596 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024722 4.696082 14.280176 3.858789 20 C 6.819274 4.603294 4.892102 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731260 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979875 14.531088 4.325238 24 C 2.452588 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995695 9.862388 4.835581 6.806983 27 C 2.837169 6.980431 9.103034 4.836116 5.720667 28 C 4.878959 8.940163 10.898010 3.515342 7.934957 29 C 4.221679 8.040883 10.213180 3.514650 7.021094 30 C 5.078938 8.968044 11.067230 2.592875 8.036575 31 C 6.469144 10.141214 12.270722 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161683 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751560 5.345386 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016875 3.494605 38 H 3.847876 2.036846 4.123855 9.899592 1.933668 39 H 5.242336 3.560175 4.832846 11.546662 2.715847 40 H 7.614630 5.835357 5.195038 15.125445 4.720079 41 H 7.550462 5.201455 5.516993 13.995898 4.713407 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321436 2.102266 2.148445 12.601796 4.909996 45 H 4.100890 8.246561 9.945874 5.638858 7.038923 46 H 2.460553 6.378754 8.540794 5.654808 5.005807 47 H 5.844778 9.813129 11.704074 3.497258 8.886350 48 H 4.853571 8.320131 10.552559 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805717 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042650 7.130993 5.283539 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322478 8.409752 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768527 3.741837 39 H 3.743122 3.894107 2.131559 3.592661 4.909102 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551298 43 H 4.942766 5.336148 7.143737 5.843075 3.495903 44 H 6.458119 4.455892 4.812769 7.234431 7.034438 45 H 6.337649 6.752560 8.532904 6.953678 4.842992 46 H 4.581351 5.543491 6.331371 4.472238 3.732724 47 H 8.292673 8.714798 10.397280 8.667362 6.866172 48 H 7.060263 7.833653 8.699382 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401358 4.127915 6.923521 4.113616 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566205 4.128953 7.413986 5.155740 4.760371 26 C 9.123563 9.107738 2.503405 10.489832 10.477927 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860079 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555849 4.933736 36 H 3.349694 2.966041 5.334029 4.133216 3.812909 37 H 4.556414 4.597008 4.285214 5.520690 5.550461 38 H 3.973921 2.854279 4.934474 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307300 4.621233 7.160112 3.950651 5.121865 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447491 4.658549 8.147610 5.912385 5.173676 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468712 6.705640 2.674490 8.703320 8.042702 47 H 11.247788 11.132234 4.647639 12.615165 12.512765 48 H 9.894482 8.925786 4.628870 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218620 8.240857 0.000000 26 C 8.986530 3.010136 11.079748 1.404559 9.261217 27 C 8.379150 3.777843 9.802797 1.404032 8.284848 28 C 10.111630 4.392846 12.196991 2.426376 10.191836 29 C 9.574003 4.954290 11.044420 2.426678 9.309574 30 C 10.387380 5.210117 12.189878 2.806850 10.221501 31 C 11.661012 6.609103 13.463824 4.230265 11.360634 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650191 4.433255 5.189380 6.035043 4.135252 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299432 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295837 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226883 39 H 4.612226 7.203450 3.373450 7.386033 4.188985 40 H 4.580897 8.529222 2.162871 10.014058 5.866169 41 H 5.566476 9.384011 2.144896 9.807552 5.255283 42 H 1.081392 6.871798 4.810559 8.371954 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763709 8.848843 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476081 46 H 7.860294 4.051100 8.925171 2.148091 7.682232 47 H 10.907132 5.049339 13.172447 3.409734 11.037114 48 H 10.010303 5.899637 11.225780 3.410383 9.555904 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391004 33 H 5.746237 5.232931 6.893498 6.470551 7.216640 34 H 6.978748 6.630211 8.243289 7.949884 8.682474 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527506 5.375435 7.590391 6.621019 7.638762 38 H 6.927909 5.493323 7.831220 6.589766 7.690649 39 H 8.742518 7.056205 9.650284 8.145991 9.392191 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164991 9.507456 12.113428 10.597359 11.862706 42 H 9.275034 8.864435 10.475330 10.112718 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868454 8.761782 10.700652 9.684689 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487164 4.911738 4.842335 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464485 39 H 10.550664 4.310622 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013254 5.809567 6.567533 6.204944 5.485712 42 H 12.184126 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679566 6.869986 4.781296 5.187250 7.118220 45 H 4.580052 6.829907 5.822408 6.886262 6.743325 46 H 4.593947 5.574520 4.861666 6.218389 3.671027 47 H 2.674325 8.946702 7.719854 9.030246 8.213129 48 H 2.673213 8.048687 7.041219 8.551432 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116942 4.647605 2.381580 0.000000 40 H 4.947232 6.184766 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718338 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269997 4.180371 43 H 6.856123 5.696425 6.559554 8.254945 9.368411 44 H 7.139459 8.291781 3.748841 4.557407 6.651521 45 H 8.034284 6.818253 7.356715 9.205902 11.167298 46 H 5.409358 4.673333 4.710944 6.088203 9.580725 47 H 9.744485 8.545446 8.813020 10.686978 13.296084 48 H 7.740087 6.971233 6.776926 8.169661 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466321 4.165387 9.284467 0.000000 45 H 11.572421 9.170739 2.215658 10.156768 0.000000 46 H 8.519711 8.394409 4.799358 8.135874 4.297713 47 H 13.148645 11.230419 4.669997 11.550432 2.454574 48 H 10.575238 10.625101 6.335721 9.833297 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935828 0.0605729 0.0594234 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 3101.9883463012 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1627 1463. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1460 487. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000338 -0.000004263 -0.000002133 2 9 -0.000000263 -0.000003024 -0.000002202 3 9 0.000000293 0.000002015 -0.000002576 4 8 0.000000142 0.000001819 0.000000661 5 7 -0.000000250 -0.000001507 0.000003155 6 7 0.000000016 -0.000000299 -0.000001212 7 7 -0.000000213 0.000000141 0.000004383 8 7 -0.000000383 -0.000001629 0.000005178 9 7 0.000000319 0.000003328 0.000002541 10 6 0.000000050 0.000000051 -0.000000275 11 6 0.000000091 -0.000000490 -0.000002367 12 6 -0.000000218 -0.000001896 0.000001347 13 6 0.000000093 0.000000548 -0.000000903 14 6 0.000000299 0.000001500 -0.000003851 15 6 -0.000000173 -0.000001368 -0.000001814 16 6 -0.000000043 -0.000001028 -0.000001676 17 6 0.000000306 0.000002672 -0.000000673 18 6 0.000000084 -0.000001526 -0.000000807 19 6 0.000000084 -0.000000540 -0.000002367 20 6 0.000000335 0.000003179 -0.000001222 21 6 -0.000000414 -0.000002681 0.000003388 22 6 -0.000000339 -0.000003679 -0.000001266 23 6 0.000000230 0.000001546 -0.000002005 24 6 0.000000014 -0.000000530 -0.000000033 25 6 -0.000000157 0.000000091 0.000005530 26 6 -0.000000393 -0.000001798 0.000000223 27 6 0.000000113 0.000001709 0.000000365 28 6 -0.000000226 -0.000000847 0.000001322 29 6 0.000000034 0.000002705 0.000000728 30 6 0.000000132 0.000001470 0.000001274 31 6 0.000000298 0.000002556 0.000001967 32 1 -0.000000046 -0.000001753 -0.000003287 33 1 -0.000000291 -0.000002012 0.000001992 34 1 -0.000000359 -0.000003421 0.000000486 35 1 0.000000399 0.000002784 -0.000003044 36 1 0.000000371 0.000002142 -0.000004290 37 1 0.000000308 0.000001081 -0.000005382 38 1 0.000000108 0.000001972 0.000002173 39 1 0.000000419 0.000003922 -0.000000003 40 1 -0.000000068 -0.000001819 -0.000003028 41 1 0.000000523 0.000004811 -0.000000969 42 1 -0.000000499 -0.000004073 0.000002574 43 1 -0.000000484 -0.000005058 -0.000001039 44 1 -0.000000143 0.000001272 0.000006819 45 1 -0.000000330 -0.000003515 0.000000078 46 1 0.000000301 0.000002706 -0.000000159 47 1 -0.000000172 -0.000001759 0.000001343 48 1 0.000000442 0.000004496 0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006819 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000037 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 20 21 39 Trust test= 0.00D+00 RLast= 6.89D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00233 0.00294 0.00430 0.00548 Eigenvalues --- 0.00731 0.00981 0.01352 0.01430 0.01529 Eigenvalues --- 0.01570 0.01804 0.01911 0.02030 0.02042 Eigenvalues --- 0.02105 0.02118 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02416 Eigenvalues --- 0.02465 0.02510 0.02850 0.03482 0.04015 Eigenvalues --- 0.04897 0.05000 0.05156 0.05486 0.05629 Eigenvalues --- 0.05677 0.05859 0.06484 0.06776 0.07093 Eigenvalues --- 0.07893 0.08117 0.08402 0.09289 0.12630 Eigenvalues --- 0.14509 0.14643 0.15628 0.15993 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16021 Eigenvalues --- 0.16027 0.16051 0.16096 0.16387 0.17231 Eigenvalues --- 0.17660 0.19368 0.19554 0.20303 0.21883 Eigenvalues --- 0.22460 0.22719 0.23250 0.23774 0.23915 Eigenvalues --- 0.24267 0.24370 0.24821 0.24951 0.24971 Eigenvalues --- 0.25079 0.25649 0.25992 0.26558 0.27020 Eigenvalues --- 0.27786 0.28989 0.29421 0.30441 0.31955 Eigenvalues --- 0.32570 0.33114 0.33780 0.34149 0.34462 Eigenvalues --- 0.34525 0.34555 0.34578 0.34970 0.35278 Eigenvalues --- 0.35349 0.35376 0.35422 0.35538 0.35581 Eigenvalues --- 0.35663 0.35835 0.35915 0.36310 0.36618 Eigenvalues --- 0.37078 0.41557 0.41614 0.42176 0.42475 Eigenvalues --- 0.42721 0.43212 0.44844 0.45126 0.45698 Eigenvalues --- 0.46385 0.46677 0.46999 0.47180 0.47467 Eigenvalues --- 0.47844 0.48181 0.48810 0.50592 0.50791 Eigenvalues --- 0.52179 0.53012 0.54906 0.55280 0.59748 Eigenvalues --- 0.62401 0.63144 1.22051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.07116145D-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= 1.31213359D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000585 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 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 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.052420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590297 2 9 0 -3.561218 -1.044534 1.720198 3 9 0 -6.948469 -0.992499 -1.519586 4 8 0 -0.807966 0.396978 -1.196144 5 7 0 -2.255498 1.996877 0.865948 6 7 0 1.600500 -1.023720 0.196344 7 7 0 -2.029992 2.790303 -0.216728 8 7 0 -3.936930 3.410365 0.845895 9 7 0 8.793501 0.589422 -1.734732 10 6 0 -1.523647 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249883 12 6 0 -1.426838 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411118 -0.971226 15 6 0 0.517002 -1.309900 0.857775 16 6 0 -3.939267 -0.822875 0.435769 17 6 0 -3.439742 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033544 0.123075 20 6 0 -4.766595 -0.363460 -2.154538 21 6 0 -3.398354 2.372215 1.469230 22 6 0 2.417463 -1.094121 2.365325 23 6 0 -5.661036 -0.795930 -1.187259 24 6 0 3.997932 -0.576518 0.456187 25 6 0 -3.067699 3.617781 -0.173468 26 6 0 5.138157 -0.428321 1.262853 27 6 0 4.130933 -0.412528 -0.931878 28 6 0 6.369390 -0.129010 0.707639 29 6 0 5.357841 -0.113203 -1.499511 30 6 0 6.490292 0.031069 -0.682841 31 6 0 7.754768 0.337874 -1.259976 32 1 0 -1.481427 -1.970428 1.006729 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753140 0.369435 2.022096 35 1 0 -0.119315 -1.965822 -1.733878 36 1 0 -1.751781 -2.572782 -1.400853 37 1 0 -0.343380 -3.382354 -0.695416 38 1 0 -1.066912 1.333382 -1.264872 39 1 0 -2.718393 0.168888 -2.525224 40 1 0 -5.976046 -1.367665 0.874754 41 1 0 -5.107011 -0.188739 -3.168409 42 1 0 -3.781569 1.871226 2.347618 43 1 0 3.091539 -1.057681 3.209261 44 1 0 -3.188796 4.403065 -0.906435 45 1 0 5.064394 -0.547685 2.339268 46 1 0 3.252316 -0.524482 -1.557676 47 1 0 7.243060 -0.017174 1.340815 48 1 0 5.449598 0.010646 -2.573436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749037 4.687471 0.000000 4 O 4.498563 4.261854 6.304049 0.000000 5 N 4.899376 3.418308 6.054017 2.984502 0.000000 6 N 2.573581 5.381997 8.719534 3.123798 4.943794 7 N 5.806093 4.560955 6.340225 2.860176 1.361090 8 N 6.986248 4.555403 5.835245 4.800087 2.196716 9 N 9.349465 12.932340 15.822717 9.618486 11.437869 10 C 3.770000 2.880339 5.669311 1.412115 2.464649 11 C 2.837430 3.124518 6.377626 2.386770 3.823022 12 C 3.503031 2.909725 6.372644 2.406248 1.448801 13 C 4.964205 2.371855 4.139876 2.421610 2.835635 14 C 3.988495 4.118122 6.372760 2.817500 5.004255 15 C 1.755828 4.176849 7.841292 2.981201 4.315275 16 C 5.209456 1.357133 3.592699 3.735803 3.312270 17 C 6.203068 3.617826 3.614965 2.755113 3.621074 18 C 2.543161 6.290645 9.970321 4.343084 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366535 4.114653 2.357844 4.143372 4.582591 21 C 5.763886 3.429822 5.732158 4.209024 1.345714 22 C 1.710460 6.013590 10.140195 5.030987 5.799911 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774634 25 C 6.932057 5.056354 6.174715 4.065197 2.089829 26 C 4.688126 8.733156 12.415587 6.487231 7.791358 27 C 4.985195 8.161012 11.110127 5.011772 7.058605 28 C 6.063033 10.023992 13.530392 7.444158 8.884433 29 C 6.297778 9.528038 12.337700 6.194311 8.246864 30 C 6.763945 10.390591 13.503634 7.325431 9.096813 31 C 8.182725 11.783210 14.765584 8.563176 10.367125 32 H 2.792925 2.385759 6.101406 3.303152 4.044567 33 H 3.170873 3.894379 7.418071 2.544188 2.078363 34 H 3.159270 2.315080 6.433492 3.354278 2.058545 35 H 4.442131 4.962470 6.901494 2.519171 5.198592 36 H 4.846536 3.917980 5.432952 3.122846 5.125808 37 H 3.965152 4.653501 7.072331 3.840563 5.918630 38 H 5.098157 4.559241 6.329875 0.973975 2.528509 39 H 6.396866 4.495147 4.500408 2.338420 3.880189 40 H 6.952788 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402229 42 H 5.636789 2.990630 5.760681 4.855303 2.130734 43 H 2.444027 6.817379 11.098108 6.060509 6.588797 44 H 7.884879 6.059227 6.604786 4.669155 3.130835 45 H 4.405428 8.662060 12.625272 6.919258 7.888364 46 H 4.927606 7.578863 10.211588 4.179197 6.524356 47 H 6.756441 10.859641 14.509743 8.451432 9.721342 48 H 7.127399 10.037106 12.483147 6.418979 8.668505 6 7 8 9 10 6 N 0.000000 7 N 5.281843 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148820 13.292148 0.000000 10 C 3.259169 2.981870 4.402340 10.470677 0.000000 11 C 2.489785 4.477529 5.835957 10.057921 1.558294 12 C 3.659954 2.431540 3.608372 10.605850 1.545999 13 C 4.680331 3.328749 4.134560 11.885783 1.529509 14 C 2.976473 5.407152 6.876436 10.042553 2.541766 15 C 1.301291 4.945038 6.489881 8.878567 2.539430 16 C 5.548574 4.138374 4.253062 12.993422 2.566595 17 C 5.484094 3.631049 4.467600 12.256572 2.548475 18 C 1.377935 6.116902 7.904879 6.863498 4.428013 19 C 6.872886 5.024721 4.696082 14.280177 3.858789 20 C 6.819274 4.603296 4.892106 13.600016 3.841542 21 C 6.175852 2.211259 1.325280 12.731263 3.512918 22 C 2.318806 6.444812 7.935828 7.765220 4.747835 23 C 7.395684 5.194948 4.979877 14.531089 4.325238 24 C 2.452588 6.937158 8.888709 5.399724 5.566855 25 C 6.593358 1.327941 1.355612 12.340849 4.068921 26 C 3.742588 7.995690 9.862382 4.835582 6.806980 27 C 2.837169 6.980441 9.103043 4.836116 5.720670 28 C 4.878958 8.940159 10.898005 3.515343 7.934955 29 C 4.221679 8.040892 10.213189 3.514651 7.021097 30 C 5.078938 8.968047 11.067232 2.592875 8.036576 31 C 6.469144 10.141218 12.270725 1.169459 9.362334 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110527 2.718627 4.223437 9.653360 2.161683 34 H 4.064622 3.309015 3.924238 11.197937 2.202371 35 H 2.751560 5.345386 7.080452 9.271869 2.816165 36 H 4.023483 5.499295 6.754318 11.014262 2.759547 37 H 3.183875 6.416814 7.837747 10.016874 3.494605 38 H 3.847878 2.036848 4.123857 9.899596 1.933668 39 H 5.242335 3.560179 4.832851 11.546663 2.715847 40 H 7.614630 5.835356 5.195036 15.125446 4.720079 41 H 7.550461 5.201458 5.516999 13.995899 4.713406 42 H 6.478839 3.238610 2.155982 13.283109 3.897697 43 H 3.361847 7.264603 8.657269 7.724531 5.755564 44 H 7.321439 2.102267 2.148445 12.601801 4.909998 45 H 4.100889 8.246550 9.945861 5.638858 7.038918 46 H 2.460554 6.378771 8.540810 5.654808 5.005814 47 H 5.844778 9.813121 11.704065 3.497259 8.886347 48 H 4.853571 8.320146 10.552573 3.495725 7.398337 11 12 13 14 15 11 C 0.000000 12 C 2.545356 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822406 4.502623 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463753 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652640 6.155175 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484309 6.149888 4.791914 2.435368 23 C 5.077641 5.074433 2.795798 5.164981 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598116 3.472711 4.017618 6.504627 6.180257 26 C 6.159967 6.686676 8.310120 6.611293 4.721901 27 C 5.226541 6.042655 7.130996 5.283537 4.131420 28 C 7.355512 7.864160 9.434606 7.671558 5.972226 29 C 6.590226 7.322483 8.409754 6.556352 5.515669 30 C 7.549008 8.152078 9.487565 7.655857 6.312835 31 C 8.920468 9.489958 10.793056 8.952051 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692710 3.768526 3.741838 39 H 3.743121 3.894108 2.131559 3.592658 4.909101 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718602 3.426272 5.353906 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336146 7.143736 5.843076 3.495903 44 H 6.458121 4.455892 4.812771 7.234433 7.034440 45 H 6.337649 6.752551 8.532899 6.953681 4.842991 46 H 4.581351 5.543501 6.331376 4.472234 3.732724 47 H 8.292673 8.714792 10.397277 8.667365 6.866172 48 H 7.060264 7.833660 8.699387 6.854880 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127917 6.923522 4.113615 4.742119 22 C 6.648667 7.239593 1.376697 8.009933 8.519021 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463897 9.287156 9.147580 25 C 4.566205 4.128957 7.413987 5.155740 4.760375 26 C 9.123561 9.107736 2.503404 10.489830 10.477924 27 C 8.195545 7.622835 2.482200 9.482274 8.981276 28 C 10.335558 10.121414 3.772486 11.691090 11.500312 29 C 9.522875 8.802426 3.759234 10.792270 10.148690 30 C 10.524078 9.993138 4.270643 11.837827 11.359536 31 C 11.873220 11.218165 5.694047 13.171561 12.572854 32 H 2.771975 3.860077 4.307505 4.003367 4.834075 33 H 4.134271 4.467027 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724655 4.237561 5.202145 35 H 4.539353 3.777869 4.083897 5.555849 4.933734 36 H 3.349694 2.966038 5.334029 4.133216 3.812906 37 H 4.556415 4.597005 4.285214 5.520690 5.550459 38 H 3.973920 2.854278 4.934476 5.021096 4.166345 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307297 4.621234 7.160112 3.950649 5.121866 43 H 7.561720 8.271440 2.221414 8.914803 9.539526 44 H 5.447492 4.658554 8.147611 5.912385 5.173681 45 H 9.206788 9.460035 2.733648 10.582456 10.810947 46 H 7.468717 6.705645 2.674490 8.703324 8.042706 47 H 11.247786 11.132231 4.647639 12.615163 12.512762 48 H 9.894486 8.925790 4.628870 11.104680 10.231619 21 22 23 24 25 21 C 0.000000 22 C 6.829509 0.000000 23 C 4.713152 8.830170 0.000000 24 C 8.026602 2.531917 9.800241 0.000000 25 C 2.087876 7.663843 5.218622 8.240859 0.000000 26 C 8.986525 3.010135 11.079745 1.404559 9.261211 27 C 8.379157 3.777843 9.802799 1.404032 8.284858 28 C 10.111625 4.392845 12.196989 2.426376 10.191831 29 C 9.574011 4.954289 11.044422 2.426678 9.309584 30 C 10.387382 5.210116 12.189878 2.806850 10.221504 31 C 11.661014 6.609103 13.463825 4.230265 11.360637 32 H 4.769388 4.220787 4.864376 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770196 3.893246 34 H 2.650192 4.433253 5.189382 6.035042 4.135253 35 H 6.311146 4.898834 5.690176 4.866033 6.504188 36 H 5.949922 5.809744 4.299430 6.363401 6.446797 37 H 6.865393 4.714488 5.933714 5.295837 7.529690 38 H 3.740335 5.586767 5.064184 5.680001 3.226885 39 H 4.612229 7.203449 3.373450 7.386032 4.188990 40 H 4.580895 8.529222 2.162871 10.014058 5.866168 41 H 5.566478 9.384010 2.144896 9.807551 5.255289 42 H 1.081392 6.871797 4.810559 8.371954 3.148959 43 H 7.543912 1.080710 9.798238 2.938109 8.440320 44 H 3.132419 8.506092 5.763712 8.848845 1.081007 45 H 8.994492 2.702872 11.293045 2.164293 9.476069 46 H 7.860307 4.051100 8.925174 2.148091 7.682250 47 H 10.907124 5.049338 13.172444 3.409734 11.037105 48 H 10.010315 5.899637 11.225784 3.410383 9.555920 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801662 6.138716 8.069424 7.517055 8.391004 33 H 5.746231 5.232938 6.893494 6.470557 7.216641 34 H 6.978743 6.630214 8.243284 7.949887 8.682474 35 H 6.243823 4.595708 7.172041 5.786740 6.984208 36 H 7.691898 6.284342 8.739060 7.523695 8.673370 37 H 6.527509 5.375430 7.590394 6.621014 7.638762 38 H 6.927906 5.493330 7.831218 6.589774 7.690651 39 H 8.742515 7.056207 9.650282 8.145994 9.392191 40 H 11.160579 10.311510 12.408545 11.647653 12.640892 41 H 11.164988 9.507458 12.113426 10.597361 11.862706 42 H 9.275028 8.864441 10.475325 10.112723 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868448 8.761793 10.700648 9.684701 10.623046 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542913 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487164 4.911738 4.842336 1.770642 38 H 8.877675 4.030776 2.560994 3.493459 3.464484 39 H 10.550664 4.310620 4.500695 4.652961 3.455201 40 H 14.000043 4.536777 6.138609 4.708168 6.439259 41 H 13.013255 5.809566 6.567533 6.204945 5.485710 42 H 12.184128 4.674071 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584693 5.188154 5.963969 44 H 11.679571 6.869987 4.781295 5.187250 7.118222 45 H 4.580053 6.829908 5.822398 6.886253 6.743328 46 H 4.593948 5.574519 4.861678 6.218396 3.671023 47 H 2.674326 8.946703 7.719848 9.030239 8.213132 48 H 2.673213 8.048686 7.041228 8.551437 5.968591 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116938 4.647602 2.381580 0.000000 40 H 4.947233 6.184767 5.997770 4.953095 0.000000 41 H 4.479452 6.245563 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269999 4.180368 43 H 6.856123 5.696426 6.559555 8.254943 9.368410 44 H 7.139461 8.291783 3.748843 4.557413 6.651520 45 H 8.034286 6.818260 7.356708 9.205896 11.167296 46 H 5.409355 4.673324 4.710958 6.088208 9.580728 47 H 9.744487 8.545451 8.813015 10.686974 13.296082 48 H 7.740084 6.971226 6.776937 8.169666 12.013954 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423337 7.520674 0.000000 44 H 5.466327 4.165387 9.284466 0.000000 45 H 11.572417 9.170729 2.215658 10.156754 0.000000 46 H 8.519715 8.394420 4.799358 8.135894 4.297713 47 H 13.148642 11.230412 4.669997 11.550423 2.454574 48 H 10.575241 10.625110 6.335720 9.833315 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594234 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 3101.9882367027 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2124 1016. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.22D-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 -0.000000362 -0.000004154 -0.000002016 2 9 -0.000000209 -0.000003069 -0.000002058 3 9 0.000000313 0.000002016 -0.000002562 4 8 0.000000175 0.000001902 0.000000733 5 7 -0.000000276 -0.000001657 0.000003016 6 7 0.000000009 -0.000000228 -0.000001248 7 7 -0.000000111 0.000000269 0.000004393 8 7 -0.000000325 -0.000001696 0.000005034 9 7 0.000000157 0.000003321 0.000002627 10 6 0.000000011 0.000000053 -0.000000334 11 6 0.000000027 -0.000000499 -0.000002415 12 6 -0.000000263 -0.000001893 0.000001255 13 6 0.000000072 0.000000588 -0.000000979 14 6 0.000000293 0.000001495 -0.000003889 15 6 0.000000015 -0.000001406 -0.000001868 16 6 -0.000000023 -0.000000963 -0.000001830 17 6 0.000000274 0.000002662 -0.000000639 18 6 -0.000000304 -0.000001555 -0.000000845 19 6 0.000000013 -0.000000563 -0.000002361 20 6 0.000000386 0.000003182 -0.000001159 21 6 -0.000000408 -0.000002585 0.000003557 22 6 -0.000000325 -0.000003776 -0.000001138 23 6 0.000000223 0.000001557 -0.000002089 24 6 -0.000000088 -0.000000535 -0.000000139 25 6 -0.000000222 0.000000053 0.000005557 26 6 -0.000000044 -0.000001748 0.000000393 27 6 0.000000218 0.000001757 0.000000042 28 6 -0.000000037 -0.000000760 0.000000818 29 6 0.000000393 0.000002755 0.000001000 30 6 0.000000069 0.000001478 0.000001304 31 6 0.000000103 0.000002451 0.000002040 32 1 -0.000000065 -0.000001776 -0.000003244 33 1 -0.000000263 -0.000001999 0.000001990 34 1 -0.000000371 -0.000003440 0.000000511 35 1 0.000000390 0.000002780 -0.000003020 36 1 0.000000382 0.000002139 -0.000004289 37 1 0.000000312 0.000001077 -0.000005369 38 1 0.000000131 0.000001953 0.000002182 39 1 0.000000378 0.000003898 0.000000034 40 1 -0.000000080 -0.000001826 -0.000003019 41 1 0.000000522 0.000004808 -0.000000952 42 1 -0.000000518 -0.000004086 0.000002644 43 1 -0.000000458 -0.000005073 -0.000001016 44 1 -0.000000124 0.000001230 0.000006828 45 1 -0.000000381 -0.000003545 0.000000172 46 1 0.000000259 0.000002700 -0.000000120 47 1 -0.000000263 -0.000001777 0.000001333 48 1 0.000000397 0.000004484 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006828 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000030 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 20 21 40 DE= -4.37D-11 DEPred=-1.05D-12 R= 4.15D+01 Trust test= 4.15D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00291 0.00427 0.00548 Eigenvalues --- 0.00730 0.00981 0.01352 0.01429 0.01529 Eigenvalues --- 0.01571 0.01804 0.01911 0.02030 0.02042 Eigenvalues --- 0.02104 0.02118 0.02127 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02415 Eigenvalues --- 0.02465 0.02517 0.02857 0.03493 0.04015 Eigenvalues --- 0.04905 0.05005 0.05164 0.05485 0.05629 Eigenvalues --- 0.05678 0.05856 0.06491 0.06774 0.07092 Eigenvalues --- 0.07881 0.08119 0.08398 0.09290 0.12630 Eigenvalues --- 0.14494 0.14669 0.15617 0.15991 0.15997 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16020 Eigenvalues --- 0.16026 0.16050 0.16099 0.16386 0.17225 Eigenvalues --- 0.17668 0.19358 0.19512 0.20315 0.21889 Eigenvalues --- 0.22460 0.22729 0.23256 0.23774 0.23917 Eigenvalues --- 0.24269 0.24352 0.24821 0.24956 0.24969 Eigenvalues --- 0.25074 0.25650 0.26003 0.26554 0.27018 Eigenvalues --- 0.27782 0.29017 0.29423 0.30444 0.31959 Eigenvalues --- 0.32515 0.33067 0.33788 0.34160 0.34463 Eigenvalues --- 0.34525 0.34559 0.34582 0.34973 0.35280 Eigenvalues --- 0.35344 0.35376 0.35420 0.35538 0.35581 Eigenvalues --- 0.35663 0.35837 0.35913 0.36281 0.36632 Eigenvalues --- 0.37084 0.41587 0.41641 0.42183 0.42488 Eigenvalues --- 0.42803 0.43222 0.44774 0.45132 0.45651 Eigenvalues --- 0.46404 0.46676 0.46987 0.47207 0.47473 Eigenvalues --- 0.47838 0.48187 0.48842 0.50523 0.50824 Eigenvalues --- 0.52195 0.53021 0.54935 0.55271 0.59747 Eigenvalues --- 0.62410 0.63132 1.22113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.36018112D-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= 1.33118114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000683 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 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2.10415 A59 2.25097 0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 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0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.258493D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457130 2.590299 2 9 0 -3.561217 -1.044537 1.720198 3 9 0 -6.948470 -0.992500 -1.519585 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029990 2.790302 -0.216732 8 7 0 -3.936928 3.410367 0.845887 9 7 0 8.793499 0.589426 -1.734733 10 6 0 -1.523647 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759859 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033546 0.123076 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398354 2.372218 1.469225 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795931 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173475 26 6 0 5.138160 -0.428333 1.262852 27 6 0 4.130930 -0.412515 -0.931876 28 6 0 6.369392 -0.129022 0.707638 29 6 0 5.357837 -0.113189 -1.499509 30 6 0 6.490291 0.031071 -0.682842 31 6 0 7.754767 0.337876 -1.259976 32 1 0 -1.481427 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733875 36 1 0 -1.751780 -2.572785 -1.400850 37 1 0 -0.343380 -3.382356 -0.695411 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718394 0.168888 -2.525223 40 1 0 -5.976046 -1.367667 0.874755 41 1 0 -5.107012 -0.188738 -3.168408 42 1 0 -3.781569 1.871231 2.347615 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188794 4.403062 -0.906444 45 1 0 5.064400 -0.547708 2.339266 46 1 0 3.252311 -0.524459 -1.557673 47 1 0 7.243064 -0.017196 1.340812 48 1 0 5.449592 0.010670 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418312 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806093 4.560958 6.340226 2.860175 1.361090 8 N 6.986250 4.555408 5.835245 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124516 6.377626 2.386770 3.823021 12 C 3.503032 2.909727 6.372643 2.406247 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817501 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755114 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143373 4.582589 21 C 5.763888 3.429828 5.732158 4.209024 1.345714 22 C 1.710460 6.013590 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932058 5.056358 6.174714 4.065195 2.089829 26 C 4.688127 8.733157 12.415590 6.487234 7.791364 27 C 4.985196 8.161009 11.110125 5.011766 7.058596 28 C 6.063033 10.023993 13.530394 7.444160 8.884437 29 C 6.297778 9.528035 12.337698 6.194306 8.246856 30 C 6.763945 10.390589 13.503634 7.325430 9.096810 31 C 8.182725 11.783208 14.765584 8.563174 10.367122 32 H 2.792925 2.385756 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901495 2.519171 5.198592 36 H 4.846536 3.917977 5.432953 3.122847 5.125808 37 H 3.965152 4.653498 7.072333 3.840563 5.918630 38 H 5.098156 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636792 2.990637 5.760682 4.855304 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059231 6.604786 4.669153 3.130835 45 H 4.405428 8.662064 12.625276 6.919265 7.888377 46 H 4.927606 7.578858 10.211584 4.179186 6.524341 47 H 6.756442 10.859643 14.509746 8.451436 9.721351 48 H 7.127399 10.037102 12.483144 6.418971 8.668492 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148815 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253064 12.993421 2.566595 17 C 5.484095 3.631047 4.467597 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024723 4.696084 14.280176 3.858789 20 C 6.819274 4.603294 4.892103 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452588 6.937157 8.888708 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340843 4.068920 26 C 3.742588 7.995696 9.862389 4.835581 6.806983 27 C 2.837169 6.980429 9.103032 4.836116 5.720666 28 C 4.878959 8.940164 10.898010 3.515342 7.934957 29 C 4.221679 8.040881 10.213178 3.514650 7.021093 30 C 5.078938 8.968043 11.067229 2.592875 8.036575 31 C 6.469144 10.141213 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161684 34 H 4.064622 3.309015 3.924237 11.197937 2.202371 35 H 2.751559 5.345385 7.080451 9.271869 2.816165 36 H 4.023483 5.499294 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837746 10.016875 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242336 3.560175 4.832846 11.546662 2.715847 40 H 7.614629 5.835359 5.195040 15.125445 4.720079 41 H 7.550462 5.201455 5.516994 13.995898 4.713407 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264603 8.657271 7.724531 5.755565 44 H 7.321436 2.102266 2.148445 12.601794 4.909997 45 H 4.100890 8.246563 9.945875 5.638858 7.038923 46 H 2.460553 6.378751 8.540792 5.654808 5.005806 47 H 5.844778 9.813130 11.704075 3.497258 8.886351 48 H 4.853571 8.320128 10.552557 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686682 8.310123 6.611291 4.721901 27 C 5.226541 6.042649 7.130992 5.283539 4.131420 28 C 7.355512 7.864165 9.434608 7.671556 5.972226 29 C 6.590226 7.322478 8.409751 6.556354 5.515669 30 C 7.549007 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489957 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692712 3.768527 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630722 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708799 6.203544 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458119 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752562 8.532904 6.953677 4.842992 46 H 4.581351 5.543490 6.331370 4.472239 3.732724 47 H 8.292673 8.714799 10.397281 8.667362 6.866172 48 H 7.060263 7.833652 8.699382 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401360 4.127915 6.923522 4.113618 4.742117 22 C 6.648667 7.239595 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128953 7.413986 5.155742 4.760372 26 C 9.123563 9.107739 2.503405 10.489832 10.477927 27 C 8.195542 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572854 32 H 2.771975 3.860079 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724657 4.237560 5.202143 35 H 4.539353 3.777871 4.083896 5.555849 4.933736 36 H 3.349693 2.966041 5.334028 4.133216 3.812909 37 H 4.556413 4.597008 4.285214 5.520690 5.550462 38 H 3.973922 2.854279 4.934474 5.021097 4.166347 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307301 4.621233 7.160112 3.950653 5.121865 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447493 4.658550 8.147610 5.912387 5.173677 45 H 9.206792 9.460041 2.733649 10.582460 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042701 47 H 11.247788 11.132235 4.647639 12.615165 12.512766 48 H 9.894482 8.925785 4.628871 11.104676 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218622 8.240857 0.000000 26 C 8.986531 3.010136 11.079748 1.404559 9.261218 27 C 8.379148 3.777843 9.802796 1.404032 8.284846 28 C 10.111630 4.392846 12.196991 2.426376 10.191836 29 C 9.574002 4.954290 11.044420 2.426678 9.309572 30 C 10.387380 5.210117 12.189878 2.806850 10.221500 31 C 11.661011 6.609103 13.463825 4.230265 11.360632 32 H 4.769390 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433256 5.189380 6.035044 4.135253 35 H 6.311146 4.898833 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299431 6.363400 6.446796 37 H 6.865394 4.714487 5.933715 5.295837 7.529689 38 H 3.740334 5.586767 5.064186 5.679999 3.226883 39 H 4.612226 7.203450 3.373450 7.386033 4.188984 40 H 4.580899 8.529222 2.162871 10.014058 5.866171 41 H 5.566475 9.384011 2.144896 9.807552 5.255284 42 H 1.081392 6.871799 4.810559 8.371954 3.148959 43 H 7.543914 1.080710 9.798239 2.938109 8.440322 44 H 3.132419 8.506093 5.763711 8.848842 1.081007 45 H 8.994505 2.702872 11.293049 2.164293 9.476083 46 H 7.860292 4.051100 8.925170 2.148091 7.682229 47 H 10.907133 5.049339 13.172447 3.409734 11.037115 48 H 10.010301 5.899637 11.225780 3.410383 9.555901 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746237 5.232930 6.893499 6.470551 7.216641 34 H 6.978749 6.630211 8.243290 7.949884 8.682475 35 H 6.243821 4.595710 7.172039 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527505 5.375436 7.590391 6.621019 7.638763 38 H 6.927909 5.493321 7.831220 6.589765 7.690648 39 H 8.742519 7.056204 9.650285 8.145991 9.392191 40 H 11.160580 10.311507 12.408546 11.647650 12.640892 41 H 11.164991 9.507456 12.113428 10.597358 11.862706 42 H 9.275035 8.864434 10.475330 10.112717 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868454 8.761779 10.700652 9.684687 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312227 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464485 39 H 10.550664 4.310622 4.500695 4.652960 3.455205 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013254 5.809567 6.567533 6.204943 5.485713 42 H 12.184126 4.674074 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584694 5.188157 5.963969 44 H 11.679565 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822410 6.886264 6.743325 46 H 4.593947 5.574520 4.861664 6.218388 3.671027 47 H 2.674325 8.946702 7.719856 9.030247 8.213129 48 H 2.673213 8.048687 7.041218 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116942 4.647605 2.381580 0.000000 40 H 4.947232 6.184765 5.997772 4.953095 0.000000 41 H 4.479455 6.245567 4.718338 2.499416 4.300262 42 H 6.157947 6.977201 4.550683 5.269997 4.180372 43 H 6.856123 5.696425 6.559554 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557407 6.651523 45 H 8.034283 6.818252 7.356716 9.205902 11.167299 46 H 5.409359 4.673335 4.710942 6.088202 9.580724 47 H 9.744484 8.545445 8.813020 10.686978 13.296084 48 H 7.740087 6.971235 6.776924 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466321 4.165387 9.284467 0.000000 45 H 11.572422 9.170741 2.215658 10.156769 0.000000 46 H 8.519710 8.394407 4.799358 8.135871 4.297713 47 H 13.148646 11.230420 4.669997 11.550433 2.454574 48 H 10.575237 10.625099 6.335721 9.833294 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882726249 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 4.89D-15 for 1332 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3127 592. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000315 -0.000004243 -0.000002011 2 9 -0.000000224 -0.000003058 -0.000002015 3 9 0.000000302 0.000002012 -0.000002565 4 8 0.000000131 0.000001832 0.000000685 5 7 -0.000000122 -0.000001536 0.000002985 6 7 0.000000034 -0.000000265 -0.000001225 7 7 -0.000000231 0.000000133 0.000004447 8 7 -0.000000393 -0.000001524 0.000005034 9 7 0.000000085 0.000003285 0.000002655 10 6 0.000000017 0.000000064 -0.000000296 11 6 -0.000000017 -0.000000489 -0.000002438 12 6 -0.000000259 -0.000001845 0.000001328 13 6 0.000000127 0.000000589 -0.000001016 14 6 0.000000303 0.000001500 -0.000003864 15 6 0.000000040 -0.000001358 -0.000001900 16 6 -0.000000007 -0.000000970 -0.000001851 17 6 0.000000262 0.000002653 -0.000000641 18 6 -0.000000332 -0.000001613 -0.000000849 19 6 -0.000000018 -0.000000572 -0.000002344 20 6 0.000000413 0.000003183 -0.000001156 21 6 -0.000000414 -0.000002674 0.000003450 22 6 -0.000000344 -0.000003709 -0.000001128 23 6 0.000000252 0.000001576 -0.000002104 24 6 -0.000000135 -0.000000539 -0.000000152 25 6 -0.000000193 0.000000019 0.000005625 26 6 -0.000000001 -0.000001762 0.000000476 27 6 0.000000208 0.000001779 -0.000000000 28 6 -0.000000030 -0.000000770 0.000000818 29 6 0.000000362 0.000002760 0.000000986 30 6 -0.000000032 0.000001437 0.000001341 31 6 0.000000345 0.000002546 0.000001939 32 1 -0.000000063 -0.000001767 -0.000003256 33 1 -0.000000277 -0.000002016 0.000001994 34 1 -0.000000366 -0.000003438 0.000000513 35 1 0.000000399 0.000002786 -0.000003034 36 1 0.000000371 0.000002142 -0.000004284 37 1 0.000000312 0.000001078 -0.000005373 38 1 0.000000106 0.000001956 0.000002178 39 1 0.000000391 0.000003910 0.000000024 40 1 -0.000000073 -0.000001825 -0.000003011 41 1 0.000000522 0.000004807 -0.000000950 42 1 -0.000000525 -0.000004114 0.000002634 43 1 -0.000000466 -0.000005058 -0.000001021 44 1 -0.000000133 0.000001243 0.000006839 45 1 -0.000000389 -0.000003529 0.000000164 46 1 0.000000254 0.000002685 -0.000000112 47 1 -0.000000265 -0.000001776 0.000001364 48 1 0.000000388 0.000004474 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006839 RMS 0.000002061 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 0.000000032 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 20 21 41 Trust test= 0.00D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00132 0.00233 0.00294 0.00427 0.00548 Eigenvalues --- 0.00731 0.00980 0.01355 0.01430 0.01529 Eigenvalues --- 0.01571 0.01804 0.01911 0.02030 0.02042 Eigenvalues --- 0.02104 0.02118 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02417 Eigenvalues --- 0.02466 0.02511 0.02851 0.03513 0.04017 Eigenvalues --- 0.04899 0.04999 0.05160 0.05485 0.05628 Eigenvalues --- 0.05678 0.05856 0.06488 0.06779 0.07094 Eigenvalues --- 0.07903 0.08118 0.08396 0.09295 0.12635 Eigenvalues --- 0.14481 0.14692 0.15603 0.15987 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16017 Eigenvalues --- 0.16041 0.16051 0.16100 0.16390 0.17238 Eigenvalues --- 0.17659 0.19359 0.19564 0.20333 0.21884 Eigenvalues --- 0.22470 0.22728 0.23250 0.23775 0.23922 Eigenvalues --- 0.24265 0.24337 0.24823 0.24955 0.24969 Eigenvalues --- 0.25074 0.25665 0.26004 0.26541 0.27033 Eigenvalues --- 0.27787 0.29045 0.29406 0.30405 0.32017 Eigenvalues --- 0.32544 0.33061 0.33785 0.34156 0.34464 Eigenvalues --- 0.34525 0.34563 0.34582 0.34984 0.35268 Eigenvalues --- 0.35339 0.35376 0.35421 0.35539 0.35578 Eigenvalues --- 0.35664 0.35829 0.35913 0.36293 0.36648 Eigenvalues --- 0.37098 0.41510 0.41760 0.42176 0.42652 Eigenvalues --- 0.42727 0.43275 0.44734 0.45128 0.45681 Eigenvalues --- 0.46440 0.46676 0.46975 0.47232 0.47468 Eigenvalues --- 0.47830 0.48192 0.48845 0.50492 0.50845 Eigenvalues --- 0.52241 0.53033 0.54917 0.55261 0.59791 Eigenvalues --- 0.62391 0.63160 1.22034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.80622311D-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= 1.32469696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000335 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 -0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 0.00000 0.00000 0.00000 0.00000 2.01553 A67 2.11544 -0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07336 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A84 3.14210 0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D2 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 -0.00000 0.00000 -0.00000 -0.00000 -2.87903 D6 -0.80396 -0.00000 0.00000 -0.00000 -0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 -0.00000 -0.00000 1.31909 D8 3.00415 0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 0.00000 0.00000 0.00000 0.00000 0.01596 D10 -1.03730 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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 0.000003 0.000004 YES Predicted change in Energy=-5.608377D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457128 2.590301 2 9 0 -3.561220 -1.044535 1.720197 3 9 0 -6.948467 -0.992501 -1.519592 4 8 0 -0.807965 0.396978 -1.196141 5 7 0 -2.255500 1.996878 0.865948 6 7 0 1.600500 -1.023719 0.196347 7 7 0 -2.029991 2.790303 -0.216728 8 7 0 -3.936932 3.410366 0.845890 9 7 0 8.793498 0.589423 -1.734737 10 6 0 -1.523647 -0.146202 -0.106726 11 6 0 -0.842412 -1.501571 0.249887 12 6 0 -1.426841 0.829495 1.088580 13 6 0 -2.985992 -0.386917 -0.484877 14 6 0 -0.759859 -2.411119 -0.971221 15 6 0 0.517002 -1.309898 0.857779 16 6 0 -3.939267 -0.822876 0.435768 17 6 0 -3.439739 -0.164642 -1.786895 18 6 0 2.689730 -0.895493 1.030518 19 6 0 -5.271989 -1.033545 0.123072 20 6 0 -4.766592 -0.363461 -2.154540 21 6 0 -3.398357 2.372216 1.469227 22 6 0 2.417464 -1.094118 2.365328 23 6 0 -5.661034 -0.795931 -1.187263 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067699 3.617780 -0.173471 26 6 0 5.138161 -0.428331 1.262851 27 6 0 4.130930 -0.412519 -0.931877 28 6 0 6.369392 -0.129020 0.707635 29 6 0 5.357837 -0.113194 -1.499511 30 6 0 6.490291 0.031069 -0.682844 31 6 0 7.754767 0.337874 -1.259980 32 1 0 -1.481427 -1.970427 1.006734 33 1 0 -0.386720 1.149852 1.197314 34 1 0 -1.753145 0.369436 2.022097 35 1 0 -0.119315 -1.965824 -1.733874 36 1 0 -1.751781 -2.572784 -1.400847 37 1 0 -0.343379 -3.382355 -0.695409 38 1 0 -1.066911 1.333381 -1.264869 39 1 0 -2.718389 0.168887 -2.525223 40 1 0 -5.976048 -1.367666 0.874749 41 1 0 -5.107006 -0.188739 -3.168412 42 1 0 -3.781574 1.871228 2.347615 43 1 0 3.091541 -1.057677 3.209263 44 1 0 -3.188795 4.403063 -0.906439 45 1 0 5.064400 -0.547703 2.339265 46 1 0 3.252311 -0.524465 -1.557674 47 1 0 7.243065 -0.017192 1.340810 48 1 0 5.449591 0.010663 -2.573436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428367 0.000000 3 F 8.749041 4.687471 0.000000 4 O 4.498562 4.261854 6.304049 0.000000 5 N 4.899377 3.418309 6.054017 2.984501 0.000000 6 N 2.573582 5.381998 8.719533 3.123796 4.943794 7 N 5.806092 4.560956 6.340225 2.860175 1.361090 8 N 6.986250 4.555405 5.835245 4.800086 2.196717 9 N 9.349465 12.932342 15.822713 9.618483 11.437869 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837431 3.124518 6.377626 2.386770 3.823022 12 C 3.503032 2.909726 6.372644 2.406248 1.448800 13 C 4.964207 2.371856 4.139876 2.421610 2.835635 14 C 3.988495 4.118120 6.372759 2.817501 5.004255 15 C 1.755828 4.176851 7.841292 2.981199 4.315275 16 C 5.209460 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290647 9.970321 4.343081 5.731334 19 C 6.531901 2.340440 2.347469 4.869726 4.339877 20 C 7.366537 4.114654 2.357844 4.143372 4.582590 21 C 5.763888 3.429824 5.732158 4.209024 1.345714 22 C 1.710460 6.013594 10.140197 5.030985 5.799913 23 C 7.480105 3.595045 1.344086 4.997539 4.859333 24 C 3.975739 7.678382 11.131056 5.174411 6.774636 25 C 6.932058 5.056355 6.174714 4.065196 2.089829 26 C 4.688127 8.733161 12.415589 6.487232 7.791366 27 C 4.985196 8.161012 11.110122 5.011766 7.058601 28 C 6.063034 10.023997 13.530392 7.444158 8.884440 29 C 6.297778 9.528038 12.337695 6.194306 8.246860 30 C 6.763945 10.390593 13.503631 7.325428 9.096814 31 C 8.182725 11.783211 14.765580 8.563173 10.367126 32 H 2.792926 2.385759 6.101408 3.303152 4.044566 33 H 3.170872 3.894379 7.418071 2.544188 2.078363 34 H 3.159273 2.315080 6.433491 3.354278 2.058545 35 H 4.442131 4.962468 6.901491 2.519171 5.198592 36 H 4.846536 3.917976 5.432950 3.122848 5.125808 37 H 3.965152 4.653499 7.072331 3.840563 5.918630 38 H 5.098155 4.559242 6.329875 0.973975 2.528508 39 H 6.396866 4.495147 4.500408 2.338420 3.880188 40 H 6.952792 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636793 2.990632 5.760681 4.855303 2.130734 43 H 2.444027 6.817384 11.098111 6.060507 6.588799 44 H 7.884879 6.059228 6.604786 4.669154 3.130835 45 H 4.405429 8.662068 12.625276 6.919262 7.888377 46 H 4.927606 7.578860 10.211581 4.179187 6.524346 47 H 6.756442 10.859647 14.509745 8.451433 9.721353 48 H 7.127399 10.037104 12.483140 6.418971 8.668497 6 7 8 9 10 6 N 0.000000 7 N 5.281843 0.000000 8 N 7.123634 2.269373 0.000000 9 N 7.620403 11.148819 13.292148 0.000000 10 C 3.259169 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659956 2.431540 3.608372 10.605851 1.545998 13 C 4.680330 3.328749 4.134560 11.885781 1.529509 14 C 2.976472 5.407152 6.876436 10.042552 2.541766 15 C 1.301291 4.945037 6.489881 8.878566 2.539430 16 C 5.548575 4.138375 4.253063 12.993421 2.566595 17 C 5.484093 3.631048 4.467599 12.256567 2.548474 18 C 1.377935 6.116902 7.904881 6.863498 4.428013 19 C 6.872886 5.024722 4.696082 14.280175 3.858789 20 C 6.819272 4.603295 4.892105 13.600010 3.841542 21 C 6.175854 2.211259 1.325280 12.731264 3.512918 22 C 2.318807 6.444812 7.935831 7.765221 4.747836 23 C 7.395683 5.194948 4.979877 14.531085 4.325238 24 C 2.452589 6.937159 8.888711 5.399724 5.566856 25 C 6.593357 1.327941 1.355612 12.340847 4.068920 26 C 3.742588 7.995697 9.862391 4.835581 6.806983 27 C 2.837170 6.980434 9.103037 4.836116 5.720667 28 C 4.878959 8.940165 10.898013 3.515342 7.934957 29 C 4.221679 8.040886 10.213183 3.514650 7.021094 30 C 5.078938 8.968046 11.067233 2.592875 8.036575 31 C 6.469144 10.141217 12.270725 1.169459 9.362333 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110529 2.718627 4.223437 9.653363 2.161684 34 H 4.064625 3.309015 3.924238 11.197941 2.202371 35 H 2.751559 5.345386 7.080451 9.271868 2.816164 36 H 4.023483 5.499295 6.754317 11.014261 2.759547 37 H 3.183874 6.416814 7.837746 10.016873 3.494605 38 H 3.847876 2.036847 4.123856 9.899592 1.933668 39 H 5.242333 3.560177 4.832849 11.546657 2.715846 40 H 7.614631 5.835357 5.195038 15.125446 4.720079 41 H 7.550459 5.201456 5.516996 13.995892 4.713406 42 H 6.478842 3.238610 2.155983 13.283112 3.897697 43 H 3.361847 7.264603 8.657272 7.724532 5.755564 44 H 7.321438 2.102266 2.148444 12.601797 4.909997 45 H 4.100890 8.246562 9.945876 5.638858 7.038923 46 H 2.460553 6.378757 8.540798 5.654808 5.005807 47 H 5.844778 9.813130 11.704077 3.497258 8.886351 48 H 4.853571 8.320134 10.552563 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047883 0.000000 15 C 1.501426 2.899793 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822404 4.502624 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463755 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842985 5.841968 20 C 4.740860 4.805717 2.441078 4.652640 6.155175 21 C 4.798528 2.532145 3.406080 5.983122 5.409424 22 C 3.907416 4.484312 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164980 6.527977 24 C 4.932263 5.639589 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180257 26 C 6.159967 6.686684 8.310123 6.611291 4.721901 27 C 5.226541 6.042653 7.130992 5.283538 4.131420 28 C 7.355512 7.864167 9.434608 7.671556 5.972226 29 C 6.590226 7.322482 8.409751 6.556353 5.515669 30 C 7.549007 8.152080 9.487563 7.655856 6.312835 31 C 8.920467 9.489960 10.793054 8.952050 7.719150 32 H 1.095894 2.801650 2.645018 2.151087 2.110026 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054402 35 H 2.161875 4.182066 3.502967 1.090974 2.748054 36 H 2.167803 4.228279 2.672133 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741837 39 H 3.743121 3.894108 2.131559 3.592659 4.909101 40 H 5.173258 5.056533 3.427956 5.630721 6.493329 41 H 5.620948 5.718601 3.426271 5.353906 7.006902 42 H 4.941145 2.866207 3.708798 6.203542 5.551300 43 H 4.942766 5.336149 7.143738 5.843076 3.495903 44 H 6.458120 4.455892 4.812770 7.234433 7.034439 45 H 6.337649 6.752562 8.532904 6.953678 4.842992 46 H 4.581350 5.543494 6.331370 4.472237 3.732724 47 H 8.292673 8.714801 10.397280 8.667362 6.866172 48 H 7.060263 7.833656 8.699381 6.854882 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656020 6.785451 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757757 1.391126 8.125539 2.427335 0.000000 21 C 3.401357 4.127916 6.923524 4.113616 4.742118 22 C 6.648670 7.239593 1.376698 8.009935 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941049 7.779462 1.463898 9.287157 9.147578 25 C 4.566206 4.128955 7.413988 5.155741 4.760374 26 C 9.123565 9.107736 2.503405 10.489833 10.477925 27 C 8.195543 7.622830 2.482200 9.482271 8.981270 28 C 10.335561 10.121414 3.772486 11.691092 11.500312 29 C 9.522873 8.802420 3.759234 10.792267 10.148683 30 C 10.524078 9.993135 4.270644 11.837827 11.359532 31 C 11.873219 11.218160 5.694047 13.171559 12.572849 32 H 2.771976 3.860079 4.307505 4.003369 4.834077 33 H 4.134271 4.467026 3.698081 5.457753 5.719119 34 H 2.952487 4.199794 4.724660 4.237560 5.202144 35 H 4.539351 3.777867 4.083896 5.555847 4.933732 36 H 3.349692 2.966039 5.334028 4.133213 3.812906 37 H 4.556413 4.597006 4.285213 5.520689 5.550459 38 H 3.973921 2.854278 4.934474 5.021096 4.166345 39 H 3.352850 1.084765 6.559265 3.870424 2.148473 40 H 2.153596 3.868395 8.680029 1.082753 3.412888 41 H 3.841335 2.165398 8.883671 3.402173 1.083672 42 H 3.307299 4.621233 7.160116 3.950650 5.121865 43 H 7.561724 8.271440 2.221415 8.914807 9.539527 44 H 5.447492 4.658552 8.147611 5.912386 5.173679 45 H 9.206794 9.460038 2.733649 10.582462 10.810950 46 H 7.468712 6.705636 2.674490 8.703319 8.042698 47 H 11.247790 11.132232 4.647640 12.615166 12.512763 48 H 9.894482 8.925782 4.628871 11.104675 10.231610 21 22 23 24 25 21 C 0.000000 22 C 6.829513 0.000000 23 C 4.713152 8.830172 0.000000 24 C 8.026605 2.531918 9.800240 0.000000 25 C 2.087876 7.663844 5.218622 8.240859 0.000000 26 C 8.986534 3.010136 11.079747 1.404559 9.261219 27 C 8.379153 3.777843 9.802794 1.404032 8.284850 28 C 10.111634 4.392846 12.196990 2.426376 10.191838 29 C 9.574007 4.954290 11.044417 2.426678 9.309576 30 C 10.387384 5.210117 12.189876 2.806850 10.221504 31 C 11.661016 6.609104 13.463822 4.230265 11.360636 32 H 4.769389 4.220787 4.864378 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770200 3.893247 34 H 2.650192 4.433258 5.189381 6.035047 4.135253 35 H 6.311145 4.898834 5.690173 4.866032 6.504187 36 H 5.949922 5.809744 4.299428 6.363400 6.446797 37 H 6.865393 4.714487 5.933713 5.295836 7.529690 38 H 3.740335 5.586766 5.064184 5.679999 3.226884 39 H 4.612227 7.203448 3.373450 7.386029 4.188988 40 H 4.580896 8.529226 2.162871 10.014060 5.866169 41 H 5.566477 9.384010 2.144896 9.807548 5.255287 42 H 1.081392 6.871802 4.810559 8.371958 3.148959 43 H 7.543916 1.080710 9.798240 2.938109 8.440321 44 H 3.132419 8.506093 5.763712 8.848844 1.081007 45 H 8.994507 2.702873 11.293049 2.164293 9.476082 46 H 7.860298 4.051100 8.925168 2.148091 7.682235 47 H 10.907136 5.049339 13.172446 3.409734 11.037115 48 H 10.010307 5.899638 11.225777 3.410383 9.555907 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517055 8.391005 33 H 5.746240 5.232936 6.893501 6.470556 7.216645 34 H 6.978752 6.630215 8.243293 7.949888 8.682479 35 H 6.243821 4.595709 7.172039 5.786741 6.984207 36 H 7.691896 6.284343 8.739058 7.523695 8.673369 37 H 6.527505 5.375433 7.590390 6.621017 7.638761 38 H 6.927908 5.493323 7.831219 6.589767 7.690648 39 H 8.742515 7.056200 9.650280 8.145986 9.392186 40 H 11.160583 10.311508 12.408548 11.647651 12.640893 41 H 11.164988 9.507451 12.113424 10.597353 11.862701 42 H 9.275039 8.864439 10.475335 10.112722 10.866512 43 H 2.893657 4.318055 4.226684 5.310433 5.280660 44 H 9.868454 8.761784 10.700653 9.684691 10.623043 45 H 1.085522 3.404411 2.130849 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873862 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542916 3.312227 0.000000 34 H 10.058499 2.565103 1.776635 0.000000 35 H 8.217832 3.060441 4.286117 4.714887 0.000000 36 H 9.943149 2.496472 4.740449 4.513670 1.773203 37 H 8.929659 2.487164 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560994 3.493459 3.464485 39 H 10.550658 4.310622 4.500695 4.652960 3.455200 40 H 14.000043 4.536778 6.138610 4.708168 6.439256 41 H 13.013248 5.809568 6.567533 6.204944 5.485708 42 H 12.184131 4.674072 3.656310 2.544772 6.692806 43 H 6.608129 5.157158 4.584694 5.188159 5.963969 44 H 11.679568 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829908 5.822410 6.886266 6.743325 46 H 4.593947 5.574520 4.861671 6.218393 3.671025 47 H 2.674325 8.946703 7.719858 9.030250 8.213129 48 H 2.673213 8.048687 7.041225 8.551436 5.968592 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968081 4.804784 0.000000 39 H 3.116940 4.647603 2.381579 0.000000 40 H 4.947230 6.184765 5.997771 4.953095 0.000000 41 H 4.479452 6.245564 4.718336 2.499416 4.300262 42 H 6.157944 6.977199 4.550683 5.269998 4.180369 43 H 6.856123 5.696425 6.559553 8.254942 9.368415 44 H 7.139461 8.291783 3.748842 4.557410 6.651521 45 H 8.034284 6.818253 7.356714 9.205898 11.167302 46 H 5.409357 4.673331 4.710945 6.088198 9.580724 47 H 9.744484 8.545445 8.813019 10.686973 13.296087 48 H 7.740086 6.971231 6.776926 8.169656 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423337 7.520679 0.000000 44 H 5.466325 4.165387 9.284466 0.000000 45 H 11.572419 9.170744 2.215659 10.156767 0.000000 46 H 8.519705 8.394413 4.799359 8.135877 4.297713 47 H 13.148641 11.230424 4.669997 11.550432 2.454574 48 H 10.575231 10.625105 6.335721 9.833300 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935825 0.0605729 0.0594234 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 3101.9881795923 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1627 1463. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3038 1892. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.58D-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 -0.000000384 -0.000004169 -0.000002103 2 9 -0.000000232 -0.000003047 -0.000002150 3 9 0.000000293 0.000002014 -0.000002574 4 8 0.000000186 0.000001884 0.000000708 5 7 -0.000000372 -0.000001600 0.000003097 6 7 0.000000036 -0.000000242 -0.000001172 7 7 -0.000000054 0.000000243 0.000004344 8 7 -0.000000315 -0.000001744 0.000005099 9 7 0.000000401 0.000003372 0.000002512 10 6 0.000000012 0.000000018 -0.000000301 11 6 0.000000058 -0.000000476 -0.000002370 12 6 -0.000000233 -0.000001929 0.000001285 13 6 0.000000069 0.000000566 -0.000000867 14 6 0.000000296 0.000001497 -0.000003860 15 6 -0.000000169 -0.000001440 -0.000001848 16 6 -0.000000057 -0.000000990 -0.000001799 17 6 0.000000319 0.000002669 -0.000000648 18 6 0.000000036 -0.000001495 -0.000000843 19 6 0.000000074 -0.000000546 -0.000002362 20 6 0.000000326 0.000003179 -0.000001214 21 6 -0.000000405 -0.000002599 0.000003543 22 6 -0.000000297 -0.000003748 -0.000001262 23 6 0.000000226 0.000001537 -0.000001990 24 6 0.000000016 -0.000000519 -0.000000055 25 6 -0.000000244 0.000000081 0.000005559 26 6 -0.000000303 -0.000001781 0.000000246 27 6 0.000000142 0.000001707 0.000000318 28 6 -0.000000174 -0.000000796 0.000001062 29 6 0.000000235 0.000002725 0.000000857 30 6 0.000000248 0.000001516 0.000001250 31 6 -0.000000123 0.000002408 0.000002142 32 1 -0.000000048 -0.000001749 -0.000003278 33 1 -0.000000281 -0.000001992 0.000001989 34 1 -0.000000360 -0.000003420 0.000000478 35 1 0.000000393 0.000002778 -0.000003037 36 1 0.000000382 0.000002136 -0.000004291 37 1 0.000000311 0.000001080 -0.000005378 38 1 0.000000119 0.000001962 0.000002185 39 1 0.000000398 0.000003910 0.000000000 40 1 -0.000000064 -0.000001819 -0.000003032 41 1 0.000000517 0.000004813 -0.000000975 42 1 -0.000000492 -0.000004063 0.000002584 43 1 -0.000000472 -0.000005069 -0.000001041 44 1 -0.000000123 0.000001242 0.000006816 45 1 -0.000000354 -0.000003531 0.000000085 46 1 0.000000288 0.000002709 -0.000000141 47 1 -0.000000228 -0.000001777 0.000001350 48 1 0.000000405 0.000004495 0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006816 RMS 0.000002061 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 0.000000028 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 20 21 42 Trust test= 0.00D+00 RLast= 8.26D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00132 0.00234 0.00293 0.00425 0.00550 Eigenvalues --- 0.00731 0.00981 0.01352 0.01430 0.01529 Eigenvalues --- 0.01572 0.01804 0.01911 0.02030 0.02042 Eigenvalues --- 0.02105 0.02118 0.02128 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02416 Eigenvalues --- 0.02466 0.02515 0.02858 0.03522 0.04014 Eigenvalues --- 0.04906 0.05007 0.05166 0.05485 0.05629 Eigenvalues --- 0.05678 0.05858 0.06492 0.06782 0.07093 Eigenvalues --- 0.07891 0.08122 0.08399 0.09291 0.12628 Eigenvalues --- 0.14470 0.14659 0.15601 0.15985 0.15998 Eigenvalues --- 0.16000 0.16002 0.16006 0.16010 0.16015 Eigenvalues --- 0.16042 0.16061 0.16101 0.16389 0.17239 Eigenvalues --- 0.17667 0.19373 0.19513 0.20316 0.21881 Eigenvalues --- 0.22465 0.22719 0.23244 0.23778 0.23916 Eigenvalues --- 0.24268 0.24334 0.24827 0.24952 0.24974 Eigenvalues --- 0.25076 0.25658 0.25989 0.26572 0.27026 Eigenvalues --- 0.27783 0.29075 0.29426 0.30452 0.31985 Eigenvalues --- 0.32547 0.33028 0.33776 0.34160 0.34464 Eigenvalues --- 0.34524 0.34562 0.34582 0.34988 0.35267 Eigenvalues --- 0.35339 0.35376 0.35420 0.35539 0.35576 Eigenvalues --- 0.35663 0.35828 0.35916 0.36261 0.36671 Eigenvalues --- 0.37112 0.41546 0.41777 0.42171 0.42639 Eigenvalues --- 0.42822 0.43237 0.44793 0.45144 0.45608 Eigenvalues --- 0.46437 0.46683 0.46963 0.47211 0.47464 Eigenvalues --- 0.47829 0.48199 0.48801 0.50535 0.50928 Eigenvalues --- 0.52215 0.53028 0.54931 0.55253 0.59820 Eigenvalues --- 0.62398 0.63156 1.21936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.08255662D-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= 1.32442988D-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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.284339D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992500 -1.519585 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029990 2.790302 -0.216732 8 7 0 -3.936928 3.410366 0.845887 9 7 0 8.793499 0.589426 -1.734732 10 6 0 -1.523647 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759859 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363460 -2.154537 21 6 0 -3.398354 2.372217 1.469225 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795931 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173475 26 6 0 5.138160 -0.428332 1.262852 27 6 0 4.130930 -0.412516 -0.931876 28 6 0 6.369392 -0.129021 0.707638 29 6 0 5.357838 -0.113190 -1.499509 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754767 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751781 -2.572785 -1.400850 37 1 0 -0.343380 -3.382356 -0.695411 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107012 -0.188738 -3.168408 42 1 0 -3.781569 1.871231 2.347615 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188794 4.403062 -0.906444 45 1 0 5.064399 -0.547707 2.339266 46 1 0 3.252312 -0.524461 -1.557673 47 1 0 7.243064 -0.017194 1.340813 48 1 0 5.449592 0.010669 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806093 4.560958 6.340226 2.860175 1.361090 8 N 6.986250 4.555407 5.835244 4.800086 2.196716 9 N 9.349465 12.932338 15.822716 9.618484 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124516 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372643 2.406247 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143373 4.582589 21 C 5.763887 3.429827 5.732157 4.209024 1.345714 22 C 1.710461 6.013590 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932058 5.056357 6.174713 4.065195 2.089829 26 C 4.688126 8.733157 12.415590 6.487234 7.791364 27 C 4.985196 8.161009 11.110125 5.011766 7.058597 28 C 6.063033 10.023993 13.530394 7.444160 8.884437 29 C 6.297778 9.528035 12.337698 6.194306 8.246856 30 C 6.763945 10.390589 13.503634 7.325430 9.096810 31 C 8.182724 11.783208 14.765584 8.563174 10.367121 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442131 4.962468 6.901495 2.519171 5.198592 36 H 4.846536 3.917977 5.432953 3.122847 5.125808 37 H 3.965152 4.653498 7.072333 3.840563 5.918630 38 H 5.098156 4.559243 6.329876 0.973975 2.528507 39 H 6.396867 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636791 2.990636 5.760681 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059230 6.604785 4.669153 3.130835 45 H 4.405428 8.662063 12.625276 6.919264 7.888375 46 H 4.927606 7.578858 10.211584 4.179187 6.524341 47 H 6.756441 10.859643 14.509746 8.451435 9.721350 48 H 7.127399 10.037102 12.483144 6.418971 8.668492 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148815 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253063 12.993421 2.566595 17 C 5.484095 3.631048 4.467596 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024722 4.696083 14.280176 3.858789 20 C 6.819274 4.603295 4.892102 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979876 14.531088 4.325238 24 C 2.452589 6.937156 8.888708 5.399723 5.566855 25 C 6.593355 1.327941 1.355612 12.340843 4.068920 26 C 3.742588 7.995695 9.862388 4.835581 6.806983 27 C 2.837170 6.980430 9.103033 4.836116 5.720667 28 C 4.878959 8.940163 10.898009 3.515342 7.934957 29 C 4.221680 8.040882 10.213178 3.514650 7.021094 30 C 5.078938 8.968043 11.067229 2.592875 8.036575 31 C 6.469144 10.141213 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653358 2.161684 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751560 5.345385 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837746 10.016875 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242336 3.560175 4.832846 11.546662 2.715847 40 H 7.614630 5.835358 5.195039 15.125445 4.720079 41 H 7.550462 5.201455 5.516993 13.995898 4.713407 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321436 2.102266 2.148444 12.601794 4.909997 45 H 4.100889 8.246562 9.945874 5.638858 7.038923 46 H 2.460554 6.378752 8.540793 5.654808 5.005806 47 H 5.844778 9.813129 11.704074 3.497258 8.886350 48 H 4.853571 8.320129 10.552557 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805717 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686682 8.310123 6.611292 4.721901 27 C 5.226541 6.042649 7.130993 5.283539 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322478 8.409751 6.556355 5.515669 30 C 7.549008 8.152076 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768527 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630722 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551298 43 H 4.942766 5.336148 7.143737 5.843075 3.495903 44 H 6.458119 4.455892 4.812770 7.234431 7.034438 45 H 6.337649 6.752561 8.532904 6.953678 4.842991 46 H 4.581351 5.543490 6.331371 4.472239 3.732724 47 H 8.292673 8.714798 10.397280 8.667362 6.866172 48 H 7.060263 7.833652 8.699382 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127915 6.923522 4.113617 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566206 4.128953 7.413986 5.155741 4.760372 26 C 9.123563 9.107739 2.503405 10.489832 10.477927 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522873 8.802423 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860079 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539352 3.777871 4.083896 5.555849 4.933736 36 H 3.349693 2.966041 5.334029 4.133216 3.812909 37 H 4.556414 4.597008 4.285214 5.520690 5.550461 38 H 3.973922 2.854279 4.934474 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307300 4.621232 7.160112 3.950651 5.121864 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447493 4.658550 8.147610 5.912386 5.173677 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042702 47 H 11.247788 11.132234 4.647639 12.615165 12.512766 48 H 9.894482 8.925786 4.628870 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240857 0.000000 26 C 8.986531 3.010136 11.079748 1.404559 9.261217 27 C 8.379149 3.777843 9.802797 1.404032 8.284846 28 C 10.111630 4.392845 12.196991 2.426376 10.191836 29 C 9.574002 4.954290 11.044420 2.426678 9.309572 30 C 10.387380 5.210117 12.189878 2.806850 10.221500 31 C 11.661011 6.609103 13.463824 4.230265 11.360632 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433256 5.189380 6.035044 4.135252 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299431 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.679999 3.226883 39 H 4.612226 7.203450 3.373450 7.386033 4.188984 40 H 4.580897 8.529222 2.162871 10.014058 5.866170 41 H 5.566475 9.384011 2.144896 9.807552 5.255284 42 H 1.081392 6.871799 4.810558 8.371954 3.148959 43 H 7.543914 1.080710 9.798239 2.938109 8.440321 44 H 3.132419 8.506093 5.763711 8.848842 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476082 46 H 7.860293 4.051100 8.925170 2.148091 7.682231 47 H 10.907132 5.049339 13.172447 3.409733 11.037114 48 H 10.010302 5.899637 11.225780 3.410383 9.555902 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714615 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391004 33 H 5.746237 5.232931 6.893498 6.470551 7.216640 34 H 6.978748 6.630211 8.243289 7.949884 8.682474 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523697 8.673370 37 H 6.527506 5.375436 7.590391 6.621019 7.638763 38 H 6.927909 5.493322 7.831220 6.589766 7.690648 39 H 8.742519 7.056205 9.650284 8.145991 9.392191 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164991 9.507456 12.113428 10.597359 11.862706 42 H 9.275034 8.864434 10.475330 10.112717 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868454 8.761780 10.700652 9.684687 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873862 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487164 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464485 39 H 10.550664 4.310622 4.500695 4.652960 3.455205 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013254 5.809567 6.567533 6.204943 5.485712 42 H 12.184126 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679565 6.869986 4.781296 5.187250 7.118220 45 H 4.580052 6.829907 5.822409 6.886263 6.743325 46 H 4.593947 5.574520 4.861665 6.218389 3.671028 47 H 2.674325 8.946702 7.719855 9.030246 8.213129 48 H 2.673213 8.048687 7.041218 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116942 4.647605 2.381580 0.000000 40 H 4.947232 6.184766 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718338 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269997 4.180371 43 H 6.856123 5.696425 6.559554 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557407 6.651522 45 H 8.034284 6.818253 7.356715 9.205902 11.167298 46 H 5.409359 4.673334 4.710943 6.088203 9.580725 47 H 9.744485 8.545446 8.813020 10.686978 13.296084 48 H 7.740087 6.971234 6.776925 8.169661 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466321 4.165387 9.284467 0.000000 45 H 11.572421 9.170740 2.215658 10.156768 0.000000 46 H 8.519711 8.394408 4.799358 8.135872 4.297713 47 H 13.148645 11.230419 4.669997 11.550432 2.454574 48 H 10.575238 10.625100 6.335720 9.833295 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883112226 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1197 642. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2816 2623. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000346 -0.000004235 -0.000002065 2 9 -0.000000237 -0.000003044 -0.000002104 3 9 0.000000304 0.000002016 -0.000002574 4 8 0.000000152 0.000001849 0.000000684 5 7 -0.000000242 -0.000001580 0.000003120 6 7 0.000000022 -0.000000266 -0.000001223 7 7 -0.000000175 0.000000160 0.000004390 8 7 -0.000000351 -0.000001626 0.000005097 9 7 0.000000232 0.000003320 0.000002589 10 6 0.000000031 0.000000048 -0.000000297 11 6 0.000000057 -0.000000494 -0.000002396 12 6 -0.000000229 -0.000001877 0.000001311 13 6 0.000000097 0.000000565 -0.000000943 14 6 0.000000299 0.000001503 -0.000003861 15 6 -0.000000073 -0.000001372 -0.000001852 16 6 -0.000000041 -0.000000990 -0.000001784 17 6 0.000000304 0.000002667 -0.000000644 18 6 -0.000000107 -0.000001555 -0.000000845 19 6 0.000000048 -0.000000552 -0.000002360 20 6 0.000000359 0.000003180 -0.000001197 21 6 -0.000000401 -0.000002632 0.000003415 22 6 -0.000000338 -0.000003709 -0.000001202 23 6 0.000000230 0.000001550 -0.000002039 24 6 -0.000000047 -0.000000536 -0.000000083 25 6 -0.000000232 0.000000088 0.000005578 26 6 -0.000000241 -0.000001781 0.000000310 27 6 0.000000140 0.000001730 0.000000229 28 6 -0.000000149 -0.000000815 0.000001127 29 6 0.000000164 0.000002726 0.000000827 30 6 0.000000094 0.000001468 0.000001298 31 6 0.000000293 0.000002534 0.000001957 32 1 -0.000000053 -0.000001766 -0.000003263 33 1 -0.000000280 -0.000002014 0.000001993 34 1 -0.000000366 -0.000003431 0.000000507 35 1 0.000000395 0.000002781 -0.000003034 36 1 0.000000375 0.000002141 -0.000004289 37 1 0.000000310 0.000001077 -0.000005377 38 1 0.000000109 0.000001965 0.000002167 39 1 0.000000400 0.000003915 0.000000011 40 1 -0.000000071 -0.000001822 -0.000003022 41 1 0.000000524 0.000004810 -0.000000958 42 1 -0.000000509 -0.000004092 0.000002603 43 1 -0.000000480 -0.000005063 -0.000001027 44 1 -0.000000131 0.000001253 0.000006827 45 1 -0.000000346 -0.000003523 0.000000118 46 1 0.000000289 0.000002702 -0.000000143 47 1 -0.000000206 -0.000001766 0.000001344 48 1 0.000000424 0.000004490 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006827 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000015 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 20 21 43 Trust test= 0.00D+00 RLast= 7.37D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00294 0.00425 0.00549 Eigenvalues --- 0.00732 0.00981 0.01357 0.01429 0.01529 Eigenvalues --- 0.01571 0.01804 0.01912 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02418 Eigenvalues --- 0.02466 0.02511 0.02853 0.03540 0.04014 Eigenvalues --- 0.04901 0.05004 0.05163 0.05485 0.05629 Eigenvalues --- 0.05678 0.05858 0.06492 0.06785 0.07095 Eigenvalues --- 0.07903 0.08123 0.08404 0.09293 0.12633 Eigenvalues --- 0.14462 0.14661 0.15595 0.15988 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16010 0.16016 Eigenvalues --- 0.16039 0.16057 0.16104 0.16386 0.17244 Eigenvalues --- 0.17663 0.19367 0.19521 0.20299 0.21880 Eigenvalues --- 0.22464 0.22715 0.23249 0.23779 0.23913 Eigenvalues --- 0.24272 0.24333 0.24824 0.24954 0.24972 Eigenvalues --- 0.25078 0.25670 0.25996 0.26581 0.27007 Eigenvalues --- 0.27779 0.29070 0.29415 0.30433 0.31977 Eigenvalues --- 0.32554 0.33037 0.33786 0.34171 0.34464 Eigenvalues --- 0.34525 0.34565 0.34590 0.34986 0.35279 Eigenvalues --- 0.35342 0.35376 0.35420 0.35539 0.35578 Eigenvalues --- 0.35663 0.35834 0.35917 0.36273 0.36671 Eigenvalues --- 0.37145 0.41614 0.41760 0.42192 0.42615 Eigenvalues --- 0.42772 0.43257 0.44794 0.45136 0.45598 Eigenvalues --- 0.46427 0.46677 0.46963 0.47203 0.47463 Eigenvalues --- 0.47834 0.48184 0.48811 0.50593 0.50862 Eigenvalues --- 0.52197 0.53027 0.54931 0.55277 0.59875 Eigenvalues --- 0.62390 0.63199 1.22047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.99961471D-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= 1.32286789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000195 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.924181D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457130 2.590300 2 9 0 -3.561219 -1.044535 1.720198 3 9 0 -6.948468 -0.992500 -1.519588 4 8 0 -0.807965 0.396977 -1.196143 5 7 0 -2.255499 1.996878 0.865947 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029991 2.790303 -0.216730 8 7 0 -3.936930 3.410366 0.845890 9 7 0 8.793499 0.589424 -1.734734 10 6 0 -1.523647 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088579 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857778 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439741 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123074 20 6 0 -4.766594 -0.363461 -2.154539 21 6 0 -3.398356 2.372216 1.469227 22 6 0 2.417464 -1.094120 2.365327 23 6 0 -5.661035 -0.795931 -1.187260 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067698 3.617780 -0.173472 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130930 -0.412519 -0.931877 28 6 0 6.369392 -0.129019 0.707637 29 6 0 5.357838 -0.113193 -1.499510 30 6 0 6.490292 0.031070 -0.682843 31 6 0 7.754767 0.337875 -1.259977 32 1 0 -1.481427 -1.970428 1.006732 33 1 0 -0.386719 1.149852 1.197312 34 1 0 -1.753143 0.369437 2.022096 35 1 0 -0.119315 -1.965824 -1.733875 36 1 0 -1.751780 -2.572784 -1.400849 37 1 0 -0.343379 -3.382355 -0.695411 38 1 0 -1.066911 1.333381 -1.264871 39 1 0 -2.718392 0.168887 -2.525223 40 1 0 -5.976047 -1.367666 0.874753 41 1 0 -5.107009 -0.188739 -3.168410 42 1 0 -3.781571 1.871228 2.347615 43 1 0 3.091540 -1.057679 3.209262 44 1 0 -3.188795 4.403063 -0.906440 45 1 0 5.064399 -0.547703 2.339266 46 1 0 3.252312 -0.524465 -1.557674 47 1 0 7.243064 -0.017191 1.340812 48 1 0 5.449593 0.010663 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428365 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123797 4.943793 7 N 5.806093 4.560957 6.340225 2.860175 1.361090 8 N 6.986250 4.555405 5.835244 4.800086 2.196716 9 N 9.349465 12.932340 15.822715 9.618484 11.437868 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823022 12 C 3.503032 2.909726 6.372644 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988495 4.118120 6.372760 2.817501 5.004255 15 C 1.755828 4.176850 7.841292 2.981200 4.315275 16 C 5.209458 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290646 9.970321 4.343083 5.731333 19 C 6.531899 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114654 2.357844 4.143372 4.582590 21 C 5.763888 3.429824 5.732157 4.209024 1.345714 22 C 1.710461 6.013592 10.140196 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678381 11.131057 5.174412 6.774634 25 C 6.932058 5.056355 6.174714 4.065196 2.089829 26 C 4.688127 8.733159 12.415589 6.487233 7.791364 27 C 4.985196 8.161011 11.110124 5.011767 7.058600 28 C 6.063033 10.023995 13.530393 7.444159 8.884438 29 C 6.297778 9.528037 12.337697 6.194307 8.246859 30 C 6.763945 10.390591 13.503633 7.325430 9.096812 31 C 8.182725 11.783210 14.765582 8.563174 10.367124 32 H 2.792926 2.385758 6.101408 3.303152 4.044567 33 H 3.170873 3.894379 7.418071 2.544188 2.078363 34 H 3.159273 2.315080 6.433491 3.354278 2.058545 35 H 4.442131 4.962468 6.901493 2.519171 5.198592 36 H 4.846536 3.917977 5.432951 3.122847 5.125808 37 H 3.965152 4.653499 7.072332 3.840563 5.918630 38 H 5.098156 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952790 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636792 2.990632 5.760681 4.855303 2.130734 43 H 2.444027 6.817381 11.098110 6.060508 6.588798 44 H 7.884880 6.059228 6.604786 4.669154 3.130835 45 H 4.405428 8.662065 12.625275 6.919263 7.888375 46 H 4.927606 7.578860 10.211583 4.179188 6.524346 47 H 6.756441 10.859645 14.509745 8.451434 9.721350 48 H 7.127399 10.037103 12.483142 6.418972 8.668496 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148818 13.292147 0.000000 10 C 3.259169 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605850 1.545999 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407152 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489881 8.878566 2.539430 16 C 5.548574 4.138375 4.253062 12.993422 2.566595 17 C 5.484094 3.631048 4.467598 12.256569 2.548474 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024722 4.696082 14.280176 3.858789 20 C 6.819273 4.603295 4.892104 13.600013 3.841542 21 C 6.175853 2.211259 1.325280 12.731262 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979876 14.531087 4.325238 24 C 2.452588 6.937158 8.888710 5.399724 5.566855 25 C 6.593357 1.327941 1.355612 12.340846 4.068920 26 C 3.742588 7.995696 9.862389 4.835581 6.806982 27 C 2.837169 6.980433 9.103036 4.836116 5.720667 28 C 4.878959 8.940164 10.898011 3.515342 7.934957 29 C 4.221679 8.040885 10.213182 3.514650 7.021094 30 C 5.078938 8.968046 11.067232 2.592875 8.036575 31 C 6.469144 10.141216 12.270724 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110527 2.718627 4.223437 9.653361 2.161684 34 H 4.064624 3.309015 3.924238 11.197938 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816164 36 H 4.023483 5.499295 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016874 3.494605 38 H 3.847877 2.036847 4.123856 9.899593 1.933668 39 H 5.242335 3.560177 4.832848 11.546660 2.715846 40 H 7.614630 5.835357 5.195038 15.125446 4.720079 41 H 7.550460 5.201456 5.516995 13.995896 4.713406 42 H 6.478840 3.238610 2.155982 13.283109 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321438 2.102266 2.148444 12.601797 4.909997 45 H 4.100889 8.246560 9.945874 5.638858 7.038922 46 H 2.460553 6.378757 8.540797 5.654808 5.005808 47 H 5.844778 9.813129 11.704074 3.497258 8.886350 48 H 4.853571 8.320134 10.552562 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805717 2.441078 4.652641 6.155176 21 C 4.798528 2.532145 3.406080 5.983122 5.409424 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639587 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180257 26 C 6.159967 6.686682 8.310122 6.611292 4.721901 27 C 5.226541 6.042652 7.130993 5.283538 4.131420 28 C 7.355512 7.864165 9.434608 7.671556 5.972226 29 C 6.590226 7.322480 8.409751 6.556354 5.515669 30 C 7.549007 8.152078 9.487564 7.655856 6.312835 31 C 8.920467 9.489958 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741837 39 H 3.743122 3.894108 2.131559 3.592659 4.909101 40 H 5.173258 5.056533 3.427956 5.630722 6.493328 41 H 5.620948 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752560 8.532903 6.953678 4.842991 46 H 4.581351 5.543493 6.331371 4.472237 3.732724 47 H 8.292673 8.714799 10.397280 8.667362 6.866172 48 H 7.060263 7.833655 8.699382 6.854882 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401357 4.127916 6.923523 4.113616 4.742117 22 C 6.648668 7.239594 1.376698 8.009934 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287157 9.147580 25 C 4.566206 4.128955 7.413987 5.155741 4.760373 26 C 9.123564 9.107737 2.503405 10.489832 10.477926 27 C 8.195543 7.622832 2.482200 9.482272 8.981272 28 C 10.335560 10.121415 3.772486 11.691092 11.500313 29 C 9.522873 8.802422 3.759234 10.792268 10.148686 30 C 10.524077 9.993137 4.270644 11.837827 11.359534 31 C 11.873219 11.218163 5.694047 13.171560 12.572852 32 H 2.771976 3.860078 4.307505 4.003368 4.834077 33 H 4.134271 4.467026 3.698080 5.457753 5.719119 34 H 2.952487 4.199793 4.724658 4.237560 5.202144 35 H 4.539352 3.777869 4.083896 5.555848 4.933734 36 H 3.349693 2.966040 5.334028 4.133215 3.812907 37 H 4.556414 4.597006 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166345 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307298 4.621232 7.160114 3.950650 5.121864 43 H 7.561722 8.271441 2.221415 8.914805 9.539527 44 H 5.447492 4.658552 8.147611 5.912385 5.173678 45 H 9.206792 9.460039 2.733649 10.582460 10.810951 46 H 7.468713 6.705639 2.674490 8.703320 8.042700 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894482 8.925784 4.628870 11.104677 10.231614 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713151 8.830172 0.000000 24 C 8.026603 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240859 0.000000 26 C 8.986532 3.010136 11.079747 1.404559 9.261217 27 C 8.379152 3.777843 9.802796 1.404032 8.284850 28 C 10.111631 4.392845 12.196990 2.426376 10.191836 29 C 9.574006 4.954290 11.044419 2.426678 9.309576 30 C 10.387382 5.210117 12.189877 2.806850 10.221503 31 C 11.661014 6.609103 13.463824 4.230265 11.360635 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770198 3.893247 34 H 2.650192 4.433256 5.189381 6.035045 4.135253 35 H 6.311145 4.898834 5.690175 4.866033 6.504187 36 H 5.949922 5.809744 4.299430 6.363400 6.446796 37 H 6.865393 4.714487 5.933714 5.295837 7.529690 38 H 3.740334 5.586767 5.064184 5.680000 3.226884 39 H 4.612227 7.203449 3.373450 7.386031 4.188987 40 H 4.580896 8.529224 2.162871 10.014059 5.866169 41 H 5.566476 9.384010 2.144896 9.807550 5.255286 42 H 1.081392 6.871800 4.810558 8.371956 3.148959 43 H 7.543915 1.080710 9.798239 2.938109 8.440321 44 H 3.132419 8.506093 5.763711 8.848844 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476081 46 H 7.860297 4.051100 8.925170 2.148091 7.682236 47 H 10.907133 5.049339 13.172446 3.409734 11.037114 48 H 10.010306 5.899637 11.225779 3.410383 9.555907 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517055 8.391004 33 H 5.746237 5.232934 6.893499 6.470554 7.216642 34 H 6.978749 6.630213 8.243290 7.949886 8.682476 35 H 6.243822 4.595709 7.172039 5.786741 6.984207 36 H 7.691896 6.284343 8.739058 7.523696 8.673370 37 H 6.527506 5.375434 7.590391 6.621018 7.638762 38 H 6.927909 5.493324 7.831220 6.589768 7.690649 39 H 8.742516 7.056203 9.650282 8.145989 9.392189 40 H 11.160581 10.311508 12.408547 11.647651 12.640892 41 H 11.164989 9.507454 12.113426 10.597356 11.862704 42 H 9.275036 8.864437 10.475331 10.112720 10.866509 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868454 8.761784 10.700652 9.684691 10.623043 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542913 3.312227 0.000000 34 H 10.058496 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286117 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929660 2.487164 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560994 3.493459 3.464485 39 H 10.550661 4.310622 4.500695 4.652960 3.455202 40 H 14.000043 4.536777 6.138609 4.708167 6.439258 41 H 13.013252 5.809567 6.567533 6.204944 5.485710 42 H 12.184129 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188157 5.963969 44 H 11.679568 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822408 6.886263 6.743325 46 H 4.593947 5.574520 4.861669 6.218391 3.671026 47 H 2.674326 8.946702 7.719855 9.030247 8.213129 48 H 2.673213 8.048687 7.041222 8.551434 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647603 2.381579 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479453 6.245564 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269997 4.180369 43 H 6.856123 5.696425 6.559554 8.254943 9.368413 44 H 7.139460 8.291782 3.748842 4.557410 6.651521 45 H 8.034284 6.818254 7.356714 9.205899 11.167300 46 H 5.409357 4.673332 4.710946 6.088201 9.580725 47 H 9.744485 8.545446 8.813019 10.686975 13.296085 48 H 7.740086 6.971232 6.776927 8.169659 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423337 7.520677 0.000000 44 H 5.466324 4.165387 9.284467 0.000000 45 H 11.572419 9.170741 2.215658 10.156766 0.000000 46 H 8.519709 8.394411 4.799358 8.135878 4.297713 47 H 13.148643 11.230421 4.669997 11.550431 2.454574 48 H 10.575235 10.625103 6.335721 9.833300 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882457250 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2329 1755. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 1 cycles NFock= 1 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000325 -0.000004160 -0.000002122 2 9 -0.000000231 -0.000003045 -0.000002144 3 9 0.000000307 0.000002016 -0.000002572 4 8 0.000000172 0.000001892 0.000000711 5 7 -0.000000374 -0.000001536 0.000003033 6 7 -0.000000008 -0.000000241 -0.000001255 7 7 -0.000000108 0.000000224 0.000004387 8 7 -0.000000412 -0.000001711 0.000005167 9 7 0.000000323 0.000003356 0.000002550 10 6 0.000000022 0.000000049 -0.000000313 11 6 0.000000070 -0.000000487 -0.000002386 12 6 -0.000000239 -0.000001915 0.000001298 13 6 0.000000082 0.000000569 -0.000000897 14 6 0.000000295 0.000001495 -0.000003862 15 6 -0.000000158 -0.000001443 -0.000001805 16 6 -0.000000041 -0.000000995 -0.000001761 17 6 0.000000301 0.000002671 -0.000000665 18 6 0.000000004 -0.000001517 -0.000000752 19 6 0.000000050 -0.000000550 -0.000002377 20 6 0.000000336 0.000003178 -0.000001199 21 6 -0.000000356 -0.000002659 0.000003552 22 6 -0.000000345 -0.000003758 -0.000001223 23 6 0.000000223 0.000001544 -0.000002018 24 6 0.000000002 -0.000000519 -0.000000080 25 6 -0.000000109 0.000000039 0.000005487 26 6 -0.000000267 -0.000001786 0.000000269 27 6 0.000000172 0.000001731 0.000000263 28 6 -0.000000163 -0.000000815 0.000001124 29 6 0.000000182 0.000002730 0.000000834 30 6 0.000000162 0.000001496 0.000001261 31 6 0.000000069 0.000002454 0.000002055 32 1 -0.000000055 -0.000001756 -0.000003271 33 1 -0.000000286 -0.000001999 0.000001988 34 1 -0.000000360 -0.000003426 0.000000486 35 1 0.000000394 0.000002780 -0.000003036 36 1 0.000000378 0.000002137 -0.000004292 37 1 0.000000310 0.000001080 -0.000005377 38 1 0.000000120 0.000001946 0.000002183 39 1 0.000000395 0.000003908 0.000000009 40 1 -0.000000067 -0.000001821 -0.000003027 41 1 0.000000523 0.000004812 -0.000000964 42 1 -0.000000508 -0.000004063 0.000002592 43 1 -0.000000481 -0.000005069 -0.000001047 44 1 -0.000000140 0.000001263 0.000006812 45 1 -0.000000347 -0.000003529 0.000000103 46 1 0.000000284 0.000002705 -0.000000149 47 1 -0.000000215 -0.000001769 0.000001336 48 1 0.000000421 0.000004492 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006812 RMS 0.000002061 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 0.000000020 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 20 21 44 Trust test= 0.00D+00 RLast= 5.38D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00289 0.00423 0.00549 Eigenvalues --- 0.00732 0.00982 0.01359 0.01428 0.01530 Eigenvalues --- 0.01572 0.01804 0.01912 0.02030 0.02042 Eigenvalues --- 0.02104 0.02118 0.02128 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02417 Eigenvalues --- 0.02466 0.02515 0.02857 0.03546 0.04013 Eigenvalues --- 0.04905 0.05007 0.05168 0.05485 0.05629 Eigenvalues --- 0.05678 0.05857 0.06494 0.06787 0.07094 Eigenvalues --- 0.07898 0.08125 0.08408 0.09291 0.12634 Eigenvalues --- 0.14461 0.14621 0.15598 0.15989 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16010 0.16018 Eigenvalues --- 0.16033 0.16052 0.16105 0.16386 0.17243 Eigenvalues --- 0.17675 0.19375 0.19506 0.20310 0.21878 Eigenvalues --- 0.22464 0.22719 0.23251 0.23776 0.23909 Eigenvalues --- 0.24274 0.24333 0.24821 0.24955 0.24971 Eigenvalues --- 0.25079 0.25675 0.25992 0.26602 0.26984 Eigenvalues --- 0.27776 0.29093 0.29429 0.30448 0.31930 Eigenvalues --- 0.32515 0.33010 0.33789 0.34182 0.34464 Eigenvalues --- 0.34525 0.34564 0.34596 0.34988 0.35283 Eigenvalues --- 0.35345 0.35376 0.35420 0.35539 0.35579 Eigenvalues --- 0.35662 0.35840 0.35919 0.36264 0.36670 Eigenvalues --- 0.37148 0.41664 0.41752 0.42194 0.42563 Eigenvalues --- 0.42734 0.43258 0.44770 0.45135 0.45581 Eigenvalues --- 0.46350 0.46674 0.46960 0.47190 0.47473 Eigenvalues --- 0.47843 0.48191 0.48813 0.50694 0.50842 Eigenvalues --- 0.52198 0.53031 0.54985 0.55268 0.59893 Eigenvalues --- 0.62414 0.63218 1.22120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-3.05929350D-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= 1.33340771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 -0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 -0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89786 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 -0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A58 2.10415 -0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A71 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A72 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A73 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A74 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A75 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A79 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A80 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A81 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09707 0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A84 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00798 D2 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 -0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 -0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 0.00000 0.00000 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0.00000 0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.712689D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561216 -1.044534 1.720199 3 9 0 -6.948471 -0.992501 -1.519581 4 8 0 -0.807966 0.396974 -1.196147 5 7 0 -2.255496 1.996879 0.865942 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029990 2.790301 -0.216737 8 7 0 -3.936927 3.410368 0.845885 9 7 0 8.793499 0.589430 -1.734730 10 6 0 -1.523647 -0.146203 -0.106729 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426838 0.829496 1.088575 13 6 0 -2.985993 -0.386919 -0.484876 14 6 0 -0.759859 -2.411121 -0.971222 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939266 -0.822876 0.435771 17 6 0 -3.439744 -0.164644 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123079 20 6 0 -4.766598 -0.363463 -2.154535 21 6 0 -3.398351 2.372220 1.469223 22 6 0 2.417463 -1.094122 2.365327 23 6 0 -5.661037 -0.795932 -1.187255 24 6 0 3.997932 -0.576518 0.456189 25 6 0 -3.067697 3.617780 -0.173480 26 6 0 5.138162 -0.428342 1.262853 27 6 0 4.130928 -0.412506 -0.931874 28 6 0 6.369393 -0.129030 0.707638 29 6 0 5.357836 -0.113179 -1.499507 30 6 0 6.490291 0.031072 -0.682840 31 6 0 7.754767 0.337879 -1.259974 32 1 0 -1.481428 -1.970427 1.006732 33 1 0 -0.386717 1.149852 1.197306 34 1 0 -1.753141 0.369439 2.022093 35 1 0 -0.119315 -1.965827 -1.733875 36 1 0 -1.751780 -2.572786 -1.400849 37 1 0 -0.343380 -3.382357 -0.695409 38 1 0 -1.066912 1.333378 -1.264876 39 1 0 -2.718396 0.168884 -2.525224 40 1 0 -5.976045 -1.367665 0.874758 41 1 0 -5.107014 -0.188742 -3.168406 42 1 0 -3.781565 1.871235 2.347614 43 1 0 3.091539 -1.057681 3.209263 44 1 0 -3.188795 4.403061 -0.906449 45 1 0 5.064402 -0.547725 2.339265 46 1 0 3.252308 -0.524444 -1.557671 47 1 0 7.243067 -0.017210 1.340813 48 1 0 5.449589 0.010687 -2.573431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428361 0.000000 3 F 8.749037 4.687471 0.000000 4 O 4.498565 4.261854 6.304050 0.000000 5 N 4.899378 3.418311 6.054017 2.984501 0.000000 6 N 2.573581 5.381995 8.719534 3.123798 4.943791 7 N 5.806095 4.560958 6.340225 2.860175 1.361090 8 N 6.986251 4.555408 5.835245 4.800086 2.196716 9 N 9.349465 12.932337 15.822718 9.618484 11.437862 10 C 3.770001 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124516 6.377626 2.386770 3.823022 12 C 3.503034 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372762 2.817500 5.004255 15 C 1.755828 4.176847 7.841292 2.981201 4.315274 16 C 5.209455 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290643 9.970322 4.343085 5.731332 19 C 6.531897 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143373 4.582589 21 C 5.763888 3.429828 5.732159 4.209024 1.345714 22 C 1.710460 6.013589 10.140195 5.030990 5.799913 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678377 11.131058 5.174414 6.774632 25 C 6.932060 5.056357 6.174714 4.065196 2.089829 26 C 4.688126 8.733157 12.415591 6.487238 7.791368 27 C 4.985196 8.161007 11.110125 5.011764 7.058590 28 C 6.063033 10.023993 13.530395 7.444164 8.884440 29 C 6.297778 9.528033 12.337698 6.194304 8.246849 30 C 6.763945 10.390588 13.503635 7.325430 9.096808 31 C 8.182724 11.783207 14.765585 8.563175 10.367119 32 H 2.792925 2.385756 6.101406 3.303152 4.044567 33 H 3.170875 3.894379 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962469 6.901497 2.519171 5.198592 36 H 4.846535 3.917978 5.432954 3.122845 5.125808 37 H 3.965150 4.653498 7.072333 3.840562 5.918630 38 H 5.098159 4.559243 6.329876 0.973975 2.528508 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952786 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636791 2.990638 5.760683 4.855304 2.130734 43 H 2.444027 6.817377 11.098108 6.060511 6.588799 44 H 7.884882 6.059230 6.604785 4.669154 3.130835 45 H 4.405428 8.662064 12.625278 6.919271 7.888384 46 H 4.927606 7.578855 10.211583 4.179180 6.524330 47 H 6.756441 10.859643 14.509748 8.451440 9.721356 48 H 7.127399 10.037099 12.483144 6.418966 8.668482 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148814 13.292140 0.000000 10 C 3.259168 2.981869 4.402340 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659952 2.431540 3.608372 10.605845 1.545998 13 C 4.680331 3.328748 4.134560 11.885782 1.529509 14 C 2.976474 5.407150 6.876437 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548573 4.138375 4.253065 12.993421 2.566595 17 C 5.484095 3.631047 4.467598 12.256572 2.548475 18 C 1.377935 6.116901 7.904879 6.863498 4.428014 19 C 6.872886 5.024722 4.696084 14.280176 3.858789 20 C 6.819275 4.603293 4.892104 13.600017 3.841542 21 C 6.175850 2.211259 1.325280 12.731255 3.512919 22 C 2.318807 6.444815 7.935830 7.765220 4.747837 23 C 7.395685 5.194947 4.979877 14.531089 4.325238 24 C 2.452588 6.937157 8.888707 5.399724 5.566856 25 C 6.593355 1.327941 1.355612 12.340841 4.068920 26 C 3.742588 7.995702 9.862393 4.835581 6.806985 27 C 2.837169 6.980423 9.103025 4.836116 5.720664 28 C 4.878959 8.940168 10.898013 3.515342 7.934959 29 C 4.221679 8.040875 10.213171 3.514650 7.021091 30 C 5.078938 8.968043 11.067227 2.592875 8.036574 31 C 6.469144 10.141212 12.270718 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110524 2.718628 4.223437 9.653355 2.161684 34 H 4.064621 3.309015 3.924237 11.197934 2.202371 35 H 2.751560 5.345385 7.080452 9.271870 2.816165 36 H 4.023484 5.499293 6.754318 11.014263 2.759547 37 H 3.183876 6.416813 7.837747 10.016877 3.494605 38 H 3.847877 2.036846 4.123856 9.899592 1.933668 39 H 5.242337 3.560174 4.832847 11.546664 2.715847 40 H 7.614629 5.835358 5.195040 15.125445 4.720079 41 H 7.550463 5.201454 5.516995 13.995901 4.713407 42 H 6.478837 3.238610 2.155982 13.283102 3.897699 43 H 3.361847 7.264606 8.657271 7.724531 5.755565 44 H 7.321436 2.102266 2.148445 12.601793 4.909997 45 H 4.100889 8.246573 9.945884 5.638858 7.038927 46 H 2.460553 6.378739 8.540780 5.654808 5.005801 47 H 5.844778 9.813137 11.704081 3.497258 8.886354 48 H 4.853571 8.320118 10.552546 3.495725 7.398327 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899791 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502622 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463752 5.896516 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798529 2.532145 3.406081 5.983124 5.409423 22 C 3.907416 4.484312 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164983 6.527977 24 C 4.932263 5.639585 7.049594 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686684 8.310125 6.611290 4.721901 27 C 5.226541 6.042644 7.130991 5.283542 4.131420 28 C 7.355512 7.864166 9.434610 7.671555 5.972226 29 C 6.590226 7.322472 8.409750 6.556357 5.515669 30 C 7.549008 8.152075 9.487564 7.655858 6.312835 31 C 8.920467 9.489954 10.793055 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894287 4.204529 3.054399 35 H 2.161875 4.182065 3.502970 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741838 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493326 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941146 2.866207 3.708800 6.203544 5.551298 43 H 4.942765 5.336149 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234431 7.034439 45 H 6.337649 6.752567 8.532907 6.953675 4.842991 46 H 4.581351 5.543481 6.331367 4.472244 3.732724 47 H 8.292673 8.714803 10.397283 8.667361 6.866172 48 H 7.060263 7.833644 8.699379 6.854887 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125542 2.427335 0.000000 21 C 3.401360 4.127916 6.923521 4.113618 4.742118 22 C 6.648666 7.239595 1.376698 8.009932 8.519023 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779466 1.463898 9.287156 9.147582 25 C 4.566207 4.128953 7.413987 5.155742 4.760372 26 C 9.123564 9.107741 2.503404 10.489832 10.477930 27 C 8.195541 7.622832 2.482200 9.482271 8.981273 28 C 10.335560 10.121419 3.772486 11.691092 11.500317 29 C 9.522871 8.802423 3.759234 10.792267 10.148688 30 C 10.524076 9.993139 4.270643 11.837827 11.359538 31 C 11.873218 11.218165 5.694047 13.171560 12.572855 32 H 2.771974 3.860078 4.307505 4.003366 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724655 4.237559 5.202143 35 H 4.539354 3.777872 4.083896 5.555851 4.933738 36 H 3.349695 2.966041 5.334029 4.133217 3.812909 37 H 4.556414 4.597008 4.285214 5.520690 5.550462 38 H 3.973921 2.854278 4.934476 5.021097 4.166346 39 H 3.352850 1.084765 6.559270 3.870424 2.148473 40 H 2.153596 3.868395 8.680026 1.082753 3.412888 41 H 3.841335 2.165398 8.883675 3.402173 1.083672 42 H 3.307302 4.621234 7.160111 3.950654 5.121867 43 H 7.561720 8.271442 2.221414 8.914803 9.539527 44 H 5.447493 4.658550 8.147611 5.912386 5.173676 45 H 9.206793 9.460044 2.733649 10.582461 10.810956 46 H 7.468709 6.705637 2.674490 8.703318 8.042700 47 H 11.247789 11.132238 4.647639 12.615166 12.512769 48 H 9.894479 8.925784 4.628870 11.104675 10.231614 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713153 8.830171 0.000000 24 C 8.026600 2.531918 9.800242 0.000000 25 C 2.087876 7.663846 5.218621 8.240857 0.000000 26 C 8.986534 3.010135 11.079749 1.404559 9.261223 27 C 8.379142 3.777843 9.802796 1.404032 8.284839 28 C 10.111632 4.392845 12.196993 2.426376 10.191841 29 C 9.573995 4.954290 11.044420 2.426678 9.309565 30 C 10.387377 5.210117 12.189879 2.806850 10.221499 31 C 11.661008 6.609103 13.463826 4.230265 11.360631 32 H 4.769390 4.220787 4.864376 5.680622 5.927665 33 H 3.261604 3.776654 6.106608 4.770195 3.893247 34 H 2.650191 4.433256 5.189380 6.035042 4.135252 35 H 6.311146 4.898833 5.690179 4.866033 6.504187 36 H 5.949924 5.809744 4.299432 6.363401 6.446796 37 H 6.865394 4.714486 5.933715 5.295838 7.529689 38 H 3.740335 5.586770 5.064185 5.680001 3.226884 39 H 4.612227 7.203452 3.373450 7.386035 4.188985 40 H 4.580899 8.529221 2.162871 10.014057 5.866171 41 H 5.566477 9.384012 2.144896 9.807554 5.255284 42 H 1.081392 6.871798 4.810561 8.371952 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440324 44 H 3.132419 8.506095 5.763711 8.848843 1.081007 45 H 8.994512 2.702872 11.293051 2.164293 9.476093 46 H 7.860281 4.051100 8.925169 2.148091 7.682217 47 H 10.907138 5.049339 13.172450 3.409733 11.037123 48 H 10.010291 5.899637 11.225779 3.410383 9.555890 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069423 7.517056 8.391004 33 H 5.746240 5.232924 6.893500 6.470544 7.216638 34 H 6.978750 6.630205 8.243290 7.949879 8.682472 35 H 6.243820 4.595713 7.172039 5.786744 6.984209 36 H 7.691895 6.284346 8.739058 7.523698 8.673371 37 H 6.527503 5.375441 7.590389 6.621024 7.638764 38 H 6.927915 5.493318 7.831225 6.589762 7.690649 39 H 8.742522 7.056204 9.650288 8.145991 9.392193 40 H 11.160580 10.311506 12.408546 11.647649 12.640891 41 H 11.164994 9.507456 12.113432 10.597359 11.862709 42 H 9.275036 8.864427 10.475330 10.112710 10.866503 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868461 8.761773 10.700658 9.684680 10.623040 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542908 3.312228 0.000000 34 H 10.058492 2.565105 1.776635 0.000000 35 H 8.217834 3.060441 4.286115 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464484 39 H 10.550666 4.310621 4.500695 4.652960 3.455206 40 H 14.000042 4.536775 6.138609 4.708167 6.439259 41 H 13.013257 5.809566 6.567533 6.204943 5.485714 42 H 12.184122 4.674074 3.656309 2.544772 6.692808 43 H 6.608128 5.157157 4.584696 5.188156 5.963968 44 H 11.679564 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829906 5.822417 6.886268 6.743323 46 H 4.593947 5.574521 4.861653 6.218380 3.671032 47 H 2.674325 8.946702 7.719860 9.030249 8.213128 48 H 2.673213 8.048688 7.041209 8.551424 5.968597 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947234 6.184766 5.997772 4.953095 0.000000 41 H 4.479455 6.245567 4.718337 2.499416 4.300262 42 H 6.157949 6.977201 4.550684 5.269998 4.180374 43 H 6.856123 5.696424 6.559557 8.254946 9.368409 44 H 7.139459 8.291782 3.748841 4.557407 6.651522 45 H 8.034281 6.818247 7.356724 9.205907 11.167299 46 H 5.409362 4.673343 4.710933 6.088199 9.580723 47 H 9.744483 8.545442 8.813027 10.686983 13.296084 48 H 7.740090 6.971241 6.776917 8.169659 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423339 7.520675 0.000000 44 H 5.466321 4.165387 9.284470 0.000000 45 H 11.572425 9.170746 2.215658 10.156781 0.000000 46 H 8.519709 8.394398 4.799358 8.135859 4.297713 47 H 13.148650 11.230423 4.669997 11.550442 2.454574 48 H 10.575237 10.625090 6.335721 9.833282 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594233 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 3101.9882762230 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2272 2048. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000358 -0.000004243 -0.000002026 2 9 -0.000000235 -0.000003049 -0.000002083 3 9 0.000000309 0.000002016 -0.000002568 4 8 0.000000164 0.000001852 0.000000688 5 7 -0.000000201 -0.000001634 0.000003128 6 7 0.000000024 -0.000000267 -0.000001209 7 7 -0.000000164 0.000000188 0.000004375 8 7 -0.000000326 -0.000001629 0.000005074 9 7 0.000000184 0.000003307 0.000002609 10 6 0.000000018 0.000000049 -0.000000300 11 6 0.000000032 -0.000000494 -0.000002400 12 6 -0.000000227 -0.000001901 0.000001311 13 6 0.000000098 0.000000579 -0.000000957 14 6 0.000000301 0.000001495 -0.000003866 15 6 -0.000000004 -0.000001361 -0.000001887 16 6 -0.000000041 -0.000000985 -0.000001796 17 6 0.000000281 0.000002663 -0.000000656 18 6 -0.000000177 -0.000001568 -0.000000878 19 6 0.000000031 -0.000000555 -0.000002360 20 6 0.000000381 0.000003181 -0.000001186 21 6 -0.000000444 -0.000002571 0.000003402 22 6 -0.000000339 -0.000003709 -0.000001199 23 6 0.000000227 0.000001554 -0.000002055 24 6 -0.000000082 -0.000000535 -0.000000107 25 6 -0.000000274 0.000000085 0.000005604 26 6 -0.000000189 -0.000001779 0.000000342 27 6 0.000000159 0.000001742 0.000000181 28 6 -0.000000116 -0.000000800 0.000001068 29 6 0.000000191 0.000002728 0.000000860 30 6 0.000000048 0.000001456 0.000001320 31 6 0.000000330 0.000002544 0.000001946 32 1 -0.000000059 -0.000001759 -0.000003258 33 1 -0.000000269 -0.000002011 0.000001990 34 1 -0.000000362 -0.000003430 0.000000511 35 1 0.000000397 0.000002783 -0.000003034 36 1 0.000000378 0.000002143 -0.000004286 37 1 0.000000309 0.000001078 -0.000005376 38 1 0.000000106 0.000001967 0.000002173 39 1 0.000000401 0.000003915 0.000000017 40 1 -0.000000072 -0.000001823 -0.000003018 41 1 0.000000522 0.000004809 -0.000000961 42 1 -0.000000503 -0.000004105 0.000002602 43 1 -0.000000471 -0.000005062 -0.000001014 44 1 -0.000000127 0.000001237 0.000006841 45 1 -0.000000351 -0.000003519 0.000000133 46 1 0.000000292 0.000002698 -0.000000134 47 1 -0.000000218 -0.000001767 0.000001345 48 1 0.000000422 0.000004486 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006841 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 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 20 21 45 Trust test= 0.00D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00294 0.00425 0.00548 Eigenvalues --- 0.00734 0.00981 0.01357 0.01430 0.01528 Eigenvalues --- 0.01572 0.01804 0.01912 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02417 Eigenvalues --- 0.02466 0.02509 0.02854 0.03564 0.04014 Eigenvalues --- 0.04904 0.05007 0.05165 0.05486 0.05629 Eigenvalues --- 0.05678 0.05857 0.06495 0.06792 0.07097 Eigenvalues --- 0.07905 0.08129 0.08403 0.09293 0.12641 Eigenvalues --- 0.14448 0.14640 0.15579 0.15988 0.15998 Eigenvalues --- 0.16000 0.16003 0.16007 0.16009 0.16020 Eigenvalues --- 0.16029 0.16050 0.16105 0.16388 0.17248 Eigenvalues --- 0.17661 0.19354 0.19491 0.20322 0.21881 Eigenvalues --- 0.22464 0.22721 0.23252 0.23777 0.23907 Eigenvalues --- 0.24269 0.24332 0.24815 0.24955 0.24971 Eigenvalues --- 0.25079 0.25675 0.26002 0.26602 0.26986 Eigenvalues --- 0.27775 0.29102 0.29424 0.30448 0.31948 Eigenvalues --- 0.32550 0.33032 0.33795 0.34188 0.34466 Eigenvalues --- 0.34525 0.34566 0.34596 0.34993 0.35282 Eigenvalues --- 0.35346 0.35375 0.35421 0.35539 0.35579 Eigenvalues --- 0.35662 0.35842 0.35918 0.36272 0.36665 Eigenvalues --- 0.37168 0.41637 0.41749 0.42202 0.42511 Eigenvalues --- 0.42774 0.43272 0.44769 0.45134 0.45655 Eigenvalues --- 0.46399 0.46676 0.46957 0.47197 0.47477 Eigenvalues --- 0.47841 0.48183 0.48833 0.50701 0.50851 Eigenvalues --- 0.52204 0.53033 0.54987 0.55289 0.59913 Eigenvalues --- 0.62407 0.63279 1.22129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.70970630D-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= 1.31817431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000758 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 -0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 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0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 -0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.469492D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561218 -1.044533 1.720198 3 9 0 -6.948469 -0.992499 -1.519587 4 8 0 -0.807965 0.396977 -1.196143 5 7 0 -2.255498 1.996877 0.865947 6 7 0 1.600500 -1.023720 0.196345 7 7 0 -2.029991 2.790303 -0.216730 8 7 0 -3.936930 3.410365 0.845890 9 7 0 8.793499 0.589425 -1.734733 10 6 0 -1.523646 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426838 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759860 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822875 0.435769 17 6 0 -3.439741 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033543 0.123075 20 6 0 -4.766595 -0.363461 -2.154538 21 6 0 -3.398355 2.372215 1.469227 22 6 0 2.417463 -1.094121 2.365326 23 6 0 -5.661035 -0.795930 -1.187260 24 6 0 3.997932 -0.576518 0.456187 25 6 0 -3.067698 3.617780 -0.173472 26 6 0 5.138159 -0.428329 1.262852 27 6 0 4.130931 -0.412520 -0.931877 28 6 0 6.369391 -0.129017 0.707638 29 6 0 5.357838 -0.113195 -1.499510 30 6 0 6.490291 0.031070 -0.682842 31 6 0 7.754767 0.337876 -1.259977 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149852 1.197310 34 1 0 -1.753141 0.369436 2.022096 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751781 -2.572784 -1.400850 37 1 0 -0.343380 -3.382355 -0.695412 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718392 0.168886 -2.525224 40 1 0 -5.976047 -1.367664 0.874754 41 1 0 -5.107010 -0.188739 -3.168409 42 1 0 -3.781570 1.871227 2.347616 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188796 4.403063 -0.906440 45 1 0 5.064398 -0.547699 2.339266 46 1 0 3.252313 -0.524468 -1.557674 47 1 0 7.243062 -0.017188 1.340813 48 1 0 5.449593 0.010661 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418308 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123797 4.943793 7 N 5.806093 4.560955 6.340225 2.860176 1.361090 8 N 6.986249 4.555402 5.835243 4.800086 2.196716 9 N 9.349465 12.932340 15.822715 9.618484 11.437866 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372644 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835634 14 C 3.988494 4.118121 6.372760 2.817501 5.004255 15 C 1.755828 4.176850 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312270 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290645 9.970321 4.343083 5.731332 19 C 6.531899 2.340440 2.347469 4.869726 4.339876 20 C 7.366536 4.114654 2.357844 4.143372 4.582590 21 C 5.763887 3.429822 5.732157 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799911 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174412 6.774633 25 C 6.932058 5.056353 6.174712 4.065197 2.089829 26 C 4.688126 8.733158 12.415588 6.487233 7.791362 27 C 4.985196 8.161011 11.110125 5.011768 7.058600 28 C 6.063033 10.023994 13.530392 7.444159 8.884436 29 C 6.297778 9.528037 12.337697 6.194307 8.246859 30 C 6.763945 10.390591 13.503633 7.325430 9.096811 31 C 8.182725 11.783209 14.765583 8.563174 10.367123 32 H 2.792925 2.385759 6.101407 3.303152 4.044566 33 H 3.170873 3.894379 7.418071 2.544187 2.078363 34 H 3.159271 2.315080 6.433492 3.354278 2.058545 35 H 4.442130 4.962469 6.901494 2.519171 5.198592 36 H 4.846536 3.917979 5.432952 3.122847 5.125808 37 H 3.965152 4.653501 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528509 39 H 6.396866 4.495147 4.500408 2.338420 3.880188 40 H 6.952789 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402228 42 H 5.636790 2.990630 5.760680 4.855303 2.130734 43 H 2.444027 6.817380 11.098109 6.060508 6.588797 44 H 7.884880 6.059226 6.604784 4.669155 3.130835 45 H 4.405428 8.662063 12.625274 6.919262 7.888372 46 H 4.927606 7.578860 10.211584 4.179189 6.524347 47 H 6.756441 10.859643 14.509744 8.451434 9.721348 48 H 7.127399 10.037104 12.483144 6.418973 8.668497 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148817 13.292146 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835956 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680330 3.328749 4.134558 11.885782 1.529509 14 C 2.976473 5.407152 6.876435 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138374 4.253060 12.993421 2.566595 17 C 5.484094 3.631048 4.467598 12.256570 2.548474 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024720 4.696080 14.280176 3.858789 20 C 6.819273 4.603295 4.892103 13.600014 3.841542 21 C 6.175852 2.211259 1.325280 12.731261 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979875 14.531087 4.325238 24 C 2.452588 6.937158 8.888709 5.399724 5.566855 25 C 6.593357 1.327941 1.355612 12.340846 4.068920 26 C 3.742588 7.995694 9.862387 4.835582 6.806982 27 C 2.837169 6.980434 9.103037 4.836116 5.720667 28 C 4.878959 8.940162 10.898009 3.515343 7.934956 29 C 4.221679 8.040886 10.213182 3.514651 7.021094 30 C 5.078938 8.968045 11.067231 2.592875 8.036575 31 C 6.469144 10.141215 12.270723 1.169459 9.362332 32 H 3.324343 4.945941 5.916780 10.938126 2.137609 33 H 3.110527 2.718627 4.223437 9.653359 2.161683 34 H 4.064622 3.309015 3.924238 11.197936 2.202371 35 H 2.751559 5.345387 7.080451 9.271869 2.816165 36 H 4.023483 5.499295 6.754316 11.014262 2.759547 37 H 3.183875 6.416814 7.837746 10.016875 3.494605 38 H 3.847877 2.036847 4.123856 9.899593 1.933668 39 H 5.242335 3.560177 4.832849 11.546660 2.715846 40 H 7.614630 5.835356 5.195035 15.125446 4.720079 41 H 7.550460 5.201456 5.516996 13.995897 4.713406 42 H 6.478839 3.238610 2.155982 13.283107 3.897697 43 H 3.361847 7.264603 8.657270 7.724531 5.755564 44 H 7.321438 2.102266 2.148445 12.601798 4.909997 45 H 4.100889 8.246558 9.945871 5.638858 7.038921 46 H 2.460554 6.378759 8.540799 5.654808 5.005808 47 H 5.844778 9.813127 11.704072 3.497258 8.886349 48 H 4.853571 8.320135 10.552563 3.495725 7.398333 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805717 2.441078 4.652641 6.155175 21 C 4.798527 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149888 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164981 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686680 8.310121 6.611292 4.721901 27 C 5.226541 6.042651 7.130993 5.283538 4.131420 28 C 7.355512 7.864163 9.434607 7.671557 5.972226 29 C 6.590226 7.322479 8.409752 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920468 9.489957 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692710 3.768527 3.741838 39 H 3.743121 3.894108 2.131559 3.592659 4.909101 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718602 3.426271 5.353907 7.006903 42 H 4.941143 2.866207 3.708796 6.203541 5.551298 43 H 4.942765 5.336147 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752557 8.532902 6.953679 4.842991 46 H 4.581351 5.543494 6.331372 4.472237 3.732724 47 H 8.292673 8.714796 10.397279 8.667363 6.866172 48 H 7.060263 7.833654 8.699383 6.854882 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125540 2.427335 0.000000 21 C 3.401356 4.127916 6.923522 4.113614 4.742117 22 C 6.648668 7.239593 1.376698 8.009933 8.519021 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287156 9.147580 25 C 4.566204 4.128955 7.413987 5.155739 4.760373 26 C 9.123563 9.107737 2.503404 10.489831 10.477925 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121415 3.772486 11.691091 11.500313 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993137 4.270643 11.837827 11.359535 31 C 11.873219 11.218163 5.694047 13.171560 12.572852 32 H 2.771976 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724656 4.237561 5.202145 35 H 4.539353 3.777869 4.083896 5.555849 4.933734 36 H 3.349694 2.966039 5.334029 4.133216 3.812907 37 H 4.556414 4.597006 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166345 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307296 4.621232 7.160112 3.950648 5.121864 43 H 7.561721 8.271440 2.221415 8.914804 9.539526 44 H 5.447490 4.658551 8.147611 5.912383 5.173678 45 H 9.206791 9.460038 2.733649 10.582459 10.810950 46 H 7.468714 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132232 4.647639 12.615164 12.512763 48 H 9.894483 8.925785 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026602 2.531918 9.800240 0.000000 25 C 2.087876 7.663844 5.218620 8.240858 0.000000 26 C 8.986529 3.010136 11.079746 1.404559 9.261216 27 C 8.379152 3.777843 9.802796 1.404032 8.284851 28 C 10.111629 4.392845 12.196990 2.426376 10.191835 29 C 9.574005 4.954290 11.044420 2.426678 9.309577 30 C 10.387381 5.210117 12.189877 2.806850 10.221503 31 C 11.661013 6.609103 13.463824 4.230265 11.360635 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770196 3.893247 34 H 2.650192 4.433254 5.189381 6.035043 4.135253 35 H 6.311145 4.898834 5.690176 4.866033 6.504188 36 H 5.949922 5.809744 4.299430 6.363401 6.446796 37 H 6.865392 4.714487 5.933714 5.295838 7.529689 38 H 3.740335 5.586767 5.064184 5.680000 3.226885 39 H 4.612228 7.203449 3.373450 7.386031 4.188988 40 H 4.580894 8.529223 2.162871 10.014059 5.866167 41 H 5.566477 9.384010 2.144896 9.807550 5.255286 42 H 1.081392 6.871798 4.810557 8.371954 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848844 1.081007 45 H 8.994501 2.702872 11.293047 2.164293 9.476078 46 H 7.860298 4.051100 8.925171 2.148091 7.682238 47 H 10.907130 5.049339 13.172446 3.409734 11.037112 48 H 10.010307 5.899637 11.225780 3.410383 9.555909 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517055 8.391005 33 H 5.746235 5.232933 6.893496 6.470553 7.216640 34 H 6.978746 6.630211 8.243287 7.949885 8.682474 35 H 6.243822 4.595710 7.172040 5.786741 6.984208 36 H 7.691897 6.284343 8.739059 7.523696 8.673370 37 H 6.527507 5.375434 7.590392 6.621018 7.638763 38 H 6.927908 5.493324 7.831219 6.589768 7.690649 39 H 8.742516 7.056203 9.650282 8.145990 9.392189 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164989 9.507455 12.113426 10.597357 11.862704 42 H 9.275033 8.864436 10.475329 10.112719 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868452 8.761785 10.700651 9.684693 10.623043 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487164 4.911738 4.842335 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464485 39 H 10.550662 4.310621 4.500695 4.652961 3.455202 40 H 14.000042 4.536777 6.138609 4.708168 6.439259 41 H 13.013253 5.809566 6.567533 6.204945 5.485710 42 H 12.184127 4.674071 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188155 5.963969 44 H 11.679568 6.869986 4.781296 5.187250 7.118222 45 H 4.580052 6.829907 5.822405 6.886259 6.743326 46 H 4.593948 5.574520 4.861669 6.218391 3.671026 47 H 2.674326 8.946702 7.719852 9.030243 8.213130 48 H 2.673213 8.048687 7.041222 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116939 4.647603 2.381579 0.000000 40 H 4.947233 6.184767 5.997770 4.953095 0.000000 41 H 4.479453 6.245564 4.718336 2.499416 4.300262 42 H 6.157944 6.977198 4.550683 5.269998 4.180367 43 H 6.856123 5.696425 6.559555 8.254943 9.368412 44 H 7.139460 8.291783 3.748842 4.557410 6.651518 45 H 8.034285 6.818255 7.356713 9.205899 11.167298 46 H 5.409357 4.673331 4.710948 6.088202 9.580726 47 H 9.744485 8.545448 8.813018 10.686975 13.296084 48 H 7.740086 6.971232 6.776928 8.169660 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423337 7.520675 0.000000 44 H 5.466324 4.165387 9.284467 0.000000 45 H 11.572419 9.170737 2.215659 10.156764 0.000000 46 H 8.519710 8.394412 4.799358 8.135880 4.297713 47 H 13.148643 11.230417 4.669997 11.550430 2.454574 48 H 10.575237 10.625103 6.335721 9.833302 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594234 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 3101.9883319384 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3369 3155. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3616 2977. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000347 -0.000004170 -0.000002070 2 9 -0.000000221 -0.000003059 -0.000002095 3 9 0.000000285 0.000002011 -0.000002572 4 8 0.000000170 0.000001878 0.000000703 5 7 -0.000000285 -0.000001556 0.000002998 6 7 0.000000012 -0.000000244 -0.000001221 7 7 -0.000000143 0.000000213 0.000004429 8 7 -0.000000379 -0.000001632 0.000005050 9 7 0.000000206 0.000003324 0.000002601 10 6 -0.000000002 0.000000043 -0.000000293 11 6 0.000000036 -0.000000498 -0.000002413 12 6 -0.000000266 -0.000001865 0.000001289 13 6 0.000000079 0.000000569 -0.000000953 14 6 0.000000288 0.000001499 -0.000003866 15 6 -0.000000075 -0.000001410 -0.000001864 16 6 -0.000000014 -0.000000983 -0.000001825 17 6 0.000000294 0.000002660 -0.000000631 18 6 -0.000000153 -0.000001533 -0.000000804 19 6 0.000000020 -0.000000558 -0.000002364 20 6 0.000000370 0.000003182 -0.000001183 21 6 -0.000000348 -0.000002681 0.000003547 22 6 -0.000000314 -0.000003757 -0.000001183 23 6 0.000000250 0.000001559 -0.000002045 24 6 -0.000000054 -0.000000533 -0.000000098 25 6 -0.000000162 0.000000030 0.000005554 26 6 -0.000000140 -0.000001757 0.000000347 27 6 0.000000179 0.000001733 0.000000147 28 6 -0.000000097 -0.000000776 0.000000924 29 6 0.000000325 0.000002741 0.000000930 30 6 0.000000096 0.000001479 0.000001309 31 6 0.000000134 0.000002474 0.000002028 32 1 -0.000000058 -0.000001763 -0.000003266 33 1 -0.000000285 -0.000002000 0.000001992 34 1 -0.000000364 -0.000003429 0.000000493 35 1 0.000000394 0.000002783 -0.000003034 36 1 0.000000379 0.000002138 -0.000004292 37 1 0.000000312 0.000001076 -0.000005375 38 1 0.000000126 0.000001954 0.000002183 39 1 0.000000383 0.000003902 0.000000018 40 1 -0.000000071 -0.000001823 -0.000003020 41 1 0.000000519 0.000004810 -0.000000961 42 1 -0.000000528 -0.000004080 0.000002642 43 1 -0.000000464 -0.000005070 -0.000001033 44 1 -0.000000133 0.000001246 0.000006821 45 1 -0.000000375 -0.000003542 0.000000139 46 1 0.000000263 0.000002703 -0.000000134 47 1 -0.000000245 -0.000001776 0.000001343 48 1 0.000000402 0.000004490 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006821 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000015 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 20 21 46 Trust test= 0.00D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00292 0.00422 0.00548 Eigenvalues --- 0.00734 0.00980 0.01358 0.01428 0.01529 Eigenvalues --- 0.01573 0.01804 0.01912 0.02030 0.02042 Eigenvalues --- 0.02104 0.02118 0.02127 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02417 Eigenvalues --- 0.02466 0.02513 0.02858 0.03573 0.04012 Eigenvalues --- 0.04907 0.05008 0.05172 0.05485 0.05629 Eigenvalues --- 0.05678 0.05856 0.06502 0.06789 0.07095 Eigenvalues --- 0.07904 0.08123 0.08414 0.09291 0.12634 Eigenvalues --- 0.14445 0.14639 0.15583 0.15988 0.15998 Eigenvalues --- 0.16000 0.16004 0.16007 0.16009 0.16020 Eigenvalues --- 0.16030 0.16050 0.16108 0.16385 0.17245 Eigenvalues --- 0.17674 0.19382 0.19444 0.20324 0.21882 Eigenvalues --- 0.22461 0.22730 0.23252 0.23776 0.23905 Eigenvalues --- 0.24278 0.24324 0.24823 0.24956 0.24972 Eigenvalues --- 0.25077 0.25680 0.25997 0.26601 0.26989 Eigenvalues --- 0.27775 0.29124 0.29430 0.30460 0.31968 Eigenvalues --- 0.32514 0.33001 0.33789 0.34195 0.34467 Eigenvalues --- 0.34525 0.34566 0.34600 0.35000 0.35281 Eigenvalues --- 0.35344 0.35376 0.35420 0.35540 0.35580 Eigenvalues --- 0.35662 0.35838 0.35918 0.36251 0.36666 Eigenvalues --- 0.37178 0.41620 0.41791 0.42194 0.42537 Eigenvalues --- 0.42762 0.43272 0.44744 0.45137 0.45631 Eigenvalues --- 0.46381 0.46676 0.46953 0.47201 0.47476 Eigenvalues --- 0.47836 0.48197 0.48831 0.50615 0.50850 Eigenvalues --- 0.52211 0.53034 0.54985 0.55271 0.59918 Eigenvalues --- 0.62422 0.63246 1.22107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.03518877D-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= 1.32602801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000361 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 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D103 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-2.774674D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044535 1.720198 3 9 0 -6.948470 -0.992500 -1.519584 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865944 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029989 2.790302 -0.216733 8 7 0 -3.936928 3.410367 0.845887 9 7 0 8.793499 0.589427 -1.734732 10 6 0 -1.523647 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411121 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439743 -0.164643 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123077 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398353 2.372218 1.469225 22 6 0 2.417463 -1.094122 2.365327 23 6 0 -5.661036 -0.795931 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173476 26 6 0 5.138160 -0.428334 1.262852 27 6 0 4.130929 -0.412513 -0.931875 28 6 0 6.369392 -0.129023 0.707638 29 6 0 5.357837 -0.113187 -1.499509 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754767 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197309 34 1 0 -1.753142 0.369438 2.022095 35 1 0 -0.119315 -1.965825 -1.733875 36 1 0 -1.751781 -2.572785 -1.400849 37 1 0 -0.343380 -3.382356 -0.695410 38 1 0 -1.066911 1.333379 -1.264873 39 1 0 -2.718394 0.168886 -2.525223 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107012 -0.188740 -3.168408 42 1 0 -3.781568 1.871232 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188793 4.403062 -0.906445 45 1 0 5.064400 -0.547711 2.339266 46 1 0 3.252311 -0.524457 -1.557672 47 1 0 7.243064 -0.017198 1.340812 48 1 0 5.449591 0.010673 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899378 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806094 4.560958 6.340226 2.860175 1.361090 8 N 6.986251 4.555407 5.835245 4.800086 2.196716 9 N 9.349465 12.932338 15.822716 9.618484 11.437864 10 C 3.770001 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970322 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143373 4.582590 21 C 5.763888 3.429827 5.732158 4.209024 1.345714 22 C 1.710460 6.013590 10.140195 5.030988 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774632 25 C 6.932059 5.056357 6.174714 4.065195 2.089829 26 C 4.688126 8.733157 12.415590 6.487235 7.791365 27 C 4.985196 8.161009 11.110125 5.011766 7.058595 28 C 6.063033 10.023993 13.530394 7.444161 8.884437 29 C 6.297778 9.528035 12.337698 6.194306 8.246854 30 C 6.763945 10.390589 13.503634 7.325430 9.096810 31 C 8.182724 11.783208 14.765584 8.563174 10.367121 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170874 3.894380 7.418071 2.544188 2.078363 34 H 3.159273 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901495 2.519171 5.198592 36 H 4.846535 3.917977 5.432953 3.122846 5.125808 37 H 3.965151 4.653498 7.072332 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528508 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636792 2.990636 5.760682 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588799 44 H 7.884881 6.059230 6.604786 4.669154 3.130835 45 H 4.405428 8.662064 12.625276 6.919266 7.888378 46 H 4.927606 7.578857 10.211584 4.179185 6.524339 47 H 6.756441 10.859643 14.509746 8.451436 9.721351 48 H 7.127399 10.037101 12.483143 6.418970 8.668489 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148814 13.292142 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976474 5.407151 6.876436 10.042554 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253064 12.993421 2.566595 17 C 5.484095 3.631048 4.467597 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024723 4.696084 14.280176 3.858789 20 C 6.819274 4.603295 4.892103 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512918 22 C 2.318807 6.444813 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452588 6.937156 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340842 4.068920 26 C 3.742588 7.995697 9.862389 4.835581 6.806983 27 C 2.837169 6.980428 9.103031 4.836116 5.720666 28 C 4.878959 8.940164 10.898010 3.515342 7.934957 29 C 4.221679 8.040880 10.213176 3.514650 7.021093 30 C 5.078938 8.968043 11.067228 2.592875 8.036575 31 C 6.469144 10.141213 12.270720 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110525 2.718627 4.223437 9.653358 2.161684 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751560 5.345385 7.080451 9.271870 2.816165 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837747 10.016876 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242336 3.560175 4.832847 11.546662 2.715847 40 H 7.614629 5.835359 5.195040 15.125445 4.720079 41 H 7.550462 5.201456 5.516994 13.995898 4.713407 42 H 6.478839 3.238610 2.155982 13.283105 3.897698 43 H 3.361847 7.264604 8.657272 7.724531 5.755565 44 H 7.321436 2.102266 2.148445 12.601793 4.909997 45 H 4.100890 8.246564 9.945877 5.638858 7.038924 46 H 2.460554 6.378749 8.540790 5.654808 5.005805 47 H 5.844778 9.813131 11.704075 3.497258 8.886351 48 H 4.853571 8.320126 10.552554 3.495725 7.398330 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686682 8.310123 6.611291 4.721901 27 C 5.226541 6.042648 7.130992 5.283540 4.131420 28 C 7.355512 7.864165 9.434608 7.671556 5.972226 29 C 6.590226 7.322476 8.409751 6.556355 5.515669 30 C 7.549008 8.152076 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630722 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551299 43 H 4.942765 5.336149 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752562 8.532905 6.953677 4.842992 46 H 4.581351 5.543488 6.331370 4.472240 3.732724 47 H 8.292673 8.714799 10.397281 8.667362 6.866172 48 H 7.060263 7.833650 8.699381 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127915 6.923522 4.113617 4.742117 22 C 6.648667 7.239595 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128954 7.413986 5.155742 4.760372 26 C 9.123563 9.107739 2.503404 10.489832 10.477928 27 C 8.195542 7.622832 2.482200 9.482271 8.981273 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522872 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555849 4.933736 36 H 3.349693 2.966041 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550461 38 H 3.973922 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307301 4.621233 7.160112 3.950652 5.121865 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447493 4.658550 8.147610 5.912387 5.173677 45 H 9.206792 9.460041 2.733649 10.582460 10.810953 46 H 7.468711 6.705638 2.674490 8.703319 8.042701 47 H 11.247789 11.132235 4.647639 12.615165 12.512766 48 H 9.894481 8.925785 4.628871 11.104676 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218622 8.240857 0.000000 26 C 8.986531 3.010136 11.079748 1.404559 9.261218 27 C 8.379147 3.777843 9.802796 1.404032 8.284844 28 C 10.111630 4.392845 12.196991 2.426376 10.191836 29 C 9.574001 4.954290 11.044420 2.426678 9.309570 30 C 10.387379 5.210117 12.189878 2.806850 10.221500 31 C 11.661010 6.609103 13.463825 4.230265 11.360631 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650191 4.433256 5.189380 6.035043 4.135253 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299431 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586768 5.064185 5.680000 3.226883 39 H 4.612226 7.203451 3.373450 7.386033 4.188985 40 H 4.580898 8.529222 2.162871 10.014058 5.866171 41 H 5.566476 9.384011 2.144896 9.807552 5.255285 42 H 1.081392 6.871799 4.810559 8.371953 3.148959 43 H 7.543914 1.080710 9.798239 2.938109 8.440322 44 H 3.132419 8.506094 5.763712 8.848842 1.081007 45 H 8.994506 2.702872 11.293049 2.164293 9.476084 46 H 7.860290 4.051100 8.925170 2.148091 7.682227 47 H 10.907134 5.049339 13.172448 3.409734 11.037116 48 H 10.010299 5.899637 11.225780 3.410383 9.555899 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746238 5.232929 6.893498 6.470549 7.216640 34 H 6.978749 6.630209 8.243289 7.949883 8.682474 35 H 6.243821 4.595711 7.172040 5.786743 6.984208 36 H 7.691896 6.284345 8.739058 7.523697 8.673370 37 H 6.527505 5.375437 7.590391 6.621021 7.638763 38 H 6.927910 5.493321 7.831221 6.589765 7.690648 39 H 8.742519 7.056204 9.650285 8.145991 9.392191 40 H 11.160580 10.311507 12.408546 11.647650 12.640892 41 H 11.164992 9.507456 12.113429 10.597358 11.862706 42 H 9.275035 8.864433 10.475330 10.112715 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868455 8.761778 10.700653 9.684685 10.623040 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542910 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310622 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013255 5.809567 6.567533 6.204943 5.485712 42 H 12.184125 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584695 5.188157 5.963969 44 H 11.679564 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822411 6.886264 6.743325 46 H 4.593947 5.574521 4.861662 6.218387 3.671029 47 H 2.674325 8.946702 7.719856 9.030247 8.213129 48 H 2.673213 8.048687 7.041216 8.551430 5.968595 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947232 6.184765 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718337 2.499416 4.300262 42 H 6.157947 6.977200 4.550683 5.269997 4.180372 43 H 6.856123 5.696425 6.559555 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557407 6.651523 45 H 8.034283 6.818252 7.356717 9.205903 11.167299 46 H 5.409360 4.673337 4.710941 6.088201 9.580724 47 H 9.744484 8.545445 8.813021 10.686979 13.296084 48 H 7.740088 6.971236 6.776923 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466322 4.165387 9.284468 0.000000 45 H 11.572422 9.170742 2.215658 10.156771 0.000000 46 H 8.519710 8.394406 4.799358 8.135869 4.297713 47 H 13.148646 11.230421 4.669997 11.550434 2.454574 48 H 10.575237 10.625097 6.335721 9.833291 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594233 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 3101.9882578661 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3367 438. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2876 1261. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.46D-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 -0.000000305 -0.000004214 -0.000002078 2 9 -0.000000224 -0.000003053 -0.000002059 3 9 0.000000288 0.000002012 -0.000002571 4 8 0.000000112 0.000001897 0.000000698 5 7 -0.000000123 -0.000001455 0.000002796 6 7 0.000000039 -0.000000249 -0.000001293 7 7 -0.000000326 0.000000060 0.000004653 8 7 -0.000000561 -0.000001421 0.000005050 9 7 0.000000161 0.000003306 0.000002624 10 6 0.000000002 0.000000071 -0.000000275 11 6 0.000000020 -0.000000478 -0.000002417 12 6 -0.000000305 -0.000001788 0.000001338 13 6 0.000000102 0.000000567 -0.000000999 14 6 0.000000300 0.000001495 -0.000003869 15 6 -0.000000087 -0.000001409 -0.000001800 16 6 -0.000000003 -0.000000960 -0.000001850 17 6 0.000000299 0.000002657 -0.000000605 18 6 -0.000000168 -0.000001580 -0.000000752 19 6 0.000000012 -0.000000568 -0.000002344 20 6 0.000000392 0.000003183 -0.000001176 21 6 -0.000000222 -0.000002862 0.000003529 22 6 -0.000000366 -0.000003724 -0.000001183 23 6 0.000000252 0.000001563 -0.000002076 24 6 -0.000000079 -0.000000536 -0.000000096 25 6 -0.000000006 -0.000000011 0.000005483 26 6 -0.000000103 -0.000001765 0.000000385 27 6 0.000000162 0.000001750 0.000000105 28 6 -0.000000098 -0.000000787 0.000000927 29 6 0.000000323 0.000002753 0.000000909 30 6 0.000000053 0.000001458 0.000001350 31 6 0.000000267 0.000002520 0.000001961 32 1 -0.000000048 -0.000001768 -0.000003261 33 1 -0.000000294 -0.000002035 0.000001992 34 1 -0.000000355 -0.000003440 0.000000494 35 1 0.000000398 0.000002784 -0.000003035 36 1 0.000000378 0.000002142 -0.000004285 37 1 0.000000313 0.000001075 -0.000005373 38 1 0.000000134 0.000001929 0.000002165 39 1 0.000000386 0.000003908 0.000000019 40 1 -0.000000075 -0.000001824 -0.000003018 41 1 0.000000521 0.000004808 -0.000000955 42 1 -0.000000556 -0.000004098 0.000002653 43 1 -0.000000482 -0.000005060 -0.000001042 44 1 -0.000000163 0.000001274 0.000006830 45 1 -0.000000374 -0.000003528 0.000000132 46 1 0.000000257 0.000002692 -0.000000134 47 1 -0.000000247 -0.000001772 0.000001350 48 1 0.000000400 0.000004482 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006830 RMS 0.000002062 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 0.000000031 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 20 21 47 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00293 0.00422 0.00549 Eigenvalues --- 0.00733 0.00978 0.01360 0.01429 0.01529 Eigenvalues --- 0.01573 0.01804 0.01912 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02418 Eigenvalues --- 0.02466 0.02510 0.02855 0.03587 0.04013 Eigenvalues --- 0.04903 0.05005 0.05171 0.05487 0.05628 Eigenvalues --- 0.05678 0.05855 0.06500 0.06790 0.07095 Eigenvalues --- 0.07912 0.08121 0.08409 0.09300 0.12634 Eigenvalues --- 0.14429 0.14623 0.15597 0.15982 0.15997 Eigenvalues --- 0.16000 0.16004 0.16009 0.16010 0.16017 Eigenvalues --- 0.16036 0.16051 0.16110 0.16384 0.17258 Eigenvalues --- 0.17694 0.19378 0.19491 0.20390 0.21875 Eigenvalues --- 0.22470 0.22725 0.23250 0.23782 0.23921 Eigenvalues --- 0.24274 0.24312 0.24816 0.24956 0.24971 Eigenvalues --- 0.25077 0.25700 0.25994 0.26605 0.26985 Eigenvalues --- 0.27777 0.29136 0.29415 0.30421 0.31956 Eigenvalues --- 0.32539 0.32990 0.33806 0.34193 0.34464 Eigenvalues --- 0.34524 0.34568 0.34604 0.35013 0.35279 Eigenvalues --- 0.35342 0.35377 0.35420 0.35540 0.35583 Eigenvalues --- 0.35663 0.35831 0.35922 0.36254 0.36674 Eigenvalues --- 0.37148 0.41582 0.41849 0.42193 0.42620 Eigenvalues --- 0.42730 0.43294 0.44696 0.45124 0.45575 Eigenvalues --- 0.46262 0.46675 0.46938 0.47191 0.47486 Eigenvalues --- 0.47843 0.48228 0.48818 0.50519 0.51039 Eigenvalues --- 0.52236 0.53058 0.54954 0.55277 0.59928 Eigenvalues --- 0.62412 0.63219 1.22044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.80350088D-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= 1.32286709D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000317 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 -0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 -0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 -0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A58 2.10415 -0.00000 0.00000 -0.00000 -0.00000 2.10415 A59 2.25097 -0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 -0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 0.00000 0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00798 0.00000 0.00000 0.00000 0.00000 0.00799 D2 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 -0.00000 0.00000 -0.00000 -0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 -0.00000 -0.00000 -0.80396 D7 1.31909 0.00000 0.00000 -0.00000 -0.00000 1.31909 D8 3.00415 0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 0.00000 0.00000 0.00000 0.00000 0.01596 D10 -1.03730 0.00000 0.00000 0.00000 0.00000 -1.03730 D11 1.04811 -0.00000 0.00000 -0.00000 -0.00000 1.04811 D12 3.10288 0.00000 0.00000 0.00000 0.00000 3.10288 D13 1.91546 -0.00000 0.00000 0.00000 0.00000 1.91546 D14 -2.28233 -0.00000 0.00000 0.00000 0.00000 -2.28233 D15 -0.22756 0.00000 0.00000 0.00000 0.00000 -0.22756 D16 -0.02274 -0.00000 0.00000 -0.00000 -0.00000 -0.02274 D17 3.12887 -0.00000 0.00000 -0.00000 -0.00000 3.12887 D18 -2.99062 -0.00000 0.00000 -0.00000 -0.00000 -2.99062 D19 0.16100 -0.00000 0.00000 -0.00000 -0.00000 0.16100 D20 -0.00703 -0.00000 0.00000 -0.00000 -0.00000 -0.00703 D21 3.13011 -0.00000 0.00000 -0.00000 -0.00000 3.13011 D22 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D23 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D24 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D25 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D26 0.01830 0.00000 0.00000 0.00000 0.00000 0.01830 D27 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D30 -0.94972 0.00000 0.00000 -0.00000 -0.00000 -0.94972 D31 1.21961 -0.00000 0.00000 -0.00000 -0.00000 1.21961 D32 -3.01817 0.00000 0.00000 -0.00000 -0.00000 -3.01817 D33 -3.00912 -0.00000 0.00000 -0.00000 -0.00000 -3.00912 D34 -0.83979 -0.00000 0.00000 -0.00000 -0.00000 -0.83979 D35 1.20561 -0.00000 0.00000 -0.00000 -0.00000 1.20561 D36 1.14681 -0.00000 0.00000 -0.00000 -0.00000 1.14680 D37 -2.96705 -0.00000 0.00000 -0.00000 -0.00000 -2.96705 D38 -0.92165 -0.00000 0.00000 -0.00000 -0.00000 -0.92165 D39 1.28156 -0.00000 0.00000 0.00000 0.00000 1.28156 D40 -0.80507 -0.00000 0.00000 -0.00000 -0.00000 -0.80507 D41 -2.90662 -0.00000 0.00000 0.00000 0.00000 -2.90662 D42 -2.96334 -0.00000 0.00000 0.00000 0.00000 -2.96334 D43 1.23321 -0.00000 0.00000 -0.00000 -0.00000 1.23321 D44 -0.86833 0.00000 0.00000 0.00000 0.00000 -0.86833 D45 -0.84411 0.00000 0.00000 0.00000 0.00000 -0.84411 D46 -2.93074 -0.00000 0.00000 -0.00000 -0.00000 -2.93074 D47 1.25090 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3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.292609D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457130 2.590300 2 9 0 -3.561220 -1.044535 1.720197 3 9 0 -6.948467 -0.992501 -1.519590 4 8 0 -0.807965 0.396978 -1.196142 5 7 0 -2.255499 1.996878 0.865947 6 7 0 1.600500 -1.023719 0.196347 7 7 0 -2.029991 2.790303 -0.216729 8 7 0 -3.936930 3.410367 0.845890 9 7 0 8.793498 0.589424 -1.734736 10 6 0 -1.523647 -0.146202 -0.106726 11 6 0 -0.842412 -1.501571 0.249886 12 6 0 -1.426840 0.829495 1.088579 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411119 -0.971222 15 6 0 0.517002 -1.309898 0.857778 16 6 0 -3.939267 -0.822876 0.435768 17 6 0 -3.439740 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033546 0.123073 20 6 0 -4.766593 -0.363461 -2.154540 21 6 0 -3.398356 2.372217 1.469227 22 6 0 2.417464 -1.094120 2.365327 23 6 0 -5.661034 -0.795932 -1.187262 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067698 3.617781 -0.173472 26 6 0 5.138161 -0.428331 1.262852 27 6 0 4.130930 -0.412518 -0.931877 28 6 0 6.369392 -0.129020 0.707636 29 6 0 5.357837 -0.113193 -1.499511 30 6 0 6.490291 0.031069 -0.682843 31 6 0 7.754766 0.337875 -1.259979 32 1 0 -1.481427 -1.970427 1.006733 33 1 0 -0.386720 1.149852 1.197313 34 1 0 -1.753144 0.369437 2.022097 35 1 0 -0.119315 -1.965824 -1.733874 36 1 0 -1.751781 -2.572784 -1.400848 37 1 0 -0.343379 -3.382355 -0.695410 38 1 0 -1.066911 1.333381 -1.264870 39 1 0 -2.718391 0.168887 -2.525223 40 1 0 -5.976047 -1.367667 0.874751 41 1 0 -5.107008 -0.188740 -3.168411 42 1 0 -3.781572 1.871229 2.347616 43 1 0 3.091540 -1.057679 3.209262 44 1 0 -3.188794 4.403063 -0.906440 45 1 0 5.064400 -0.547704 2.339265 46 1 0 3.252311 -0.524464 -1.557673 47 1 0 7.243064 -0.017193 1.340811 48 1 0 5.449591 0.010665 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428366 0.000000 3 F 8.749040 4.687471 0.000000 4 O 4.498562 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054018 2.984501 0.000000 6 N 2.573582 5.381998 8.719533 3.123796 4.943794 7 N 5.806093 4.560957 6.340226 2.860175 1.361089 8 N 6.986251 4.555406 5.835247 4.800086 2.196717 9 N 9.349465 12.932341 15.822713 9.618483 11.437868 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837431 3.124518 6.377626 2.386770 3.823021 12 C 3.503033 2.909726 6.372644 2.406248 1.448800 13 C 4.964207 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372759 2.817501 5.004255 15 C 1.755828 4.176850 7.841292 2.981199 4.315275 16 C 5.209459 1.357133 3.592699 3.735803 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290647 9.970321 4.343082 5.731333 19 C 6.531900 2.340440 2.347469 4.869726 4.339878 20 C 7.366537 4.114653 2.357844 4.143372 4.582591 21 C 5.763888 3.429825 5.732159 4.209024 1.345714 22 C 1.710460 6.013593 10.140196 5.030986 5.799913 23 C 7.480104 3.595044 1.344086 4.997539 4.859334 24 C 3.975739 7.678381 11.131056 5.174412 6.774635 25 C 6.932058 5.056356 6.174715 4.065196 2.089829 26 C 4.688127 8.733160 12.415589 6.487233 7.791365 27 C 4.985196 8.161011 11.110123 5.011766 7.058599 28 C 6.063034 10.023996 13.530392 7.444159 8.884439 29 C 6.297778 9.528037 12.337695 6.194306 8.246859 30 C 6.763945 10.390592 13.503632 7.325429 9.096813 31 C 8.182725 11.783210 14.765581 8.563173 10.367124 32 H 2.792926 2.385758 6.101408 3.303152 4.044566 33 H 3.170872 3.894379 7.418071 2.544188 2.078363 34 H 3.159274 2.315080 6.433491 3.354278 2.058545 35 H 4.442131 4.962468 6.901492 2.519172 5.198592 36 H 4.846536 3.917977 5.432950 3.122848 5.125808 37 H 3.965151 4.653499 7.072331 3.840563 5.918630 38 H 5.098156 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880188 40 H 6.952791 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636793 2.990634 5.760683 4.855303 2.130734 43 H 2.444027 6.817382 11.098110 6.060508 6.588799 44 H 7.884880 6.059229 6.604787 4.669154 3.130835 45 H 4.405429 8.662067 12.625276 6.919263 7.888376 46 H 4.927606 7.578860 10.211581 4.179187 6.524345 47 H 6.756442 10.859646 14.509745 8.451434 9.721352 48 H 7.127399 10.037103 12.483140 6.418971 8.668495 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148817 13.292146 0.000000 10 C 3.259169 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659955 2.431540 3.608372 10.605850 1.545998 13 C 4.680330 3.328749 4.134560 11.885781 1.529509 14 C 2.976473 5.407151 6.876436 10.042552 2.541766 15 C 1.301291 4.945037 6.489881 8.878566 2.539430 16 C 5.548574 4.138375 4.253064 12.993421 2.566595 17 C 5.484093 3.631048 4.467599 12.256568 2.548474 18 C 1.377935 6.116901 7.904881 6.863498 4.428013 19 C 6.872886 5.024722 4.696084 14.280175 3.858789 20 C 6.819272 4.603295 4.892106 13.600011 3.841542 21 C 6.175853 2.211259 1.325280 12.731262 3.512918 22 C 2.318807 6.444812 7.935831 7.765221 4.747836 23 C 7.395683 5.194948 4.979878 14.531086 4.325238 24 C 2.452588 6.937158 8.888710 5.399724 5.566856 25 C 6.593356 1.327941 1.355612 12.340845 4.068920 26 C 3.742588 7.995696 9.862390 4.835581 6.806983 27 C 2.837169 6.980432 9.103036 4.836116 5.720667 28 C 4.878959 8.940164 10.898011 3.515342 7.934957 29 C 4.221679 8.040884 10.213181 3.514650 7.021094 30 C 5.078938 8.968045 11.067232 2.592875 8.036575 31 C 6.469144 10.141215 12.270724 1.169459 9.362333 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110528 2.718627 4.223437 9.653362 2.161683 34 H 4.064624 3.309014 3.924237 11.197940 2.202371 35 H 2.751559 5.345386 7.080451 9.271868 2.816164 36 H 4.023483 5.499295 6.754318 11.014261 2.759547 37 H 3.183875 6.416813 7.837747 10.016874 3.494605 38 H 3.847877 2.036847 4.123856 9.899592 1.933668 39 H 5.242334 3.560177 4.832849 11.546658 2.715846 40 H 7.614630 5.835358 5.195040 15.125445 4.720079 41 H 7.550459 5.201457 5.516997 13.995893 4.713406 42 H 6.478841 3.238610 2.155983 13.283110 3.897698 43 H 3.361847 7.264603 8.657272 7.724532 5.755564 44 H 7.321437 2.102267 2.148444 12.601796 4.909997 45 H 4.100890 8.246562 9.945875 5.638858 7.038923 46 H 2.460553 6.378756 8.540796 5.654808 5.005807 47 H 5.844778 9.813129 11.704075 3.497258 8.886351 48 H 4.853571 8.320132 10.552561 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899793 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822404 4.502624 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842985 5.841967 20 C 4.740860 4.805717 2.441078 4.652640 6.155175 21 C 4.798528 2.532144 3.406081 5.983123 5.409424 22 C 3.907416 4.484312 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164980 6.527977 24 C 4.932263 5.639588 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686683 8.310122 6.611291 4.721901 27 C 5.226541 6.042652 7.130992 5.283538 4.131420 28 C 7.355512 7.864166 9.434608 7.671556 5.972226 29 C 6.590226 7.322481 8.409751 6.556353 5.515669 30 C 7.549007 8.152079 9.487563 7.655856 6.312835 31 C 8.920467 9.489959 10.793054 8.952050 7.719150 32 H 1.095894 2.801650 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054401 35 H 2.161875 4.182066 3.502967 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741837 39 H 3.743122 3.894108 2.131559 3.592659 4.909101 40 H 5.173258 5.056533 3.427956 5.630721 6.493329 41 H 5.620948 5.718601 3.426271 5.353906 7.006903 42 H 4.941145 2.866207 3.708798 6.203542 5.551299 43 H 4.942765 5.336149 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812771 7.234432 7.034439 45 H 6.337649 6.752562 8.532904 6.953678 4.842992 46 H 4.581350 5.543493 6.331370 4.472237 3.732724 47 H 8.292673 8.714800 10.397280 8.667362 6.866172 48 H 7.060263 7.833655 8.699381 6.854882 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656020 6.785452 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401359 4.127917 6.923523 4.113617 4.742119 22 C 6.648669 7.239594 1.376698 8.009935 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779462 1.463898 9.287157 9.147579 25 C 4.566206 4.128955 7.413987 5.155742 4.760374 26 C 9.123564 9.107737 2.503405 10.489833 10.477925 27 C 8.195543 7.622830 2.482200 9.482271 8.981271 28 C 10.335560 10.121414 3.772486 11.691092 11.500312 29 C 9.522873 8.802421 3.759234 10.792267 10.148684 30 C 10.524077 9.993135 4.270644 11.837827 11.359533 31 C 11.873219 11.218161 5.694047 13.171559 12.572850 32 H 2.771976 3.860079 4.307505 4.003368 4.834077 33 H 4.134271 4.467026 3.698080 5.457753 5.719119 34 H 2.952487 4.199793 4.724659 4.237560 5.202144 35 H 4.539351 3.777868 4.083896 5.555847 4.933732 36 H 3.349692 2.966039 5.334028 4.133214 3.812906 37 H 4.556413 4.597006 4.285213 5.520689 5.550459 38 H 3.973921 2.854278 4.934475 5.021096 4.166345 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680029 1.082753 3.412888 41 H 3.841335 2.165398 8.883671 3.402173 1.083672 42 H 3.307300 4.621234 7.160115 3.950652 5.121866 43 H 7.561723 8.271441 2.221414 8.914806 9.539527 44 H 5.447493 4.658552 8.147611 5.912387 5.173680 45 H 9.206793 9.460039 2.733649 10.582461 10.810951 46 H 7.468712 6.705637 2.674490 8.703319 8.042699 47 H 11.247789 11.132232 4.647639 12.615166 12.512763 48 H 9.894481 8.925783 4.628871 11.104675 10.231611 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713153 8.830172 0.000000 24 C 8.026604 2.531918 9.800240 0.000000 25 C 2.087876 7.663844 5.218623 8.240858 0.000000 26 C 8.986533 3.010136 11.079747 1.404559 9.261218 27 C 8.379152 3.777843 9.802795 1.404032 8.284849 28 C 10.111632 4.392846 12.196990 2.426376 10.191837 29 C 9.574005 4.954290 11.044418 2.426678 9.309575 30 C 10.387382 5.210117 12.189876 2.806850 10.221502 31 C 11.661014 6.609104 13.463822 4.230265 11.360634 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770199 3.893247 34 H 2.650191 4.433258 5.189381 6.035046 4.135252 35 H 6.311145 4.898834 5.690174 4.866032 6.504187 36 H 5.949922 5.809744 4.299429 6.363400 6.446797 37 H 6.865393 4.714487 5.933713 5.295836 7.529690 38 H 3.740335 5.586767 5.064185 5.679999 3.226884 39 H 4.612228 7.203449 3.373450 7.386030 4.188987 40 H 4.580898 8.529225 2.162871 10.014059 5.866170 41 H 5.566478 9.384010 2.144896 9.807549 5.255287 42 H 1.081392 6.871801 4.810560 8.371956 3.148959 43 H 7.543915 1.080710 9.798240 2.938109 8.440322 44 H 3.132419 8.506093 5.763713 8.848843 1.081007 45 H 8.994506 2.702873 11.293049 2.164293 9.476082 46 H 7.860296 4.051100 8.925168 2.148091 7.682234 47 H 10.907135 5.049339 13.172446 3.409734 11.037114 48 H 10.010305 5.899638 11.225777 3.410383 9.555905 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517055 8.391004 33 H 5.746239 5.232934 6.893500 6.470555 7.216643 34 H 6.978751 6.630214 8.243292 7.949887 8.682478 35 H 6.243821 4.595709 7.172039 5.786741 6.984207 36 H 7.691896 6.284343 8.739058 7.523695 8.673369 37 H 6.527505 5.375434 7.590390 6.621017 7.638761 38 H 6.927909 5.493323 7.831220 6.589766 7.690649 39 H 8.742516 7.056201 9.650281 8.145988 9.392187 40 H 11.160582 10.311508 12.408547 11.647651 12.640892 41 H 11.164988 9.507452 12.113425 10.597354 11.862702 42 H 9.275037 8.864437 10.475333 10.112720 10.866510 43 H 2.893657 4.318055 4.226684 5.310433 5.280660 44 H 9.868454 8.761782 10.700652 9.684690 10.623042 45 H 1.085522 3.404411 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542914 3.312227 0.000000 34 H 10.058498 2.565103 1.776635 0.000000 35 H 8.217832 3.060441 4.286117 4.714887 0.000000 36 H 9.943149 2.496472 4.740448 4.513670 1.773203 37 H 8.929659 2.487164 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560994 3.493459 3.464485 39 H 10.550660 4.310622 4.500695 4.652960 3.455201 40 H 14.000042 4.536777 6.138610 4.708168 6.439256 41 H 13.013250 5.809567 6.567533 6.204944 5.485708 42 H 12.184130 4.674073 3.656310 2.544772 6.692807 43 H 6.608129 5.157158 4.584695 5.188158 5.963969 44 H 11.679567 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829908 5.822410 6.886265 6.743325 46 H 4.593948 5.574520 4.861669 6.218392 3.671026 47 H 2.674325 8.946703 7.719857 9.030249 8.213129 48 H 2.673213 8.048687 7.041223 8.551434 5.968592 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968081 4.804784 0.000000 39 H 3.116940 4.647603 2.381579 0.000000 40 H 4.947230 6.184765 5.997771 4.953095 0.000000 41 H 4.479453 6.245564 4.718337 2.499416 4.300262 42 H 6.157945 6.977200 4.550684 5.269998 4.180371 43 H 6.856123 5.696425 6.559554 8.254943 9.368414 44 H 7.139461 8.291782 3.748841 4.557410 6.651522 45 H 8.034284 6.818253 7.356715 9.205899 11.167301 46 H 5.409357 4.673332 4.710945 6.088199 9.580724 47 H 9.744484 8.545445 8.813019 10.686975 13.296086 48 H 7.740086 6.971232 6.776926 8.169657 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423337 7.520679 0.000000 44 H 5.466325 4.165387 9.284467 0.000000 45 H 11.572419 9.170743 2.215659 10.156767 0.000000 46 H 8.519707 8.394411 4.799359 8.135876 4.297713 47 H 13.148642 11.230423 4.669997 11.550432 2.454574 48 H 10.575233 10.625103 6.335721 9.833298 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935825 0.0605729 0.0594234 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 3101.9881956618 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1332 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1350 250. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.55D-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 -0.000000396 -0.000004191 -0.000002033 2 9 -0.000000218 -0.000003057 -0.000002089 3 9 0.000000343 0.000002020 -0.000002558 4 8 0.000000199 0.000001819 0.000000684 5 7 -0.000000322 -0.000001686 0.000003205 6 7 0.000000040 -0.000000257 -0.000001162 7 7 -0.000000004 0.000000318 0.000004186 8 7 -0.000000148 -0.000001822 0.000005060 9 7 0.000000296 0.000003344 0.000002559 10 6 0.000000060 0.000000026 -0.000000329 11 6 0.000000049 -0.000000495 -0.000002394 12 6 -0.000000217 -0.000001977 0.000001270 13 6 0.000000114 0.000000595 -0.000000881 14 6 0.000000299 0.000001500 -0.000003870 15 6 -0.000000037 -0.000001391 -0.000001893 16 6 -0.000000103 -0.000001003 -0.000001771 17 6 0.000000250 0.000002673 -0.000000726 18 6 -0.000000127 -0.000001522 -0.000000900 19 6 0.000000044 -0.000000547 -0.000002385 20 6 0.000000338 0.000003171 -0.000001176 21 6 -0.000000609 -0.000002439 0.000003501 22 6 -0.000000294 -0.000003739 -0.000001229 23 6 0.000000208 0.000001548 -0.000002035 24 6 -0.000000038 -0.000000527 -0.000000096 25 6 -0.000000408 0.000000117 0.000005676 26 6 -0.000000231 -0.000001774 0.000000306 27 6 0.000000173 0.000001727 0.000000216 28 6 -0.000000121 -0.000000787 0.000001010 29 6 0.000000240 0.000002725 0.000000906 30 6 0.000000150 0.000001493 0.000001266 31 6 0.000000045 0.000002453 0.000002070 32 1 -0.000000069 -0.000001759 -0.000003262 33 1 -0.000000244 -0.000001980 0.000001989 34 1 -0.000000379 -0.000003433 0.000000509 35 1 0.000000393 0.000002784 -0.000003028 36 1 0.000000371 0.000002137 -0.000004291 37 1 0.000000309 0.000001085 -0.000005373 38 1 0.000000097 0.000001994 0.000002207 39 1 0.000000413 0.000003914 0.000000007 40 1 -0.000000061 -0.000001819 -0.000003027 41 1 0.000000524 0.000004811 -0.000000963 42 1 -0.000000472 -0.000004070 0.000002571 43 1 -0.000000457 -0.000005068 -0.000001016 44 1 -0.000000100 0.000001203 0.000006839 45 1 -0.000000364 -0.000003535 0.000000124 46 1 0.000000289 0.000002706 -0.000000124 47 1 -0.000000229 -0.000001775 0.000001352 48 1 0.000000406 0.000004491 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006839 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000028 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 20 21 48 Trust test= 0.00D+00 RLast= 7.80D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00293 0.00421 0.00549 Eigenvalues --- 0.00732 0.00980 0.01355 0.01430 0.01528 Eigenvalues --- 0.01574 0.01804 0.01913 0.02030 0.02042 Eigenvalues --- 0.02104 0.02118 0.02127 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02417 Eigenvalues --- 0.02466 0.02512 0.02861 0.03594 0.04013 Eigenvalues --- 0.04909 0.05008 0.05174 0.05486 0.05629 Eigenvalues --- 0.05678 0.05858 0.06498 0.06794 0.07096 Eigenvalues --- 0.07905 0.08130 0.08410 0.09300 0.12630 Eigenvalues --- 0.14412 0.14647 0.15589 0.15980 0.15998 Eigenvalues --- 0.16000 0.16004 0.16009 0.16011 0.16016 Eigenvalues --- 0.16039 0.16052 0.16110 0.16388 0.17255 Eigenvalues --- 0.17674 0.19373 0.19484 0.20342 0.21880 Eigenvalues --- 0.22469 0.22722 0.23247 0.23781 0.23919 Eigenvalues --- 0.24270 0.24318 0.24811 0.24954 0.24972 Eigenvalues --- 0.25080 0.25688 0.25999 0.26610 0.26993 Eigenvalues --- 0.27780 0.29156 0.29435 0.30460 0.31970 Eigenvalues --- 0.32492 0.32962 0.33827 0.34191 0.34467 Eigenvalues --- 0.34525 0.34566 0.34601 0.35015 0.35277 Eigenvalues --- 0.35341 0.35377 0.35420 0.35540 0.35582 Eigenvalues --- 0.35662 0.35829 0.35919 0.36216 0.36677 Eigenvalues --- 0.37146 0.41590 0.41863 0.42192 0.42653 Eigenvalues --- 0.42699 0.43269 0.44747 0.45168 0.45574 Eigenvalues --- 0.46459 0.46678 0.46927 0.47213 0.47489 Eigenvalues --- 0.47833 0.48239 0.48850 0.50595 0.51214 Eigenvalues --- 0.52228 0.53039 0.54970 0.55282 0.59925 Eigenvalues --- 0.62423 0.63198 1.21988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.80448345D-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= 1.32381406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000254 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 -0.00000 0.00000 0.00000 0.00000 1.92799 A58 2.10415 0.00000 0.00000 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-0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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 0.000003 0.000004 YES Predicted change in Energy=-3.603421D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992499 -1.519584 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029989 2.790302 -0.216732 8 7 0 -3.936928 3.410366 0.845887 9 7 0 8.793498 0.589427 -1.734732 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249885 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411121 -0.971223 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363460 -2.154537 21 6 0 -3.398353 2.372217 1.469225 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795930 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173475 26 6 0 5.138160 -0.428332 1.262852 27 6 0 4.130930 -0.412516 -0.931876 28 6 0 6.369391 -0.129020 0.707638 29 6 0 5.357837 -0.113190 -1.499509 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754766 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751781 -2.572785 -1.400850 37 1 0 -0.343380 -3.382356 -0.695411 38 1 0 -1.066911 1.333379 -1.264872 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107012 -0.188738 -3.168407 42 1 0 -3.781569 1.871230 2.347614 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188793 4.403062 -0.906444 45 1 0 5.064399 -0.547706 2.339266 46 1 0 3.252311 -0.524462 -1.557673 47 1 0 7.243063 -0.017193 1.340813 48 1 0 5.449592 0.010669 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806093 4.560958 6.340226 2.860175 1.361090 8 N 6.986250 4.555407 5.835243 4.800085 2.196716 9 N 9.349465 12.932338 15.822716 9.618483 11.437864 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503033 2.909727 6.372643 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731331 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763888 3.429827 5.732157 4.209023 1.345714 22 C 1.710460 6.013590 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774632 25 C 6.932059 5.056357 6.174714 4.065195 2.089829 26 C 4.688126 8.733157 12.415589 6.487234 7.791363 27 C 4.985196 8.161009 11.110125 5.011766 7.058596 28 C 6.063033 10.023993 13.530393 7.444160 8.884436 29 C 6.297778 9.528035 12.337698 6.194306 8.246855 30 C 6.763945 10.390589 13.503634 7.325429 9.096809 31 C 8.182724 11.783208 14.765583 8.563174 10.367120 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901495 2.519171 5.198592 36 H 4.846536 3.917977 5.432953 3.122847 5.125808 37 H 3.965151 4.653498 7.072333 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636792 2.990635 5.760679 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059230 6.604786 4.669153 3.130835 45 H 4.405428 8.662063 12.625275 6.919264 7.888374 46 H 4.927606 7.578858 10.211584 4.179186 6.524341 47 H 6.756441 10.859643 14.509745 8.451435 9.721349 48 H 7.127399 10.037102 12.483144 6.418971 8.668491 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148814 13.292142 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876435 10.042553 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253063 12.993421 2.566595 17 C 5.484095 3.631048 4.467596 12.256570 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024723 4.696082 14.280176 3.858789 20 C 6.819274 4.603295 4.892102 13.600014 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979875 14.531088 4.325238 24 C 2.452588 6.937156 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340841 4.068920 26 C 3.742588 7.995694 9.862387 4.835581 6.806982 27 C 2.837169 6.980429 9.103032 4.836116 5.720666 28 C 4.878959 8.940162 10.898008 3.515342 7.934956 29 C 4.221679 8.040881 10.213178 3.514650 7.021093 30 C 5.078938 8.968042 11.067228 2.592875 8.036574 31 C 6.469144 10.141212 12.270720 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110525 2.718627 4.223437 9.653357 2.161683 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751560 5.345386 7.080450 9.271869 2.816164 36 H 4.023484 5.499295 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837746 10.016876 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242336 3.560176 4.832845 11.546661 2.715847 40 H 7.614630 5.835359 5.195039 15.125445 4.720079 41 H 7.550462 5.201456 5.516993 13.995898 4.713407 42 H 6.478839 3.238610 2.155982 13.283105 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321436 2.102266 2.148444 12.601792 4.909997 45 H 4.100889 8.246560 9.945873 5.638858 7.038923 46 H 2.460553 6.378752 8.540792 5.654808 5.005806 47 H 5.844778 9.813127 11.704073 3.497258 8.886350 48 H 4.853571 8.320128 10.552556 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463752 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532144 3.406079 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042649 7.130992 5.283539 4.131420 28 C 7.355512 7.864163 9.434608 7.671556 5.972226 29 C 6.590226 7.322477 8.409751 6.556355 5.515669 30 C 7.549007 8.152076 9.487564 7.655857 6.312835 31 C 8.920467 9.489955 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752560 8.532904 6.953678 4.842991 46 H 4.581351 5.543490 6.331371 4.472239 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833651 8.699382 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401358 4.127914 6.923521 4.113616 4.742116 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128953 7.413986 5.155742 4.760372 26 C 9.123563 9.107738 2.503404 10.489832 10.477927 27 C 8.195542 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993138 4.270643 11.837826 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860079 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555849 4.933736 36 H 3.349694 2.966041 5.334029 4.133216 3.812909 37 H 4.556414 4.597008 4.285214 5.520690 5.550461 38 H 3.973922 2.854279 4.934474 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307299 4.621231 7.160112 3.950650 5.121863 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447493 4.658550 8.147609 5.912387 5.173677 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042702 47 H 11.247788 11.132234 4.647639 12.615165 12.512765 48 H 9.894482 8.925785 4.628870 11.104676 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663843 5.218621 8.240856 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261216 27 C 8.379148 3.777843 9.802796 1.404032 8.284845 28 C 10.111629 4.392845 12.196991 2.426376 10.191834 29 C 9.574002 4.954290 11.044420 2.426678 9.309571 30 C 10.387379 5.210117 12.189878 2.806850 10.221499 31 C 11.661010 6.609103 13.463824 4.230265 11.360631 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770195 3.893247 34 H 2.650192 4.433256 5.189380 6.035043 4.135253 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949922 5.809744 4.299432 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.679999 3.226883 39 H 4.612225 7.203450 3.373450 7.386032 4.188985 40 H 4.580897 8.529222 2.162871 10.014058 5.866171 41 H 5.566474 9.384011 2.144896 9.807552 5.255284 42 H 1.081392 6.871799 4.810557 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763711 8.848841 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476081 46 H 7.860293 4.051100 8.925170 2.148091 7.682230 47 H 10.907132 5.049339 13.172447 3.409733 11.037112 48 H 10.010301 5.899637 11.225780 3.410383 9.555901 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746236 5.232930 6.893497 6.470550 7.216639 34 H 6.978748 6.630210 8.243288 7.949884 8.682474 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284344 8.739059 7.523697 8.673370 37 H 6.527506 5.375436 7.590391 6.621020 7.638763 38 H 6.927909 5.493321 7.831219 6.589765 7.690648 39 H 8.742518 7.056204 9.650284 8.145991 9.392190 40 H 11.160580 10.311507 12.408546 11.647650 12.640891 41 H 11.164991 9.507456 12.113428 10.597358 11.862706 42 H 9.275034 8.864434 10.475329 10.112716 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868452 8.761779 10.700650 9.684686 10.623039 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542910 3.312227 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487164 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560993 3.493459 3.464485 39 H 10.550663 4.310622 4.500695 4.652960 3.455205 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013254 5.809567 6.567533 6.204943 5.485713 42 H 12.184125 4.674073 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679563 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822408 6.886262 6.743325 46 H 4.593947 5.574520 4.861665 6.218388 3.671027 47 H 2.674325 8.946702 7.719854 9.030246 8.213129 48 H 2.673213 8.048687 7.041218 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718338 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269996 4.180370 43 H 6.856123 5.696425 6.559554 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557407 6.651523 45 H 8.034284 6.818253 7.356715 9.205902 11.167298 46 H 5.409359 4.673334 4.710943 6.088202 9.580725 47 H 9.744485 8.545446 8.813019 10.686978 13.296084 48 H 7.740087 6.971235 6.776924 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466322 4.165387 9.284467 0.000000 45 H 11.572421 9.170740 2.215658 10.156767 0.000000 46 H 8.519710 8.394408 4.799358 8.135872 4.297713 47 H 13.148645 11.230419 4.669997 11.550430 2.454574 48 H 10.575237 10.625099 6.335720 9.833294 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883213994 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1272 577. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000339 -0.000004218 -0.000002118 2 9 -0.000000262 -0.000003018 -0.000002219 3 9 0.000000221 0.000002004 -0.000002596 4 8 0.000000130 0.000001887 0.000000700 5 7 -0.000000511 -0.000001486 0.000003229 6 7 -0.000000058 -0.000000278 -0.000001197 7 7 -0.000000084 0.000000109 0.000004384 8 7 -0.000000428 -0.000001763 0.000005296 9 7 0.000000332 0.000003343 0.000002540 10 6 -0.000000044 0.000000016 -0.000000302 11 6 0.000000052 -0.000000483 -0.000002342 12 6 -0.000000207 -0.000001910 0.000001330 13 6 0.000000006 0.000000538 -0.000000933 14 6 0.000000292 0.000001521 -0.000003854 15 6 -0.000000130 -0.000001391 -0.000001874 16 6 0.000000090 -0.000000967 -0.000001805 17 6 0.000000436 0.000002657 -0.000000490 18 6 0.000000024 -0.000001527 -0.000000850 19 6 0.000000093 -0.000000556 -0.000002305 20 6 0.000000381 0.000003205 -0.000001277 21 6 -0.000000265 -0.000002697 0.000003404 22 6 -0.000000338 -0.000003715 -0.000001189 23 6 0.000000205 0.000001530 -0.000001975 24 6 0.000000024 -0.000000517 -0.000000118 25 6 -0.000000133 0.000000133 0.000005444 26 6 -0.000000357 -0.000001797 0.000000264 27 6 0.000000148 0.000001717 0.000000357 28 6 -0.000000182 -0.000000840 0.000001340 29 6 -0.000000024 0.000002697 0.000000720 30 6 0.000000083 0.000001470 0.000001278 31 6 0.000000330 0.000002539 0.000001946 32 1 -0.000000021 -0.000001752 -0.000003295 33 1 -0.000000301 -0.000002002 0.000001995 34 1 -0.000000347 -0.000003397 0.000000453 35 1 0.000000388 0.000002768 -0.000003035 36 1 0.000000396 0.000002139 -0.000004287 37 1 0.000000311 0.000001073 -0.000005384 38 1 0.000000141 0.000001941 0.000002153 39 1 0.000000381 0.000003910 0.000000002 40 1 -0.000000084 -0.000001824 -0.000003029 41 1 0.000000505 0.000004812 -0.000000990 42 1 -0.000000481 -0.000004035 0.000002525 43 1 -0.000000480 -0.000005065 -0.000001034 44 1 -0.000000144 0.000001301 0.000006783 45 1 -0.000000331 -0.000003517 0.000000086 46 1 0.000000308 0.000002706 -0.000000144 47 1 -0.000000176 -0.000001759 0.000001338 48 1 0.000000452 0.000004495 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006783 RMS 0.000002062 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 0.000000044 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 20 21 49 Trust test= 0.00D+00 RLast= 6.40D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00233 0.00294 0.00424 0.00549 Eigenvalues --- 0.00731 0.00981 0.01354 0.01428 0.01529 Eigenvalues --- 0.01574 0.01805 0.01912 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02127 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02420 Eigenvalues --- 0.02466 0.02511 0.02856 0.03608 0.04012 Eigenvalues --- 0.04905 0.05008 0.05168 0.05486 0.05628 Eigenvalues --- 0.05678 0.05856 0.06501 0.06797 0.07095 Eigenvalues --- 0.07913 0.08122 0.08419 0.09288 0.12635 Eigenvalues --- 0.14410 0.14612 0.15581 0.15983 0.15998 Eigenvalues --- 0.16001 0.16005 0.16010 0.16011 0.16019 Eigenvalues --- 0.16037 0.16053 0.16118 0.16384 0.17266 Eigenvalues --- 0.17678 0.19386 0.19466 0.20305 0.21875 Eigenvalues --- 0.22464 0.22718 0.23253 0.23779 0.23918 Eigenvalues --- 0.24278 0.24326 0.24822 0.24953 0.24974 Eigenvalues --- 0.25082 0.25686 0.25997 0.26644 0.26982 Eigenvalues --- 0.27775 0.29151 0.29425 0.30453 0.31939 Eigenvalues --- 0.32533 0.32979 0.33830 0.34192 0.34468 Eigenvalues --- 0.34525 0.34568 0.34605 0.35002 0.35283 Eigenvalues --- 0.35346 0.35376 0.35420 0.35540 0.35584 Eigenvalues --- 0.35662 0.35856 0.35920 0.36246 0.36675 Eigenvalues --- 0.37225 0.41623 0.41795 0.42195 0.42598 Eigenvalues --- 0.42739 0.43331 0.44866 0.45148 0.45575 Eigenvalues --- 0.46286 0.46672 0.46939 0.47194 0.47505 Eigenvalues --- 0.47868 0.48197 0.48837 0.50672 0.51073 Eigenvalues --- 0.52184 0.53034 0.54995 0.55280 0.59978 Eigenvalues --- 0.62422 0.63294 1.22063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.17479949D-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= 1.31660726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000527 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 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-3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? 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=-9.045608D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457129 2.590298 2 9 0 -3.561218 -1.044533 1.720197 3 9 0 -6.948468 -0.992502 -1.519588 4 8 0 -0.807966 0.396979 -1.196143 5 7 0 -2.255500 1.996878 0.865949 6 7 0 1.600500 -1.023718 0.196345 7 7 0 -2.029994 2.790303 -0.216728 8 7 0 -3.936932 3.410365 0.845895 9 7 0 8.793502 0.589418 -1.734733 10 6 0 -1.523647 -0.146201 -0.106727 11 6 0 -0.842412 -1.501570 0.249884 12 6 0 -1.426840 0.829496 1.088578 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411117 -0.971225 15 6 0 0.517002 -1.309897 0.857776 16 6 0 -3.939267 -0.822875 0.435769 17 6 0 -3.439741 -0.164642 -1.786895 18 6 0 2.689730 -0.895493 1.030517 19 6 0 -5.271988 -1.033545 0.123074 20 6 0 -4.766594 -0.363462 -2.154539 21 6 0 -3.398356 2.372215 1.469230 22 6 0 2.417463 -1.094119 2.365326 23 6 0 -5.661035 -0.795932 -1.187261 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067702 3.617781 -0.173468 26 6 0 5.138159 -0.428325 1.262853 27 6 0 4.130932 -0.412524 -0.931877 28 6 0 6.369391 -0.129016 0.707638 29 6 0 5.357841 -0.113201 -1.499511 30 6 0 6.490293 0.031067 -0.682842 31 6 0 7.754769 0.337871 -1.259977 32 1 0 -1.481427 -1.970427 1.006730 33 1 0 -0.386719 1.149853 1.197311 34 1 0 -1.753141 0.369436 2.022096 35 1 0 -0.119315 -1.965821 -1.733877 36 1 0 -1.751780 -2.572782 -1.400852 37 1 0 -0.343378 -3.382353 -0.695414 38 1 0 -1.066913 1.333383 -1.264871 39 1 0 -2.718392 0.168887 -2.525224 40 1 0 -5.976046 -1.367667 0.874752 41 1 0 -5.107010 -0.188741 -3.168410 42 1 0 -3.781570 1.871227 2.347619 43 1 0 3.091539 -1.057678 3.209261 44 1 0 -3.188800 4.403064 -0.906435 45 1 0 5.064396 -0.547692 2.339267 46 1 0 3.252315 -0.524475 -1.557675 47 1 0 7.243062 -0.017183 1.340814 48 1 0 5.449597 0.010651 -2.573436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498562 4.261854 6.304050 0.000000 5 N 4.899375 3.418307 6.054018 2.984502 0.000000 6 N 2.573581 5.381997 8.719533 3.123798 4.943795 7 N 5.806092 4.560954 6.340225 2.860176 1.361090 8 N 6.986248 4.555402 5.835247 4.800088 2.196716 9 N 9.349465 12.932341 15.822717 9.618487 11.437872 10 C 3.770000 2.880339 5.669311 1.412115 2.464649 11 C 2.837430 3.124518 6.377625 2.386770 3.823021 12 C 3.503031 2.909725 6.372644 2.406248 1.448800 13 C 4.964205 2.371855 4.139876 2.421610 2.835635 14 C 3.988495 4.118121 6.372759 2.817501 5.004255 15 C 1.755828 4.176849 7.841291 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312270 17 C 6.203068 3.617826 3.614965 2.755113 3.621074 18 C 2.543161 6.290645 9.970321 4.343084 5.731334 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366535 4.114653 2.357844 4.143372 4.582591 21 C 5.763885 3.429822 5.732160 4.209025 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859334 24 C 3.975739 7.678380 11.131057 5.174414 6.774636 25 C 6.932057 5.056352 6.174715 4.065197 2.089829 26 C 4.688126 8.733158 12.415588 6.487233 7.791363 27 C 4.985196 8.161012 11.110126 5.011771 7.058606 28 C 6.063033 10.023994 13.530393 7.444160 8.884438 29 C 6.297778 9.528038 12.337699 6.194311 8.246865 30 C 6.763945 10.390591 13.503634 7.325432 9.096816 31 C 8.182725 11.783210 14.765584 8.563177 10.367128 32 H 2.792925 2.385759 6.101407 3.303152 4.044566 33 H 3.170873 3.894379 7.418071 2.544187 2.078363 34 H 3.159270 2.315080 6.433493 3.354278 2.058545 35 H 4.442131 4.962469 6.901493 2.519171 5.198592 36 H 4.846536 3.917979 5.432951 3.122847 5.125808 37 H 3.965152 4.653501 7.072331 3.840563 5.918630 38 H 5.098156 4.559241 6.329875 0.973975 2.528509 39 H 6.396866 4.495147 4.500408 2.338420 3.880189 40 H 6.952788 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402230 42 H 5.636788 2.990630 5.760684 4.855304 2.130734 43 H 2.444027 6.817380 11.098109 6.060508 6.588798 44 H 7.884879 6.059225 6.604786 4.669156 3.130835 45 H 4.405428 8.662062 12.625274 6.919261 7.888370 46 H 4.927606 7.578862 10.211586 4.179195 6.524354 47 H 6.756441 10.859643 14.509744 8.451434 9.721349 48 H 7.127399 10.037105 12.483145 6.418978 8.668505 6 7 8 9 10 6 N 0.000000 7 N 5.281844 0.000000 8 N 7.123634 2.269373 0.000000 9 N 7.620403 11.148825 13.292153 0.000000 10 C 3.259169 2.981869 4.402340 10.470678 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659955 2.431540 3.608372 10.605852 1.545998 13 C 4.680331 3.328748 4.134560 11.885784 1.529509 14 C 2.976473 5.407152 6.876436 10.042552 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138373 4.253062 12.993423 2.566595 17 C 5.484094 3.631049 4.467601 12.256572 2.548474 18 C 1.377935 6.116903 7.904881 6.863498 4.428014 19 C 6.872886 5.024720 4.696082 14.280178 3.858789 20 C 6.819273 4.603296 4.892107 13.600016 3.841542 21 C 6.175853 2.211259 1.325280 12.731266 3.512918 22 C 2.318807 6.444813 7.935829 7.765221 4.747836 23 C 7.395684 5.194947 4.979878 14.531089 4.325238 24 C 2.452589 6.937161 8.888711 5.399724 5.566856 25 C 6.593359 1.327941 1.355612 12.340854 4.068921 26 C 3.742588 7.995695 9.862387 4.835582 6.806982 27 C 2.837169 6.980441 9.103043 4.836116 5.720670 28 C 4.878959 8.940165 10.898010 3.515343 7.934957 29 C 4.221679 8.040894 10.213190 3.514651 7.021097 30 C 5.078939 8.968051 11.067236 2.592875 8.036577 31 C 6.469144 10.141222 12.270729 1.169459 9.362335 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110528 2.718627 4.223437 9.653363 2.161683 34 H 4.064623 3.309014 3.924237 11.197939 2.202371 35 H 2.751559 5.345386 7.080452 9.271869 2.816164 36 H 4.023483 5.499295 6.754318 11.014261 2.759547 37 H 3.183874 6.416814 7.837747 10.016872 3.494605 38 H 3.847878 2.036848 4.123858 9.899597 1.933668 39 H 5.242335 3.560178 4.832852 11.546663 2.715847 40 H 7.614630 5.835355 5.195036 15.125447 4.720079 41 H 7.550460 5.201457 5.517000 13.995898 4.713406 42 H 6.478840 3.238610 2.155982 13.283112 3.897698 43 H 3.361847 7.264604 8.657270 7.724531 5.755564 44 H 7.321440 2.102267 2.148445 12.601807 4.909998 45 H 4.100889 8.246557 9.945868 5.638858 7.038920 46 H 2.460554 6.378769 8.540807 5.654808 5.005812 47 H 5.844778 9.813128 11.704072 3.497259 8.886349 48 H 4.853571 8.320145 10.552573 3.495725 7.398336 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077138 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590785 4.895071 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740859 4.805718 2.441078 4.652640 6.155175 21 C 4.798528 2.532144 3.406081 5.983123 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164980 6.527977 24 C 4.932263 5.639588 7.049594 5.295266 3.579944 25 C 5.598115 3.472711 4.017618 6.504627 6.180257 26 C 6.159967 6.686680 8.310121 6.611292 4.721901 27 C 5.226541 6.042655 7.130995 5.283536 4.131420 28 C 7.355512 7.864164 9.434607 7.671556 5.972226 29 C 6.590226 7.322484 8.409754 6.556352 5.515669 30 C 7.549008 8.152080 9.487565 7.655856 6.312835 31 C 8.920468 9.489960 10.793056 8.952050 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733282 1.090680 2.894289 4.204529 3.054399 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741838 39 H 3.743121 3.894108 2.131559 3.592658 4.909101 40 H 5.173257 5.056533 3.427956 5.630722 6.493328 41 H 5.620947 5.718602 3.426271 5.353905 7.006902 42 H 4.941144 2.866207 3.708799 6.203542 5.551298 43 H 4.942765 5.336147 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234433 7.034440 45 H 6.337649 6.752556 8.532901 6.953679 4.842991 46 H 4.581351 5.543499 6.331375 4.472235 3.732724 47 H 8.292673 8.714797 10.397279 8.667363 6.866172 48 H 7.060263 7.833660 8.699386 6.854880 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401357 4.127918 6.923523 4.113616 4.742121 22 C 6.648667 7.239593 1.376698 8.009933 8.519021 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463897 9.287157 9.147580 25 C 4.566204 4.128957 7.413989 5.155740 4.760375 26 C 9.123563 9.107736 2.503404 10.489831 10.477925 27 C 8.195545 7.622834 2.482200 9.482273 8.981274 28 C 10.335559 10.121415 3.772486 11.691091 11.500313 29 C 9.522875 8.802425 3.759234 10.792269 10.148688 30 C 10.524078 9.993138 4.270643 11.837828 11.359536 31 C 11.873220 11.218165 5.694047 13.171561 12.572854 32 H 2.771975 3.860077 4.307505 4.003367 4.834075 33 H 4.134271 4.467026 3.698080 5.457753 5.719119 34 H 2.952488 4.199795 4.724656 4.237561 5.202146 35 H 4.539352 3.777868 4.083896 5.555848 4.933733 36 H 3.349693 2.966038 5.334028 4.133215 3.812906 37 H 4.556414 4.597005 4.285213 5.520690 5.550459 38 H 3.973921 2.854278 4.934476 5.021096 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412889 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307299 4.621236 7.160113 3.950652 5.121868 43 H 7.561721 8.271440 2.221414 8.914804 9.539526 44 H 5.447491 4.658553 8.147613 5.912384 5.173680 45 H 9.206790 9.460037 2.733649 10.582458 10.810949 46 H 7.468716 6.705642 2.674490 8.703323 8.042704 47 H 11.247787 11.132232 4.647639 12.615164 12.512763 48 H 9.894485 8.925788 4.628870 11.104679 10.231617 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713154 8.830171 0.000000 24 C 8.026604 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218622 8.240861 0.000000 26 C 8.986529 3.010135 11.079746 1.404559 9.261217 27 C 8.379157 3.777843 9.802798 1.404032 8.284858 28 C 10.111630 4.392845 12.196990 2.426376 10.191838 29 C 9.574011 4.954289 11.044421 2.426678 9.309585 30 C 10.387385 5.210117 12.189878 2.806850 10.221508 31 C 11.661017 6.609104 13.463825 4.230265 11.360642 32 H 4.769388 4.220787 4.864376 5.680622 5.927664 33 H 3.261604 3.776653 6.106608 4.770199 3.893246 34 H 2.650191 4.433254 5.189382 6.035044 4.135252 35 H 6.311146 4.898834 5.690175 4.866033 6.504188 36 H 5.949923 5.809744 4.299429 6.363400 6.446797 37 H 6.865393 4.714487 5.933713 5.295836 7.529690 38 H 3.740336 5.586767 5.064185 5.680002 3.226886 39 H 4.612230 7.203449 3.373450 7.386032 4.188990 40 H 4.580896 8.529223 2.162871 10.014059 5.866167 41 H 5.566480 9.384010 2.144896 9.807551 5.255289 42 H 1.081392 6.871797 4.810561 8.371955 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506094 5.763711 8.848848 1.081007 45 H 8.994498 2.702872 11.293046 2.164293 9.476076 46 H 7.860305 4.051100 8.925173 2.148091 7.682247 47 H 10.907130 5.049339 13.172446 3.409734 11.037113 48 H 10.010315 5.899637 11.225782 3.410383 9.555919 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138716 8.069424 7.517055 8.391004 33 H 5.746236 5.232938 6.893498 6.470558 7.216644 34 H 6.978746 6.630214 8.243288 7.949888 8.682476 35 H 6.243822 4.595708 7.172040 5.786740 6.984207 36 H 7.691897 6.284342 8.739059 7.523694 8.673369 37 H 6.527506 5.375430 7.590391 6.621014 7.638760 38 H 6.927908 5.493329 7.831221 6.589773 7.690653 39 H 8.742516 7.056206 9.650282 8.145993 9.392191 40 H 11.160580 10.311509 12.408546 11.647652 12.640893 41 H 11.164989 9.507456 12.113426 10.597359 11.862706 42 H 9.275032 8.864441 10.475329 10.112724 10.866510 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868454 8.761793 10.700654 9.684702 10.623050 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542916 3.312228 0.000000 34 H 10.058497 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943149 2.496472 4.740449 4.513671 1.773203 37 H 8.929658 2.487164 4.911738 4.842335 1.770642 38 H 8.877676 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310620 4.500695 4.652961 3.455200 40 H 14.000043 4.536776 6.138609 4.708168 6.439258 41 H 13.013254 5.809566 6.567533 6.204946 5.485708 42 H 12.184131 4.674071 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584695 5.188155 5.963969 44 H 11.679576 6.869986 4.781295 5.187250 7.118223 45 H 4.580053 6.829907 5.822404 6.886258 6.743327 46 H 4.593948 5.574520 4.861676 6.218395 3.671024 47 H 2.674326 8.946702 7.719853 9.030243 8.213130 48 H 2.673213 8.048686 7.041228 8.551437 5.968591 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116938 4.647602 2.381580 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479451 6.245563 4.718337 2.499416 4.300262 42 H 6.157946 6.977199 4.550684 5.270001 4.180370 43 H 6.856123 5.696425 6.559555 8.254943 9.368411 44 H 7.139461 8.291783 3.748843 4.557413 6.651519 45 H 8.034285 6.818256 7.356712 9.205898 11.167298 46 H 5.409355 4.673325 4.710955 6.088206 9.580727 47 H 9.744485 8.545447 8.813019 10.686975 13.296084 48 H 7.740084 6.971227 6.776935 8.169664 12.013953 41 42 43 44 45 41 H 0.000000 42 H 6.035465 0.000000 43 H 10.423337 7.520674 0.000000 44 H 5.466327 4.165387 9.284467 0.000000 45 H 11.572418 9.170734 2.215658 10.156762 0.000000 46 H 8.519712 8.394418 4.799358 8.135891 4.297713 47 H 13.148643 11.230417 4.669997 11.550431 2.454574 48 H 10.575239 10.625110 6.335720 9.833315 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594234 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 3101.9881986481 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3367 438. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2051 113. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.22D-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 -0.000000371 -0.000004190 -0.000002025 2 9 -0.000000210 -0.000003080 -0.000002029 3 9 0.000000383 0.000002028 -0.000002545 4 8 0.000000196 0.000001847 0.000000700 5 7 -0.000000130 -0.000001720 0.000003052 6 7 0.000000079 -0.000000247 -0.000001226 7 7 -0.000000158 0.000000314 0.000004317 8 7 -0.000000265 -0.000001627 0.000004964 9 7 0.000000169 0.000003315 0.000002618 10 6 0.000000079 0.000000070 -0.000000320 11 6 0.000000039 -0.000000486 -0.000002430 12 6 -0.000000240 -0.000001898 0.000001259 13 6 0.000000150 0.000000608 -0.000000950 14 6 0.000000302 0.000001482 -0.000003880 15 6 -0.000000010 -0.000001394 -0.000001842 16 6 -0.000000145 -0.000001006 -0.000001738 17 6 0.000000181 0.000002672 -0.000000782 18 6 -0.000000260 -0.000001553 -0.000000840 19 6 0.000000004 -0.000000550 -0.000002409 20 6 0.000000337 0.000003160 -0.000001124 21 6 -0.000000531 -0.000002513 0.000003488 22 6 -0.000000313 -0.000003749 -0.000001191 23 6 0.000000240 0.000001565 -0.000002106 24 6 -0.000000078 -0.000000540 -0.000000076 25 6 -0.000000293 0.000000040 0.000005651 26 6 -0.000000085 -0.000001753 0.000000353 27 6 0.000000194 0.000001750 0.000000078 28 6 -0.000000078 -0.000000770 0.000000838 29 6 0.000000414 0.000002757 0.000000986 30 6 0.000000105 0.000001478 0.000001294 31 6 0.000000064 0.000002460 0.000002063 32 1 -0.000000082 -0.000001776 -0.000003238 33 1 -0.000000253 -0.000002007 0.000001988 34 1 -0.000000381 -0.000003459 0.000000539 35 1 0.000000399 0.000002791 -0.000003027 36 1 0.000000362 0.000002139 -0.000004293 37 1 0.000000309 0.000001081 -0.000005368 38 1 0.000000095 0.000001975 0.000002204 39 1 0.000000404 0.000003910 0.000000021 40 1 -0.000000066 -0.000001821 -0.000003021 41 1 0.000000537 0.000004808 -0.000000934 42 1 -0.000000530 -0.000004122 0.000002682 43 1 -0.000000467 -0.000005066 -0.000001025 44 1 -0.000000114 0.000001202 0.000006853 45 1 -0.000000377 -0.000003539 0.000000156 46 1 0.000000254 0.000002700 -0.000000133 47 1 -0.000000258 -0.000001775 0.000001333 48 1 0.000000399 0.000004487 0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006853 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000035 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 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 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00292 0.00421 0.00548 Eigenvalues --- 0.00731 0.00980 0.01355 0.01430 0.01529 Eigenvalues --- 0.01574 0.01805 0.01913 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02127 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02417 Eigenvalues --- 0.02466 0.02513 0.02861 0.03616 0.04012 Eigenvalues --- 0.04910 0.05008 0.05175 0.05485 0.05629 Eigenvalues --- 0.05678 0.05856 0.06503 0.06796 0.07095 Eigenvalues --- 0.07908 0.08128 0.08415 0.09297 0.12635 Eigenvalues --- 0.14412 0.14648 0.15579 0.15983 0.15998 Eigenvalues --- 0.16000 0.16004 0.16009 0.16011 0.16020 Eigenvalues --- 0.16033 0.16052 0.16120 0.16387 0.17259 Eigenvalues --- 0.17672 0.19374 0.19437 0.20317 0.21878 Eigenvalues --- 0.22462 0.22729 0.23260 0.23784 0.23919 Eigenvalues --- 0.24283 0.24322 0.24830 0.24957 0.24973 Eigenvalues --- 0.25080 0.25702 0.26009 0.26625 0.26982 Eigenvalues --- 0.27770 0.29144 0.29442 0.30467 0.31962 Eigenvalues --- 0.32456 0.32968 0.33836 0.34196 0.34467 Eigenvalues --- 0.34525 0.34566 0.34615 0.35002 0.35286 Eigenvalues --- 0.35346 0.35375 0.35421 0.35540 0.35585 Eigenvalues --- 0.35662 0.35866 0.35921 0.36218 0.36693 Eigenvalues --- 0.37206 0.41630 0.41810 0.42196 0.42542 Eigenvalues --- 0.42870 0.43301 0.44719 0.45213 0.45607 Eigenvalues --- 0.46447 0.46684 0.46943 0.47230 0.47521 Eigenvalues --- 0.47855 0.48192 0.48853 0.50648 0.50906 Eigenvalues --- 0.52214 0.53036 0.55023 0.55275 0.59925 Eigenvalues --- 0.62433 0.63316 1.22153 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.68858057D-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= 1.32774900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000534 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 0.00000 0.00000 0.00000 0.00000 2.01553 A67 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D2 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 -0.00000 0.00000 -0.00000 -0.00000 3.00415 D9 0.01596 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 0.00000 0.00000 -0.00000 -0.00000 -1.03730 D11 1.04811 -0.00000 0.00000 -0.00000 -0.00000 1.04811 D12 3.10288 0.00000 0.00000 0.00000 0.00000 3.10288 D13 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 D14 -2.28233 -0.00000 0.00000 -0.00000 -0.00000 -2.28233 D15 -0.22756 0.00000 0.00000 -0.00000 -0.00000 -0.22756 D16 -0.02274 0.00000 0.00000 0.00000 0.00000 -0.02274 D17 3.12887 0.00000 0.00000 0.00000 0.00000 3.12887 D18 -2.99062 0.00000 0.00000 0.00000 0.00000 -2.99062 D19 0.16099 0.00000 0.00000 0.00000 0.00000 0.16100 D20 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D21 3.13011 -0.00000 0.00000 -0.00000 -0.00000 3.13011 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D23 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D24 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D25 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D26 0.01830 -0.00000 0.00000 -0.00000 -0.00000 0.01830 D27 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D30 -0.94972 -0.00000 0.00000 0.00000 0.00000 -0.94972 D31 1.21961 -0.00000 0.00000 0.00000 0.00000 1.21961 D32 -3.01817 -0.00000 0.00000 0.00000 0.00000 -3.01817 D33 -3.00912 0.00000 0.00000 0.00000 0.00000 -3.00912 D34 -0.83979 0.00000 0.00000 0.00000 0.00000 -0.83979 D35 1.20561 0.00000 0.00000 0.00000 0.00000 1.20561 D36 1.14681 0.00000 0.00000 0.00000 0.00000 1.14681 D37 -2.96705 0.00000 0.00000 0.00000 0.00000 -2.96705 D38 -0.92165 0.00000 0.00000 0.00000 0.00000 -0.92165 D39 1.28156 -0.00000 0.00000 -0.00000 -0.00000 1.28156 D40 -0.80507 0.00000 0.00000 -0.00000 -0.00000 -0.80507 D41 -2.90662 -0.00000 0.00000 -0.00000 -0.00000 -2.90662 D42 -2.96334 -0.00000 0.00000 -0.00000 -0.00000 -2.96334 D43 1.23322 -0.00000 0.00000 -0.00000 -0.00000 1.23321 D44 -0.86833 -0.00000 0.00000 -0.00000 -0.00000 -0.86833 D45 -0.84411 -0.00000 0.00000 -0.00000 -0.00000 -0.84411 D46 -2.93074 0.00000 0.00000 -0.00000 -0.00000 -2.93074 D47 1.25090 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00492 D85 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D86 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 D87 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D88 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13589 0.00000 0.00000 0.00001 0.00001 3.13589 D90 -0.00609 0.00000 0.00000 0.00001 0.00001 -0.00609 D91 -0.01013 0.00000 0.00000 0.00001 0.00001 -0.01012 D92 3.13108 0.00000 0.00000 0.00001 0.00001 3.13108 D93 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D94 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D98 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D99 -0.00202 0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D102 -0.00239 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? 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=-6.869344D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992499 -1.519584 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029989 2.790302 -0.216732 8 7 0 -3.936927 3.410367 0.845887 9 7 0 8.793498 0.589427 -1.734732 10 6 0 -1.523647 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411121 -0.971223 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363460 -2.154537 21 6 0 -3.398353 2.372217 1.469225 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795931 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173475 26 6 0 5.138160 -0.428332 1.262852 27 6 0 4.130930 -0.412516 -0.931876 28 6 0 6.369391 -0.129020 0.707638 29 6 0 5.357837 -0.113190 -1.499509 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754766 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751781 -2.572785 -1.400850 37 1 0 -0.343380 -3.382356 -0.695411 38 1 0 -1.066910 1.333379 -1.264872 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107012 -0.188738 -3.168407 42 1 0 -3.781569 1.871231 2.347614 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188792 4.403062 -0.906444 45 1 0 5.064399 -0.547706 2.339266 46 1 0 3.252311 -0.524461 -1.557673 47 1 0 7.243063 -0.017193 1.340813 48 1 0 5.449592 0.010669 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418312 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806093 4.560959 6.340226 2.860175 1.361090 8 N 6.986250 4.555408 5.835244 4.800086 2.196716 9 N 9.349465 12.932338 15.822716 9.618484 11.437864 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124516 6.377626 2.386770 3.823022 12 C 3.503032 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731331 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763888 3.429828 5.732157 4.209024 1.345714 22 C 1.710461 6.013590 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774632 25 C 6.932059 5.056358 6.174714 4.065195 2.089829 26 C 4.688126 8.733157 12.415589 6.487234 7.791363 27 C 4.985196 8.161009 11.110125 5.011766 7.058596 28 C 6.063033 10.023993 13.530393 7.444160 8.884436 29 C 6.297778 9.528035 12.337698 6.194306 8.246855 30 C 6.763945 10.390589 13.503634 7.325429 9.096809 31 C 8.182724 11.783208 14.765584 8.563174 10.367121 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901496 2.519171 5.198592 36 H 4.846536 3.917977 5.432953 3.122846 5.125808 37 H 3.965151 4.653498 7.072333 3.840563 5.918630 38 H 5.098156 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636792 2.990636 5.760680 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059231 6.604786 4.669154 3.130835 45 H 4.405428 8.662063 12.625276 6.919264 7.888375 46 H 4.927606 7.578858 10.211584 4.179186 6.524341 47 H 6.756441 10.859643 14.509745 8.451435 9.721349 48 H 7.127399 10.037102 12.483144 6.418971 8.668491 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148814 13.292142 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138377 4.253064 12.993421 2.566595 17 C 5.484095 3.631048 4.467596 12.256571 2.548475 18 C 1.377935 6.116900 7.904878 6.863498 4.428013 19 C 6.872886 5.024723 4.696084 14.280176 3.858789 20 C 6.819274 4.603295 4.892102 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194949 4.979876 14.531088 4.325238 24 C 2.452588 6.937156 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340841 4.068920 26 C 3.742588 7.995694 9.862387 4.835581 6.806983 27 C 2.837169 6.980429 9.103032 4.836116 5.720666 28 C 4.878959 8.940162 10.898008 3.515343 7.934957 29 C 4.221679 8.040880 10.213177 3.514650 7.021093 30 C 5.078938 8.968042 11.067228 2.592875 8.036574 31 C 6.469144 10.141212 12.270719 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110525 2.718627 4.223437 9.653358 2.161684 34 H 4.064622 3.309015 3.924238 11.197936 2.202371 35 H 2.751560 5.345386 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837746 10.016876 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242336 3.560175 4.832846 11.546662 2.715847 40 H 7.614630 5.835359 5.195040 15.125445 4.720079 41 H 7.550462 5.201456 5.516993 13.995898 4.713407 42 H 6.478839 3.238610 2.155982 13.283105 3.897698 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321436 2.102266 2.148445 12.601792 4.909997 45 H 4.100889 8.246561 9.945873 5.638858 7.038923 46 H 2.460554 6.378752 8.540792 5.654808 5.005806 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320128 10.552556 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463752 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042649 7.130992 5.283539 4.131420 28 C 7.355512 7.864163 9.434608 7.671556 5.972226 29 C 6.590226 7.322477 8.409751 6.556355 5.515669 30 C 7.549007 8.152076 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752560 8.532904 6.953678 4.842991 46 H 4.581351 5.543490 6.331371 4.472239 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833651 8.699382 6.854884 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127915 6.923521 4.113617 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128953 7.413986 5.155742 4.760372 26 C 9.123563 9.107738 2.503404 10.489832 10.477927 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860079 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202143 35 H 4.539353 3.777872 4.083896 5.555850 4.933736 36 H 3.349694 2.966041 5.334029 4.133216 3.812909 37 H 4.556414 4.597008 4.285215 5.520690 5.550462 38 H 3.973922 2.854279 4.934474 5.021097 4.166347 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307300 4.621232 7.160112 3.950651 5.121864 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447494 4.658550 8.147609 5.912387 5.173678 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042702 47 H 11.247788 11.132234 4.647639 12.615165 12.512765 48 H 9.894482 8.925785 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663843 5.218622 8.240856 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261216 27 C 8.379148 3.777843 9.802797 1.404032 8.284845 28 C 10.111629 4.392845 12.196991 2.426376 10.191834 29 C 9.574002 4.954290 11.044420 2.426678 9.309571 30 C 10.387379 5.210117 12.189878 2.806850 10.221499 31 C 11.661010 6.609103 13.463824 4.230265 11.360631 32 H 4.769389 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776652 6.106608 4.770195 3.893247 34 H 2.650192 4.433256 5.189380 6.035043 4.135253 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299432 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064186 5.679999 3.226883 39 H 4.612225 7.203450 3.373450 7.386033 4.188985 40 H 4.580898 8.529222 2.162871 10.014058 5.866172 41 H 5.566475 9.384011 2.144896 9.807552 5.255284 42 H 1.081392 6.871799 4.810558 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506092 5.763712 8.848841 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476081 46 H 7.860292 4.051100 8.925170 2.148091 7.682230 47 H 10.907132 5.049339 13.172447 3.409734 11.037112 48 H 10.010301 5.899637 11.225780 3.410383 9.555901 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746236 5.232930 6.893497 6.470550 7.216639 34 H 6.978748 6.630210 8.243289 7.949884 8.682474 35 H 6.243821 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739059 7.523697 8.673370 37 H 6.527506 5.375436 7.590392 6.621020 7.638763 38 H 6.927909 5.493321 7.831219 6.589765 7.690648 39 H 8.742518 7.056204 9.650284 8.145991 9.392191 40 H 11.160580 10.311508 12.408546 11.647650 12.640891 41 H 11.164991 9.507456 12.113428 10.597359 11.862706 42 H 9.275034 8.864434 10.475329 10.112716 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868452 8.761779 10.700650 9.684686 10.623039 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542910 3.312227 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560993 3.493458 3.464485 39 H 10.550664 4.310622 4.500695 4.652960 3.455205 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013254 5.809567 6.567533 6.204943 5.485713 42 H 12.184125 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679563 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822408 6.886262 6.743325 46 H 4.593947 5.574520 4.861665 6.218388 3.671027 47 H 2.674325 8.946702 7.719854 9.030246 8.213129 48 H 2.673213 8.048687 7.041218 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116942 4.647605 2.381580 0.000000 40 H 4.947232 6.184765 5.997772 4.953095 0.000000 41 H 4.479455 6.245567 4.718338 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269996 4.180371 43 H 6.856123 5.696425 6.559554 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557407 6.651524 45 H 8.034284 6.818253 7.356715 9.205902 11.167298 46 H 5.409359 4.673335 4.710943 6.088202 9.580725 47 H 9.744485 8.545447 8.813019 10.686978 13.296084 48 H 7.740087 6.971235 6.776924 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466322 4.165387 9.284466 0.000000 45 H 11.572421 9.170740 2.215658 10.156767 0.000000 46 H 8.519711 8.394408 4.799358 8.135872 4.297713 47 H 13.148645 11.230419 4.669997 11.550430 2.454574 48 H 10.575238 10.625099 6.335721 9.833293 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882812178 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2380 2241. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000328 -0.000004215 -0.000002015 2 9 -0.000000203 -0.000003058 -0.000002007 3 9 0.000000387 0.000002024 -0.000002545 4 8 0.000000151 0.000001812 0.000000688 5 7 -0.000000060 -0.000001601 0.000002953 6 7 0.000000072 -0.000000236 -0.000001224 7 7 -0.000000205 0.000000263 0.000004331 8 7 -0.000000306 -0.000001562 0.000004962 9 7 0.000000158 0.000003310 0.000002625 10 6 0.000000102 0.000000069 -0.000000300 11 6 0.000000017 -0.000000514 -0.000002435 12 6 -0.000000246 -0.000001909 0.000001303 13 6 0.000000226 0.000000601 -0.000000929 14 6 0.000000304 0.000001501 -0.000003859 15 6 -0.000000028 -0.000001373 -0.000001876 16 6 -0.000000141 -0.000001021 -0.000001763 17 6 0.000000163 0.000002675 -0.000000810 18 6 -0.000000245 -0.000001588 -0.000000845 19 6 -0.000000032 -0.000000551 -0.000002437 20 6 0.000000350 0.000003158 -0.000001100 21 6 -0.000000591 -0.000002557 0.000003539 22 6 -0.000000333 -0.000003717 -0.000001191 23 6 0.000000236 0.000001572 -0.000002094 24 6 -0.000000101 -0.000000542 -0.000000084 25 6 -0.000000223 -0.000000049 0.000005709 26 6 -0.000000098 -0.000001768 0.000000394 27 6 0.000000165 0.000001752 0.000000106 28 6 -0.000000088 -0.000000784 0.000000916 29 6 0.000000322 0.000002757 0.000000915 30 6 0.000000041 0.000001456 0.000001346 31 6 0.000000278 0.000002518 0.000001958 32 1 -0.000000078 -0.000001770 -0.000003248 33 1 -0.000000268 -0.000001998 0.000001993 34 1 -0.000000385 -0.000003448 0.000000535 35 1 0.000000401 0.000002790 -0.000003040 36 1 0.000000357 0.000002142 -0.000004291 37 1 0.000000310 0.000001080 -0.000005371 38 1 0.000000092 0.000001995 0.000002176 39 1 0.000000420 0.000003913 0.000000025 40 1 -0.000000054 -0.000001821 -0.000003014 41 1 0.000000542 0.000004809 -0.000000938 42 1 -0.000000521 -0.000004139 0.000002663 43 1 -0.000000480 -0.000005066 -0.000001028 44 1 -0.000000118 0.000001223 0.000006843 45 1 -0.000000374 -0.000003529 0.000000135 46 1 0.000000262 0.000002691 -0.000000129 47 1 -0.000000249 -0.000001774 0.000001355 48 1 0.000000396 0.000004479 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006843 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000029 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 20 21 51 Trust test= 0.00D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00295 0.00421 0.00549 Eigenvalues --- 0.00731 0.00979 0.01360 0.01430 0.01528 Eigenvalues --- 0.01574 0.01804 0.01913 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02128 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02420 Eigenvalues --- 0.02466 0.02510 0.02857 0.03622 0.04014 Eigenvalues --- 0.04908 0.05003 0.05173 0.05483 0.05629 Eigenvalues --- 0.05678 0.05858 0.06495 0.06802 0.07098 Eigenvalues --- 0.07924 0.08130 0.08414 0.09299 0.12633 Eigenvalues --- 0.14401 0.14670 0.15560 0.15985 0.15998 Eigenvalues --- 0.16000 0.16004 0.16010 0.16012 0.16020 Eigenvalues --- 0.16039 0.16052 0.16115 0.16397 0.17255 Eigenvalues --- 0.17653 0.19376 0.19504 0.20323 0.21874 Eigenvalues --- 0.22471 0.22731 0.23256 0.23784 0.23910 Eigenvalues --- 0.24285 0.24315 0.24826 0.24956 0.24972 Eigenvalues --- 0.25083 0.25710 0.26003 0.26605 0.26995 Eigenvalues --- 0.27776 0.29177 0.29426 0.30439 0.31981 Eigenvalues --- 0.32504 0.32982 0.33811 0.34197 0.34467 Eigenvalues --- 0.34527 0.34568 0.34613 0.35015 0.35280 Eigenvalues --- 0.35343 0.35376 0.35420 0.35540 0.35579 Eigenvalues --- 0.35662 0.35840 0.35923 0.36251 0.36697 Eigenvalues --- 0.37113 0.41587 0.41902 0.42194 0.42648 Eigenvalues --- 0.42784 0.43283 0.44693 0.45226 0.45722 Eigenvalues --- 0.46640 0.46724 0.46963 0.47293 0.47517 Eigenvalues --- 0.47827 0.48268 0.48855 0.50622 0.50920 Eigenvalues --- 0.52296 0.53044 0.55058 0.55299 0.59995 Eigenvalues --- 0.62424 0.63318 1.22081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.18430233D-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= 1.32311379D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000171 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 -0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89785 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 0.00000 0.00000 2.09781 A84 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D2 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13643 -0.00000 0.00000 0.00000 0.00000 -3.13643 D5 -2.87903 -0.00000 0.00000 -0.00000 -0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 -0.00000 -0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 -0.00000 -0.00000 1.31909 D8 3.00415 -0.00000 0.00000 -0.00000 -0.00000 3.00415 D9 0.01596 0.00000 0.00000 0.00000 0.00000 0.01596 D10 -1.03730 0.00000 0.00000 -0.00000 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0.00000 3.13966 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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=-3.487481D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457130 2.590300 2 9 0 -3.561218 -1.044535 1.720198 3 9 0 -6.948468 -0.992499 -1.519587 4 8 0 -0.807965 0.396977 -1.196143 5 7 0 -2.255498 1.996878 0.865946 6 7 0 1.600500 -1.023720 0.196346 7 7 0 -2.029990 2.790303 -0.216730 8 7 0 -3.936930 3.410365 0.845888 9 7 0 8.793498 0.589426 -1.734734 10 6 0 -1.523646 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088579 13 6 0 -2.985993 -0.386917 -0.484876 14 6 0 -0.759859 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857778 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439741 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123075 20 6 0 -4.766595 -0.363460 -2.154538 21 6 0 -3.398356 2.372216 1.469225 22 6 0 2.417463 -1.094120 2.365327 23 6 0 -5.661035 -0.795930 -1.187260 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173473 26 6 0 5.138160 -0.428331 1.262852 27 6 0 4.130930 -0.412518 -0.931876 28 6 0 6.369392 -0.129020 0.707637 29 6 0 5.357838 -0.113193 -1.499510 30 6 0 6.490291 0.031070 -0.682843 31 6 0 7.754767 0.337876 -1.259977 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386719 1.149851 1.197312 34 1 0 -1.753143 0.369436 2.022096 35 1 0 -0.119315 -1.965824 -1.733875 36 1 0 -1.751781 -2.572784 -1.400849 37 1 0 -0.343380 -3.382355 -0.695411 38 1 0 -1.066911 1.333380 -1.264871 39 1 0 -2.718392 0.168888 -2.525223 40 1 0 -5.976047 -1.367666 0.874753 41 1 0 -5.107010 -0.188738 -3.168409 42 1 0 -3.781572 1.871228 2.347614 43 1 0 3.091540 -1.057680 3.209262 44 1 0 -3.188794 4.403062 -0.906442 45 1 0 5.064399 -0.547703 2.339266 46 1 0 3.252312 -0.524465 -1.557673 47 1 0 7.243064 -0.017191 1.340812 48 1 0 5.449592 0.010665 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498563 4.261855 6.304050 0.000000 5 N 4.899377 3.418310 6.054016 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123797 4.943793 7 N 5.806093 4.560958 6.340225 2.860175 1.361090 8 N 6.986250 4.555405 5.835242 4.800085 2.196717 9 N 9.349465 12.932340 15.822715 9.618483 11.437866 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837431 3.124518 6.377626 2.386770 3.823022 12 C 3.503032 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835634 14 C 3.988495 4.118120 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209458 1.357133 3.592699 3.735804 3.312271 17 C 6.203069 3.617827 3.614965 2.755113 3.621072 18 C 2.543161 6.290645 9.970321 4.343083 5.731332 19 C 6.531899 2.340440 2.347468 4.869726 4.339877 20 C 7.366536 4.114654 2.357843 4.143372 4.582589 21 C 5.763888 3.429825 5.732155 4.209023 1.345715 22 C 1.710460 6.013592 10.140196 5.030987 5.799912 23 C 7.480103 3.595045 1.344085 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174412 6.774634 25 C 6.932058 5.056356 6.174713 4.065195 2.089829 26 C 4.688127 8.733159 12.415589 6.487233 7.791364 27 C 4.985196 8.161010 11.110124 5.011767 7.058599 28 C 6.063033 10.023995 13.530393 7.444159 8.884437 29 C 6.297778 9.528037 12.337697 6.194306 8.246858 30 C 6.763945 10.390591 13.503633 7.325429 9.096811 31 C 8.182725 11.783209 14.765582 8.563174 10.367123 32 H 2.792926 2.385758 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433490 3.354278 2.058545 35 H 4.442131 4.962469 6.901494 2.519171 5.198592 36 H 4.846536 3.917977 5.432952 3.122847 5.125808 37 H 3.965152 4.653499 7.072332 3.840563 5.918630 38 H 5.098156 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495148 4.500408 2.338420 3.880186 40 H 6.952790 2.578873 2.611363 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636793 2.990633 5.760678 4.855303 2.130734 43 H 2.444027 6.817381 11.098109 6.060508 6.588798 44 H 7.884880 6.059229 6.604785 4.669154 3.130835 45 H 4.405428 8.662065 12.625275 6.919263 7.888375 46 H 4.927606 7.578859 10.211583 4.179187 6.524344 47 H 6.756442 10.859645 14.509745 8.451434 9.721350 48 H 7.127399 10.037103 12.483142 6.418971 8.668495 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148816 13.292145 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545998 13 C 4.680330 3.328749 4.134558 11.885781 1.529509 14 C 2.976473 5.407151 6.876435 10.042553 2.541766 15 C 1.301291 4.945037 6.489881 8.878566 2.539430 16 C 5.548574 4.138376 4.253062 12.993421 2.566596 17 C 5.484094 3.631048 4.467596 12.256569 2.548475 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024722 4.696081 14.280176 3.858790 20 C 6.819273 4.603295 4.892101 13.600013 3.841542 21 C 6.175852 2.211259 1.325280 12.731261 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979874 14.531087 4.325238 24 C 2.452588 6.937157 8.888709 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995695 9.862389 4.835581 6.806982 27 C 2.837169 6.980432 9.103035 4.836116 5.720667 28 C 4.878959 8.940163 10.898010 3.515342 7.934956 29 C 4.221679 8.040883 10.213181 3.514650 7.021094 30 C 5.078938 8.968044 11.067231 2.592875 8.036574 31 C 6.469144 10.141214 12.270722 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110527 2.718627 4.223437 9.653360 2.161684 34 H 4.064624 3.309015 3.924238 11.197938 2.202371 35 H 2.751559 5.345386 7.080450 9.271869 2.816164 36 H 4.023483 5.499294 6.754316 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016875 3.494605 38 H 3.847877 2.036846 4.123855 9.899591 1.933668 39 H 5.242335 3.560176 4.832846 11.546660 2.715847 40 H 7.614630 5.835358 5.195037 15.125445 4.720079 41 H 7.550461 5.201456 5.516992 13.995896 4.713406 42 H 6.478840 3.238610 2.155983 13.283109 3.897697 43 H 3.361847 7.264603 8.657272 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601795 4.909997 45 H 4.100890 8.246560 9.945874 5.638858 7.038922 46 H 2.460553 6.378755 8.540796 5.654808 5.005807 47 H 5.844778 9.813128 11.704074 3.497258 8.886350 48 H 4.853571 8.320132 10.552560 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842986 5.841967 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406079 5.983122 5.409424 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639587 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686682 8.310122 6.611292 4.721901 27 C 5.226541 6.042651 7.130992 5.283538 4.131420 28 C 7.355512 7.864165 9.434607 7.671556 5.972226 29 C 6.590226 7.322479 8.409751 6.556354 5.515669 30 C 7.549007 8.152078 9.487563 7.655857 6.312835 31 C 8.920467 9.489957 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894287 4.204529 3.054401 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630722 6.493328 41 H 5.620949 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708796 6.203541 5.551299 43 H 4.942765 5.336148 7.143737 5.843076 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752560 8.532903 6.953678 4.842992 46 H 4.581350 5.543493 6.331371 4.472238 3.732724 47 H 8.292673 8.714799 10.397280 8.667363 6.866172 48 H 7.060263 7.833654 8.699382 6.854882 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127914 6.923523 4.113615 4.742115 22 C 6.648668 7.239594 1.376698 8.009934 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287157 9.147580 25 C 4.566206 4.128953 7.413987 5.155740 4.760372 26 C 9.123564 9.107737 2.503405 10.489832 10.477926 27 C 8.195543 7.622832 2.482200 9.482272 8.981272 28 C 10.335560 10.121415 3.772486 11.691092 11.500313 29 C 9.522873 8.802422 3.759234 10.792268 10.148686 30 C 10.524077 9.993137 4.270644 11.837827 11.359534 31 C 11.873219 11.218163 5.694047 13.171560 12.572852 32 H 2.771975 3.860079 4.307505 4.003368 4.834077 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724658 4.237560 5.202144 35 H 4.539352 3.777870 4.083896 5.555849 4.933735 36 H 3.349693 2.966040 5.334028 4.133215 3.812907 37 H 4.556414 4.597007 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934474 5.021096 4.166346 39 H 3.352851 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307297 4.621231 7.160114 3.950648 5.121862 43 H 7.561722 8.271441 2.221415 8.914805 9.539527 44 H 5.447492 4.658550 8.147610 5.912385 5.173677 45 H 9.206792 9.460039 2.733649 10.582460 10.810951 46 H 7.468713 6.705639 2.674490 8.703320 8.042700 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894482 8.925784 4.628871 11.104676 10.231614 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713150 8.830172 0.000000 24 C 8.026603 2.531918 9.800241 0.000000 25 C 2.087875 7.663844 5.218620 8.240858 0.000000 26 C 8.986532 3.010136 11.079747 1.404559 9.261217 27 C 8.379151 3.777843 9.802796 1.404032 8.284848 28 C 10.111631 4.392846 12.196990 2.426376 10.191836 29 C 9.574005 4.954290 11.044419 2.426678 9.309574 30 C 10.387382 5.210117 12.189877 2.806850 10.221501 31 C 11.661013 6.609104 13.463823 4.230265 11.360633 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650192 4.433256 5.189380 6.035045 4.135253 35 H 6.311145 4.898834 5.690176 4.866033 6.504187 36 H 5.949921 5.809744 4.299430 6.363400 6.446795 37 H 6.865393 4.714487 5.933714 5.295837 7.529689 38 H 3.740334 5.586767 5.064185 5.679999 3.226883 39 H 4.612225 7.203449 3.373450 7.386031 4.188985 40 H 4.580895 8.529224 2.162871 10.014059 5.866169 41 H 5.566474 9.384010 2.144896 9.807550 5.255284 42 H 1.081392 6.871801 4.810556 8.371956 3.148959 43 H 7.543915 1.080710 9.798239 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848843 1.081007 45 H 8.994505 2.702872 11.293048 2.164293 9.476081 46 H 7.860296 4.051100 8.925170 2.148091 7.682234 47 H 10.907133 5.049339 13.172446 3.409734 11.037113 48 H 10.010305 5.899638 11.225779 3.410383 9.555905 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746237 5.232933 6.893498 6.470553 7.216642 34 H 6.978749 6.630213 8.243290 7.949886 8.682476 35 H 6.243821 4.595709 7.172039 5.786741 6.984207 36 H 7.691896 6.284343 8.739058 7.523696 8.673370 37 H 6.527506 5.375435 7.590391 6.621018 7.638763 38 H 6.927908 5.493323 7.831219 6.589766 7.690648 39 H 8.742517 7.056203 9.650282 8.145989 9.392189 40 H 11.160581 10.311508 12.408547 11.647651 12.640892 41 H 11.164989 9.507454 12.113426 10.597356 11.862704 42 H 9.275036 8.864437 10.475332 10.112719 10.866509 43 H 2.893657 4.318054 4.226683 5.310433 5.280660 44 H 9.868453 8.761782 10.700651 9.684689 10.623041 45 H 1.085522 3.404411 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542913 3.312227 0.000000 34 H 10.058496 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286117 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929660 2.487164 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560994 3.493459 3.464485 39 H 10.550661 4.310622 4.500695 4.652960 3.455203 40 H 14.000042 4.536777 6.138609 4.708167 6.439258 41 H 13.013252 5.809567 6.567533 6.204943 5.485711 42 H 12.184129 4.674072 3.656311 2.544772 6.692806 43 H 6.608129 5.157158 4.584694 5.188157 5.963969 44 H 11.679565 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829908 5.822408 6.886263 6.743325 46 H 4.593948 5.574520 4.861668 6.218391 3.671026 47 H 2.674325 8.946703 7.719855 9.030247 8.213129 48 H 2.673213 8.048687 7.041221 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647604 2.381579 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157944 6.977199 4.550683 5.269996 4.180367 43 H 6.856123 5.696426 6.559554 8.254944 9.368413 44 H 7.139459 8.291782 3.748841 4.557408 6.651521 45 H 8.034284 6.818254 7.356714 9.205900 11.167300 46 H 5.409357 4.673332 4.710945 6.088201 9.580725 47 H 9.744485 8.545447 8.813019 10.686976 13.296085 48 H 7.740086 6.971233 6.776926 8.169659 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035458 0.000000 43 H 10.423338 7.520678 0.000000 44 H 5.466322 4.165387 9.284466 0.000000 45 H 11.572420 9.170742 2.215659 10.156766 0.000000 46 H 8.519709 8.394411 4.799358 8.135875 4.297713 47 H 13.148643 11.230421 4.669997 11.550430 2.454574 48 H 10.575235 10.625103 6.335721 9.833297 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882809482 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1332 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2395 719. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000339 -0.000004191 -0.000002061 2 9 -0.000000226 -0.000003058 -0.000002093 3 9 0.000000306 0.000002017 -0.000002571 4 8 0.000000187 0.000001862 0.000000712 5 7 -0.000000318 -0.000001589 0.000003120 6 7 0.000000047 -0.000000254 -0.000001216 7 7 -0.000000114 0.000000247 0.000004328 8 7 -0.000000310 -0.000001733 0.000005121 9 7 0.000000264 0.000003332 0.000002573 10 6 0.000000018 0.000000040 -0.000000322 11 6 0.000000037 -0.000000496 -0.000002414 12 6 -0.000000215 -0.000001922 0.000001291 13 6 0.000000083 0.000000572 -0.000000904 14 6 0.000000299 0.000001501 -0.000003863 15 6 -0.000000105 -0.000001405 -0.000001856 16 6 -0.000000046 -0.000000981 -0.000001829 17 6 0.000000282 0.000002666 -0.000000664 18 6 -0.000000094 -0.000001527 -0.000000824 19 6 0.000000034 -0.000000552 -0.000002373 20 6 0.000000358 0.000003180 -0.000001182 21 6 -0.000000464 -0.000002581 0.000003514 22 6 -0.000000327 -0.000003741 -0.000001216 23 6 0.000000218 0.000001544 -0.000002028 24 6 -0.000000038 -0.000000525 -0.000000095 25 6 -0.000000210 0.000000066 0.000005556 26 6 -0.000000238 -0.000001777 0.000000317 27 6 0.000000161 0.000001725 0.000000232 28 6 -0.000000131 -0.000000796 0.000001087 29 6 0.000000186 0.000002721 0.000000842 30 6 0.000000081 0.000001473 0.000001300 31 6 0.000000219 0.000002504 0.000001993 32 1 -0.000000056 -0.000001757 -0.000003261 33 1 -0.000000275 -0.000001997 0.000001994 34 1 -0.000000368 -0.000003433 0.000000495 35 1 0.000000392 0.000002780 -0.000003033 36 1 0.000000379 0.000002140 -0.000004287 37 1 0.000000312 0.000001078 -0.000005375 38 1 0.000000112 0.000001964 0.000002187 39 1 0.000000399 0.000003907 0.000000017 40 1 -0.000000064 -0.000001822 -0.000003019 41 1 0.000000522 0.000004812 -0.000000967 42 1 -0.000000484 -0.000004073 0.000002579 43 1 -0.000000478 -0.000005068 -0.000001039 44 1 -0.000000128 0.000001255 0.000006813 45 1 -0.000000357 -0.000003534 0.000000113 46 1 0.000000287 0.000002706 -0.000000133 47 1 -0.000000216 -0.000001774 0.000001351 48 1 0.000000415 0.000004494 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006813 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000013 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 20 21 52 Trust test= 0.00D+00 RLast= 4.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00294 0.00419 0.00550 Eigenvalues --- 0.00731 0.00981 0.01359 0.01430 0.01529 Eigenvalues --- 0.01574 0.01804 0.01913 0.02030 0.02042 Eigenvalues --- 0.02104 0.02118 0.02128 0.02150 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02419 Eigenvalues --- 0.02466 0.02509 0.02860 0.03627 0.04012 Eigenvalues --- 0.04910 0.05007 0.05176 0.05483 0.05629 Eigenvalues --- 0.05678 0.05857 0.06505 0.06801 0.07097 Eigenvalues --- 0.07909 0.08130 0.08419 0.09295 0.12625 Eigenvalues --- 0.14393 0.14667 0.15540 0.15986 0.15998 Eigenvalues --- 0.16001 0.16004 0.16010 0.16012 0.16022 Eigenvalues --- 0.16044 0.16054 0.16117 0.16394 0.17250 Eigenvalues --- 0.17659 0.19382 0.19468 0.20312 0.21877 Eigenvalues --- 0.22470 0.22728 0.23254 0.23780 0.23897 Eigenvalues --- 0.24290 0.24307 0.24827 0.24955 0.24975 Eigenvalues --- 0.25082 0.25702 0.25998 0.26609 0.27008 Eigenvalues --- 0.27774 0.29174 0.29442 0.30464 0.31975 Eigenvalues --- 0.32558 0.32967 0.33767 0.34200 0.34468 Eigenvalues --- 0.34528 0.34567 0.34607 0.35019 0.35275 Eigenvalues --- 0.35343 0.35376 0.35420 0.35540 0.35575 Eigenvalues --- 0.35661 0.35832 0.35924 0.36256 0.36700 Eigenvalues --- 0.37133 0.41554 0.41895 0.42181 0.42658 Eigenvalues --- 0.42758 0.43319 0.44774 0.45202 0.45774 Eigenvalues --- 0.46644 0.46680 0.46989 0.47279 0.47483 Eigenvalues --- 0.47823 0.48298 0.48824 0.50611 0.51024 Eigenvalues --- 0.52272 0.53047 0.55093 0.55291 0.60018 Eigenvalues --- 0.62453 0.63365 1.22005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.28869047D-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= 1.32706600D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000307 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 3.31803 -0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.515489D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590299 2 9 0 -3.561217 -1.044536 1.720199 3 9 0 -6.948470 -0.992498 -1.519583 4 8 0 -0.807965 0.396975 -1.196145 5 7 0 -2.255496 1.996878 0.865944 6 7 0 1.600500 -1.023720 0.196346 7 7 0 -2.029988 2.790302 -0.216734 8 7 0 -3.936927 3.410367 0.845885 9 7 0 8.793498 0.589429 -1.734732 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249885 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411121 -0.971223 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939267 -0.822877 0.435771 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033545 0.123077 20 6 0 -4.766597 -0.363460 -2.154536 21 6 0 -3.398353 2.372217 1.469223 22 6 0 2.417463 -1.094122 2.365327 23 6 0 -5.661036 -0.795930 -1.187257 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067695 3.617779 -0.173477 26 6 0 5.138160 -0.428334 1.262853 27 6 0 4.130929 -0.412513 -0.931875 28 6 0 6.369392 -0.129022 0.707638 29 6 0 5.357837 -0.113187 -1.499509 30 6 0 6.490291 0.031072 -0.682841 31 6 0 7.754766 0.337879 -1.259976 32 1 0 -1.481428 -1.970429 1.006732 33 1 0 -0.386717 1.149850 1.197309 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965826 -1.733875 36 1 0 -1.751781 -2.572786 -1.400850 37 1 0 -0.343381 -3.382357 -0.695410 38 1 0 -1.066910 1.333378 -1.264873 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874756 41 1 0 -5.107013 -0.188738 -3.168406 42 1 0 -3.781569 1.871231 2.347613 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188792 4.403061 -0.906446 45 1 0 5.064400 -0.547712 2.339266 46 1 0 3.252310 -0.524456 -1.557672 47 1 0 7.243064 -0.017197 1.340813 48 1 0 5.449591 0.010675 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261855 6.304050 0.000000 5 N 4.899377 3.418312 6.054016 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943791 7 N 5.806094 4.560959 6.340225 2.860175 1.361090 8 N 6.986251 4.555408 5.835242 4.800085 2.196716 9 N 9.349465 12.932338 15.822716 9.618483 11.437863 10 C 3.770001 2.880340 5.669311 1.412115 2.464648 11 C 2.837431 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372762 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203070 3.617826 3.614965 2.755113 3.621071 18 C 2.543161 6.290644 9.970322 4.343083 5.731331 19 C 6.531898 2.340440 2.347468 4.869727 4.339878 20 C 7.366536 4.114654 2.357843 4.143373 4.582589 21 C 5.763889 3.429828 5.732155 4.209023 1.345715 22 C 1.710460 6.013590 10.140195 5.030988 5.799912 23 C 7.480103 3.595045 1.344085 4.997539 4.859333 24 C 3.975739 7.678378 11.131057 5.174412 6.774631 25 C 6.932059 5.056358 6.174713 4.065195 2.089829 26 C 4.688127 8.733157 12.415590 6.487235 7.791364 27 C 4.985196 8.161008 11.110125 5.011765 7.058594 28 C 6.063033 10.023993 13.530394 7.444160 8.884436 29 C 6.297778 9.528035 12.337698 6.194305 8.246852 30 C 6.763945 10.390589 13.503634 7.325429 9.096808 31 C 8.182725 11.783208 14.765584 8.563174 10.367119 32 H 2.792925 2.385756 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433489 3.354278 2.058545 35 H 4.442130 4.962468 6.901496 2.519171 5.198591 36 H 4.846536 3.917977 5.432954 3.122846 5.125808 37 H 3.965151 4.653498 7.072333 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495148 4.500408 2.338421 3.880185 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402226 42 H 5.636793 2.990636 5.760678 4.855303 2.130734 43 H 2.444027 6.817378 11.098109 6.060509 6.588798 44 H 7.884881 6.059231 6.604785 4.669153 3.130835 45 H 4.405428 8.662063 12.625276 6.919265 7.888377 46 H 4.927606 7.578857 10.211584 4.179184 6.524337 47 H 6.756442 10.859643 14.509746 8.451436 9.721350 48 H 7.127399 10.037101 12.483143 6.418969 8.668488 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148812 13.292141 0.000000 10 C 3.259168 2.981869 4.402339 10.470674 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659952 2.431540 3.608372 10.605846 1.545998 13 C 4.680331 3.328749 4.134558 11.885782 1.529509 14 C 2.976474 5.407151 6.876435 10.042554 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138377 4.253063 12.993421 2.566596 17 C 5.484095 3.631047 4.467595 12.256571 2.548475 18 C 1.377935 6.116899 7.904878 6.863498 4.428013 19 C 6.872886 5.024723 4.696082 14.280176 3.858790 20 C 6.819275 4.603294 4.892100 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731257 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395685 5.194948 4.979874 14.531088 4.325238 24 C 2.452588 6.937155 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340840 4.068920 26 C 3.742588 7.995695 9.862388 4.835582 6.806983 27 C 2.837169 6.980426 9.103029 4.836116 5.720665 28 C 4.878959 8.940162 10.898009 3.515343 7.934957 29 C 4.221679 8.040877 10.213174 3.514650 7.021092 30 C 5.078938 8.968041 11.067227 2.592875 8.036574 31 C 6.469144 10.141210 12.270718 1.169459 9.362332 32 H 3.324343 4.945942 5.916782 10.938126 2.137609 33 H 3.110525 2.718628 4.223437 9.653356 2.161684 34 H 4.064622 3.309015 3.924238 11.197935 2.202371 35 H 2.751560 5.345385 7.080450 9.271870 2.816164 36 H 4.023484 5.499294 6.754316 11.014263 2.759547 37 H 3.183876 6.416813 7.837746 10.016877 3.494605 38 H 3.847876 2.036846 4.123854 9.899590 1.933668 39 H 5.242337 3.560174 4.832844 11.546662 2.715847 40 H 7.614630 5.835359 5.195039 15.125445 4.720079 41 H 7.550462 5.201454 5.516991 13.995898 4.713407 42 H 6.478839 3.238610 2.155983 13.283104 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321435 2.102266 2.148444 12.601790 4.909997 45 H 4.100890 8.246563 9.945876 5.638858 7.038924 46 H 2.460553 6.378747 8.540788 5.654808 5.005804 47 H 5.844778 9.813129 11.704074 3.497258 8.886351 48 H 4.853571 8.320123 10.552552 3.495725 7.398329 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561177 3.648071 1.396619 3.590789 4.895072 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456039 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155177 21 C 4.798528 2.532145 3.406079 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164983 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686682 8.310123 6.611292 4.721901 27 C 5.226541 6.042647 7.130992 5.283540 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322475 8.409750 6.556356 5.515669 30 C 7.549008 8.152075 9.487564 7.655858 6.312835 31 C 8.920468 9.489955 10.793054 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592662 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718600 3.426271 5.353910 7.006904 42 H 4.941145 2.866207 3.708797 6.203543 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458119 4.455892 4.812770 7.234431 7.034438 45 H 6.337649 6.752562 8.532905 6.953678 4.842991 46 H 4.581351 5.543487 6.331369 4.472241 3.732724 47 H 8.292673 8.714799 10.397281 8.667362 6.866172 48 H 7.060263 7.833649 8.699381 6.854885 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125542 2.427335 0.000000 21 C 3.401358 4.127913 6.923521 4.113616 4.742115 22 C 6.648667 7.239595 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387369 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128952 7.413985 5.155742 4.760370 26 C 9.123563 9.107739 2.503405 10.489832 10.477928 27 C 8.195542 7.622832 2.482200 9.482271 8.981273 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522872 8.802423 3.759234 10.792267 10.148687 30 C 10.524077 9.993138 4.270644 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572854 32 H 2.771975 3.860079 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698077 5.457753 5.719119 34 H 2.952487 4.199792 4.724656 4.237559 5.202143 35 H 4.539353 3.777872 4.083896 5.555850 4.933737 36 H 3.349694 2.966041 5.334029 4.133217 3.812910 37 H 4.556414 4.597008 4.285215 5.520690 5.550462 38 H 3.973922 2.854278 4.934474 5.021097 4.166346 39 H 3.352851 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307299 4.621230 7.160112 3.950650 5.121862 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447493 4.658549 8.147609 5.912386 5.173676 45 H 9.206792 9.460041 2.733649 10.582460 10.810953 46 H 7.468711 6.705638 2.674490 8.703319 8.042701 47 H 11.247788 11.132235 4.647639 12.615165 12.512766 48 H 9.894481 8.925785 4.628871 11.104676 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713150 8.830171 0.000000 24 C 8.026600 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218620 8.240855 0.000000 26 C 8.986531 3.010136 11.079748 1.404559 9.261217 27 C 8.379146 3.777843 9.802796 1.404032 8.284842 28 C 10.111630 4.392846 12.196991 2.426376 10.191835 29 C 9.573999 4.954290 11.044420 2.426678 9.309568 30 C 10.387378 5.210117 12.189878 2.806850 10.221498 31 C 11.661009 6.609104 13.463825 4.230265 11.360629 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770195 3.893247 34 H 2.650192 4.433256 5.189379 6.035043 4.135253 35 H 6.311145 4.898834 5.690178 4.866033 6.504186 36 H 5.949922 5.809744 4.299432 6.363401 6.446795 37 H 6.865393 4.714487 5.933716 5.295839 7.529689 38 H 3.740333 5.586767 5.064185 5.679999 3.226883 39 H 4.612224 7.203451 3.373450 7.386033 4.188983 40 H 4.580897 8.529222 2.162871 10.014058 5.866171 41 H 5.566473 9.384011 2.144896 9.807552 5.255282 42 H 1.081392 6.871799 4.810556 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848841 1.081007 45 H 8.994507 2.702872 11.293049 2.164293 9.476084 46 H 7.860289 4.051100 8.925170 2.148091 7.682225 47 H 10.907133 5.049339 13.172448 3.409734 11.037114 48 H 10.010298 5.899637 11.225780 3.410383 9.555896 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746237 5.232928 6.893497 6.470548 7.216638 34 H 6.978749 6.630209 8.243289 7.949882 8.682474 35 H 6.243821 4.595711 7.172040 5.786743 6.984208 36 H 7.691896 6.284345 8.739059 7.523697 8.673371 37 H 6.527506 5.375438 7.590392 6.621022 7.638764 38 H 6.927910 5.493319 7.831220 6.589763 7.690647 39 H 8.742519 7.056204 9.650285 8.145991 9.392191 40 H 11.160580 10.311507 12.408546 11.647650 12.640891 41 H 11.164992 9.507456 12.113429 10.597358 11.862707 42 H 9.275035 8.864432 10.475330 10.112714 10.866505 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868454 8.761776 10.700651 9.684683 10.623038 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542909 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560993 3.493458 3.464484 39 H 10.550664 4.310622 4.500695 4.652959 3.455206 40 H 14.000042 4.536776 6.138609 4.708166 6.439259 41 H 13.013255 5.809567 6.567533 6.204942 5.485714 42 H 12.184125 4.674073 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679561 6.869986 4.781296 5.187250 7.118220 45 H 4.580052 6.829907 5.822410 6.886264 6.743325 46 H 4.593948 5.574521 4.861661 6.218386 3.671029 47 H 2.674326 8.946702 7.719855 9.030247 8.213129 48 H 2.673213 8.048687 7.041215 8.551429 5.968595 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116942 4.647606 2.381580 0.000000 40 H 4.947233 6.184766 5.997772 4.953095 0.000000 41 H 4.479456 6.245567 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550682 5.269995 4.180370 43 H 6.856123 5.696425 6.559554 8.254945 9.368410 44 H 7.139459 8.291781 3.748840 4.557405 6.651523 45 H 8.034283 6.818252 7.356717 9.205903 11.167299 46 H 5.409360 4.673338 4.710939 6.088201 9.580724 47 H 9.744485 8.545446 8.813021 10.686979 13.296084 48 H 7.740088 6.971237 6.776921 8.169659 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035457 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466320 4.165387 9.284467 0.000000 45 H 11.572422 9.170742 2.215658 10.156770 0.000000 46 H 8.519710 8.394404 4.799358 8.135866 4.297713 47 H 13.148646 11.230421 4.669997 11.550432 2.454574 48 H 10.575237 10.625096 6.335721 9.833288 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594233 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 3101.9883063442 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3344 2805. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000352 -0.000004215 -0.000002096 2 9 -0.000000246 -0.000003035 -0.000002146 3 9 0.000000244 0.000002007 -0.000002589 4 8 0.000000133 0.000001883 0.000000706 5 7 -0.000000307 -0.000001540 0.000003067 6 7 -0.000000046 -0.000000266 -0.000001212 7 7 -0.000000165 0.000000112 0.000004478 8 7 -0.000000427 -0.000001622 0.000005131 9 7 0.000000294 0.000003340 0.000002562 10 6 -0.000000027 0.000000037 -0.000000291 11 6 0.000000054 -0.000000487 -0.000002365 12 6 -0.000000246 -0.000001863 0.000001318 13 6 0.000000037 0.000000551 -0.000000950 14 6 0.000000294 0.000001507 -0.000003858 15 6 -0.000000092 -0.000001394 -0.000001869 16 6 0.000000048 -0.000000959 -0.000001841 17 6 0.000000369 0.000002656 -0.000000543 18 6 -0.000000085 -0.000001550 -0.000000847 19 6 0.000000070 -0.000000560 -0.000002311 20 6 0.000000393 0.000003198 -0.000001235 21 6 -0.000000286 -0.000002698 0.000003435 22 6 -0.000000344 -0.000003725 -0.000001172 23 6 0.000000229 0.000001547 -0.000002020 24 6 -0.000000034 -0.000000529 -0.000000113 25 6 -0.000000168 0.000000084 0.000005520 26 6 -0.000000164 -0.000001769 0.000000325 27 6 0.000000194 0.000001746 0.000000181 28 6 -0.000000106 -0.000000786 0.000000926 29 6 0.000000321 0.000002748 0.000000930 30 6 0.000000185 0.000001493 0.000001262 31 6 -0.000000065 0.000002436 0.000002117 32 1 -0.000000035 -0.000001755 -0.000003283 33 1 -0.000000297 -0.000002013 0.000001994 34 1 -0.000000354 -0.000003412 0.000000473 35 1 0.000000391 0.000002774 -0.000003035 36 1 0.000000388 0.000002139 -0.000004288 37 1 0.000000310 0.000001077 -0.000005381 38 1 0.000000127 0.000001944 0.000002158 39 1 0.000000383 0.000003910 0.000000009 40 1 -0.000000079 -0.000001824 -0.000003022 41 1 0.000000511 0.000004811 -0.000000975 42 1 -0.000000510 -0.000004076 0.000002595 43 1 -0.000000462 -0.000005064 -0.000001015 44 1 -0.000000140 0.000001265 0.000006819 45 1 -0.000000361 -0.000003526 0.000000130 46 1 0.000000273 0.000002697 -0.000000138 47 1 -0.000000252 -0.000001774 0.000001344 48 1 0.000000399 0.000004481 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006819 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000024 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 20 21 53 Trust test= 0.00D+00 RLast= 8.36D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00295 0.00421 0.00549 Eigenvalues --- 0.00731 0.00980 0.01361 0.01430 0.01529 Eigenvalues --- 0.01573 0.01805 0.01913 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02150 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02421 Eigenvalues --- 0.02466 0.02507 0.02857 0.03637 0.04013 Eigenvalues --- 0.04909 0.05007 0.05171 0.05485 0.05629 Eigenvalues --- 0.05678 0.05854 0.06508 0.06802 0.07097 Eigenvalues --- 0.07922 0.08131 0.08415 0.09294 0.12632 Eigenvalues --- 0.14387 0.14658 0.15540 0.15987 0.15999 Eigenvalues --- 0.16000 0.16004 0.16009 0.16011 0.16021 Eigenvalues --- 0.16044 0.16054 0.16116 0.16391 0.17265 Eigenvalues --- 0.17669 0.19377 0.19477 0.20331 0.21878 Eigenvalues --- 0.22470 0.22729 0.23260 0.23781 0.23910 Eigenvalues --- 0.24290 0.24306 0.24827 0.24955 0.24976 Eigenvalues --- 0.25084 0.25701 0.25997 0.26621 0.26995 Eigenvalues --- 0.27772 0.29179 0.29428 0.30446 0.31960 Eigenvalues --- 0.32617 0.32970 0.33768 0.34204 0.34467 Eigenvalues --- 0.34528 0.34570 0.34610 0.35019 0.35282 Eigenvalues --- 0.35343 0.35376 0.35420 0.35541 0.35578 Eigenvalues --- 0.35661 0.35848 0.35923 0.36268 0.36710 Eigenvalues --- 0.37222 0.41590 0.41892 0.42189 0.42674 Eigenvalues --- 0.42834 0.43296 0.44749 0.45197 0.45679 Eigenvalues --- 0.46495 0.46674 0.46964 0.47254 0.47483 Eigenvalues --- 0.47843 0.48253 0.48825 0.50639 0.50946 Eigenvalues --- 0.52217 0.53053 0.55070 0.55284 0.60033 Eigenvalues --- 0.62462 0.63392 1.22041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.49085066D-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= 1.32150807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000351 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 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-0.00000 3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.984917D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457130 2.590300 2 9 0 -3.561218 -1.044535 1.720198 3 9 0 -6.948468 -0.992499 -1.519588 4 8 0 -0.807965 0.396977 -1.196143 5 7 0 -2.255498 1.996878 0.865947 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029991 2.790302 -0.216730 8 7 0 -3.936931 3.410365 0.845889 9 7 0 8.793499 0.589424 -1.734734 10 6 0 -1.523646 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088579 13 6 0 -2.985993 -0.386917 -0.484876 14 6 0 -0.759859 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857778 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439741 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123075 20 6 0 -4.766595 -0.363460 -2.154538 21 6 0 -3.398356 2.372215 1.469226 22 6 0 2.417464 -1.094120 2.365327 23 6 0 -5.661035 -0.795930 -1.187260 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067698 3.617780 -0.173473 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130930 -0.412519 -0.931877 28 6 0 6.369392 -0.129019 0.707637 29 6 0 5.357838 -0.113193 -1.499510 30 6 0 6.490291 0.031070 -0.682842 31 6 0 7.754767 0.337875 -1.259977 32 1 0 -1.481427 -1.970428 1.006732 33 1 0 -0.386719 1.149852 1.197312 34 1 0 -1.753143 0.369436 2.022096 35 1 0 -0.119315 -1.965824 -1.733875 36 1 0 -1.751781 -2.572784 -1.400849 37 1 0 -0.343380 -3.382355 -0.695411 38 1 0 -1.066911 1.333381 -1.264871 39 1 0 -2.718392 0.168887 -2.525223 40 1 0 -5.976047 -1.367665 0.874753 41 1 0 -5.107010 -0.188738 -3.168409 42 1 0 -3.781571 1.871228 2.347615 43 1 0 3.091540 -1.057679 3.209262 44 1 0 -3.188795 4.403062 -0.906441 45 1 0 5.064399 -0.547702 2.339266 46 1 0 3.252312 -0.524466 -1.557674 47 1 0 7.243063 -0.017190 1.340812 48 1 0 5.449593 0.010663 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123797 4.943793 7 N 5.806093 4.560957 6.340225 2.860175 1.361090 8 N 6.986250 4.555404 5.835242 4.800086 2.196716 9 N 9.349465 12.932340 15.822715 9.618484 11.437867 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823022 12 C 3.503032 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988495 4.118120 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209458 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290646 9.970321 4.343082 5.731333 19 C 6.531899 2.340440 2.347468 4.869726 4.339877 20 C 7.366536 4.114654 2.357844 4.143372 4.582590 21 C 5.763888 3.429824 5.732156 4.209024 1.345715 22 C 1.710460 6.013592 10.140196 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174412 6.774634 25 C 6.932058 5.056355 6.174712 4.065196 2.089829 26 C 4.688127 8.733159 12.415589 6.487233 7.791364 27 C 4.985196 8.161011 11.110124 5.011767 7.058600 28 C 6.063033 10.023995 13.530393 7.444159 8.884437 29 C 6.297778 9.528037 12.337697 6.194307 8.246859 30 C 6.763945 10.390591 13.503633 7.325429 9.096812 31 C 8.182724 11.783209 14.765582 8.563174 10.367123 32 H 2.792926 2.385758 6.101408 3.303152 4.044566 33 H 3.170873 3.894379 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433491 3.354278 2.058545 35 H 4.442131 4.962468 6.901494 2.519171 5.198592 36 H 4.846536 3.917977 5.432952 3.122847 5.125808 37 H 3.965152 4.653499 7.072332 3.840563 5.918630 38 H 5.098156 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952790 2.578873 2.611364 5.840517 5.016244 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636792 2.990632 5.760679 4.855303 2.130734 43 H 2.444027 6.817381 11.098110 6.060508 6.588798 44 H 7.884880 6.059228 6.604784 4.669154 3.130835 45 H 4.405428 8.662065 12.625275 6.919262 7.888374 46 H 4.927606 7.578860 10.211583 4.179188 6.524346 47 H 6.756441 10.859644 14.509745 8.451434 9.721350 48 H 7.127399 10.037103 12.483143 6.418972 8.668496 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148817 13.292146 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545998 13 C 4.680330 3.328749 4.134558 11.885782 1.529509 14 C 2.976473 5.407151 6.876435 10.042553 2.541766 15 C 1.301291 4.945037 6.489881 8.878566 2.539430 16 C 5.548574 4.138375 4.253061 12.993421 2.566595 17 C 5.484094 3.631048 4.467596 12.256569 2.548475 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024721 4.696080 14.280176 3.858789 20 C 6.819273 4.603294 4.892102 13.600013 3.841542 21 C 6.175852 2.211259 1.325280 12.731261 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194947 4.979874 14.531087 4.325238 24 C 2.452589 6.937158 8.888709 5.399724 5.566855 25 C 6.593357 1.327941 1.355612 12.340846 4.068920 26 C 3.742588 7.995695 9.862389 4.835581 6.806982 27 C 2.837170 6.980433 9.103036 4.836116 5.720667 28 C 4.878959 8.940163 10.898010 3.515342 7.934956 29 C 4.221680 8.040885 10.213182 3.514650 7.021094 30 C 5.078938 8.968045 11.067232 2.592875 8.036575 31 C 6.469144 10.141215 12.270723 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110527 2.718627 4.223437 9.653360 2.161684 34 H 4.064623 3.309015 3.924237 11.197938 2.202371 35 H 2.751559 5.345386 7.080450 9.271869 2.816164 36 H 4.023483 5.499294 6.754316 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016875 3.494605 38 H 3.847877 2.036847 4.123855 9.899592 1.933668 39 H 5.242335 3.560176 4.832847 11.546660 2.715846 40 H 7.614630 5.835357 5.195036 15.125445 4.720079 41 H 7.550460 5.201456 5.516993 13.995896 4.713406 42 H 6.478840 3.238610 2.155983 13.283109 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601797 4.909997 45 H 4.100890 8.246560 9.945874 5.638858 7.038922 46 H 2.460554 6.378757 8.540797 5.654808 5.005808 47 H 5.844778 9.813128 11.704074 3.497258 8.886350 48 H 4.853571 8.320133 10.552562 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805717 2.441078 4.652641 6.155176 21 C 4.798528 2.532145 3.406079 5.983122 5.409424 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639587 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180257 26 C 6.159967 6.686682 8.310122 6.611292 4.721901 27 C 5.226541 6.042652 7.130993 5.283538 4.131420 28 C 7.355512 7.864164 9.434607 7.671556 5.972226 29 C 6.590226 7.322480 8.409751 6.556354 5.515669 30 C 7.549007 8.152078 9.487564 7.655857 6.312835 31 C 8.920467 9.489957 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909101 40 H 5.173258 5.056533 3.427956 5.630722 6.493328 41 H 5.620948 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708796 6.203541 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752560 8.532903 6.953679 4.842992 46 H 4.581351 5.543493 6.331371 4.472238 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833655 8.699382 6.854882 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401357 4.127915 6.923523 4.113615 4.742116 22 C 6.648668 7.239594 1.376698 8.009934 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287157 9.147580 25 C 4.566205 4.128953 7.413987 5.155740 4.760372 26 C 9.123564 9.107737 2.503405 10.489832 10.477926 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335560 10.121415 3.772486 11.691091 11.500313 29 C 9.522873 8.802422 3.759234 10.792268 10.148686 30 C 10.524077 9.993137 4.270643 11.837827 11.359534 31 C 11.873219 11.218163 5.694047 13.171560 12.572852 32 H 2.771976 3.860079 4.307505 4.003368 4.834077 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724657 4.237560 5.202144 35 H 4.539352 3.777869 4.083896 5.555849 4.933734 36 H 3.349693 2.966040 5.334028 4.133215 3.812907 37 H 4.556414 4.597007 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166345 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307297 4.621232 7.160114 3.950649 5.121863 43 H 7.561722 8.271441 2.221415 8.914805 9.539527 44 H 5.447492 4.658550 8.147611 5.912384 5.173677 45 H 9.206792 9.460039 2.733649 10.582460 10.810951 46 H 7.468713 6.705639 2.674490 8.703320 8.042701 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894482 8.925785 4.628871 11.104677 10.231614 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713150 8.830171 0.000000 24 C 8.026603 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218620 8.240858 0.000000 26 C 8.986531 3.010136 11.079747 1.404559 9.261217 27 C 8.379152 3.777843 9.802796 1.404032 8.284850 28 C 10.111631 4.392846 12.196990 2.426376 10.191836 29 C 9.574006 4.954290 11.044419 2.426678 9.309576 30 C 10.387382 5.210117 12.189877 2.806850 10.221502 31 C 11.661013 6.609103 13.463823 4.230265 11.360634 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650192 4.433256 5.189380 6.035045 4.135252 35 H 6.311145 4.898834 5.690176 4.866033 6.504187 36 H 5.949921 5.809744 4.299430 6.363400 6.446795 37 H 6.865393 4.714487 5.933714 5.295837 7.529689 38 H 3.740334 5.586767 5.064184 5.680000 3.226884 39 H 4.612226 7.203449 3.373450 7.386031 4.188986 40 H 4.580895 8.529223 2.162871 10.014059 5.866168 41 H 5.566475 9.384010 2.144896 9.807550 5.255284 42 H 1.081392 6.871800 4.810557 8.371955 3.148959 43 H 7.543915 1.080710 9.798239 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848844 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476080 46 H 7.860297 4.051100 8.925170 2.148091 7.682236 47 H 10.907133 5.049339 13.172446 3.409733 11.037113 48 H 10.010306 5.899637 11.225779 3.410383 9.555907 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714615 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391004 33 H 5.746237 5.232934 6.893498 6.470554 7.216642 34 H 6.978749 6.630213 8.243290 7.949886 8.682476 35 H 6.243822 4.595710 7.172040 5.786741 6.984208 36 H 7.691897 6.284343 8.739058 7.523696 8.673370 37 H 6.527506 5.375434 7.590391 6.621018 7.638762 38 H 6.927909 5.493324 7.831220 6.589767 7.690649 39 H 8.742516 7.056203 9.650282 8.145990 9.392189 40 H 11.160581 10.311508 12.408546 11.647651 12.640892 41 H 11.164989 9.507454 12.113426 10.597357 11.862704 42 H 9.275035 8.864437 10.475331 10.112720 10.866509 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868453 8.761784 10.700652 9.684691 10.623043 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873862 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542913 3.312227 0.000000 34 H 10.058496 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286117 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929660 2.487164 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560994 3.493459 3.464485 39 H 10.550661 4.310622 4.500695 4.652960 3.455202 40 H 14.000042 4.536777 6.138609 4.708167 6.439258 41 H 13.013252 5.809567 6.567533 6.204944 5.485710 42 H 12.184128 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188157 5.963969 44 H 11.679567 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822408 6.886263 6.743326 46 H 4.593947 5.574520 4.861669 6.218391 3.671026 47 H 2.674325 8.946702 7.719855 9.030246 8.213129 48 H 2.673213 8.048687 7.041222 8.551434 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647604 2.381579 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718336 2.499416 4.300262 42 H 6.157944 6.977199 4.550683 5.269996 4.180368 43 H 6.856123 5.696425 6.559554 8.254944 9.368412 44 H 7.139460 8.291782 3.748841 4.557408 6.651520 45 H 8.034284 6.818254 7.356714 9.205899 11.167300 46 H 5.409357 4.673332 4.710946 6.088202 9.580725 47 H 9.744485 8.545447 8.813019 10.686975 13.296085 48 H 7.740086 6.971232 6.776927 8.169659 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423337 7.520677 0.000000 44 H 5.466322 4.165387 9.284467 0.000000 45 H 11.572419 9.170740 2.215659 10.156766 0.000000 46 H 8.519709 8.394411 4.799358 8.135878 4.297713 47 H 13.148643 11.230420 4.669997 11.550431 2.454574 48 H 10.575236 10.625103 6.335721 9.833300 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883031233 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2051 113. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000360 -0.000004188 -0.000002060 2 9 -0.000000233 -0.000003054 -0.000002115 3 9 0.000000281 0.000002013 -0.000002575 4 8 0.000000177 0.000001882 0.000000697 5 7 -0.000000332 -0.000001572 0.000003069 6 7 0.000000011 -0.000000258 -0.000001204 7 7 -0.000000124 0.000000199 0.000004407 8 7 -0.000000368 -0.000001678 0.000005105 9 7 0.000000216 0.000003323 0.000002595 10 6 -0.000000010 0.000000044 -0.000000305 11 6 0.000000049 -0.000000483 -0.000002393 12 6 -0.000000249 -0.000001885 0.000001294 13 6 0.000000055 0.000000570 -0.000000943 14 6 0.000000292 0.000001497 -0.000003868 15 6 -0.000000050 -0.000001405 -0.000001874 16 6 -0.000000005 -0.000000976 -0.000001807 17 6 0.000000317 0.000002662 -0.000000614 18 6 -0.000000110 -0.000001529 -0.000000832 19 6 0.000000037 -0.000000558 -0.000002350 20 6 0.000000368 0.000003185 -0.000001209 21 6 -0.000000343 -0.000002658 0.000003503 22 6 -0.000000319 -0.000003746 -0.000001205 23 6 0.000000240 0.000001550 -0.000002030 24 6 -0.000000050 -0.000000529 -0.000000093 25 6 -0.000000189 0.000000085 0.000005522 26 6 -0.000000225 -0.000001776 0.000000331 27 6 0.000000145 0.000001724 0.000000204 28 6 -0.000000140 -0.000000802 0.000001096 29 6 0.000000178 0.000002719 0.000000855 30 6 0.000000078 0.000001474 0.000001302 31 6 0.000000308 0.000002520 0.000001951 32 1 -0.000000056 -0.000001761 -0.000003267 33 1 -0.000000279 -0.000002005 0.000001989 34 1 -0.000000358 -0.000003431 0.000000492 35 1 0.000000394 0.000002781 -0.000003031 36 1 0.000000382 0.000002137 -0.000004289 37 1 0.000000312 0.000001077 -0.000005376 38 1 0.000000123 0.000001947 0.000002189 39 1 0.000000384 0.000003906 0.000000010 40 1 -0.000000074 -0.000001822 -0.000003024 41 1 0.000000515 0.000004810 -0.000000965 42 1 -0.000000515 -0.000004069 0.000002606 43 1 -0.000000468 -0.000005066 -0.000001032 44 1 -0.000000135 0.000001249 0.000006823 45 1 -0.000000360 -0.000003533 0.000000123 46 1 0.000000281 0.000002705 -0.000000133 47 1 -0.000000211 -0.000001770 0.000001350 48 1 0.000000418 0.000004494 0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006823 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000013 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 20 21 54 Trust test= 0.00D+00 RLast= 9.82D-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 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00294 0.00419 0.00550 Eigenvalues --- 0.00731 0.00980 0.01359 0.01430 0.01529 Eigenvalues --- 0.01574 0.01805 0.01913 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02150 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02420 Eigenvalues --- 0.02466 0.02509 0.02861 0.03644 0.04012 Eigenvalues --- 0.04912 0.05009 0.05176 0.05486 0.05629 Eigenvalues --- 0.05679 0.05854 0.06515 0.06802 0.07095 Eigenvalues --- 0.07916 0.08133 0.08421 0.09294 0.12629 Eigenvalues --- 0.14386 0.14646 0.15545 0.15985 0.15998 Eigenvalues --- 0.16000 0.16005 0.16009 0.16011 0.16020 Eigenvalues --- 0.16042 0.16054 0.16118 0.16390 0.17269 Eigenvalues --- 0.17675 0.19381 0.19450 0.20331 0.21880 Eigenvalues --- 0.22468 0.22731 0.23259 0.23782 0.23911 Eigenvalues --- 0.24288 0.24306 0.24826 0.24957 0.24974 Eigenvalues --- 0.25082 0.25708 0.26000 0.26623 0.26983 Eigenvalues --- 0.27769 0.29192 0.29446 0.30474 0.31963 Eigenvalues --- 0.32557 0.32964 0.33785 0.34207 0.34466 Eigenvalues --- 0.34527 0.34571 0.34613 0.35019 0.35290 Eigenvalues --- 0.35343 0.35376 0.35420 0.35541 0.35581 Eigenvalues --- 0.35662 0.35854 0.35923 0.36241 0.36714 Eigenvalues --- 0.37265 0.41609 0.41900 0.42202 0.42744 Eigenvalues --- 0.42767 0.43311 0.44776 0.45177 0.45554 Eigenvalues --- 0.46435 0.46675 0.46942 0.47227 0.47493 Eigenvalues --- 0.47851 0.48231 0.48827 0.50658 0.50952 Eigenvalues --- 0.52200 0.53055 0.55063 0.55276 0.59992 Eigenvalues --- 0.62478 0.63373 1.22087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.25788150D-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= 1.32407489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000175 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89786 -0.00000 0.00000 -0.00000 -0.00000 1.89786 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07336 -0.00000 0.00000 0.00000 0.00000 2.07336 A74 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09279 -0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A80 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A81 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A83 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A84 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D2 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 -0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 -0.00000 0.00000 -0.00000 -0.00000 3.00415 D9 0.01596 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 0.00000 0.00000 0.00000 0.00000 -1.03730 D11 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0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.123071D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992499 -1.519585 4 8 0 -0.807965 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029989 2.790302 -0.216732 8 7 0 -3.936928 3.410366 0.845887 9 7 0 8.793499 0.589427 -1.734732 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411121 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363460 -2.154537 21 6 0 -3.398354 2.372217 1.469225 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795930 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173475 26 6 0 5.138160 -0.428332 1.262852 27 6 0 4.130930 -0.412516 -0.931876 28 6 0 6.369392 -0.129020 0.707638 29 6 0 5.357838 -0.113190 -1.499509 30 6 0 6.490291 0.031071 -0.682842 31 6 0 7.754767 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751781 -2.572785 -1.400850 37 1 0 -0.343380 -3.382356 -0.695411 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107012 -0.188738 -3.168408 42 1 0 -3.781569 1.871230 2.347614 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188793 4.403062 -0.906444 45 1 0 5.064399 -0.547706 2.339266 46 1 0 3.252312 -0.524462 -1.557673 47 1 0 7.243063 -0.017193 1.340813 48 1 0 5.449592 0.010668 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806093 4.560958 6.340226 2.860175 1.361090 8 N 6.986250 4.555407 5.835243 4.800085 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763888 3.429827 5.732157 4.209024 1.345715 22 C 1.710460 6.013590 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774632 25 C 6.932059 5.056357 6.174713 4.065195 2.089829 26 C 4.688126 8.733157 12.415589 6.487234 7.791363 27 C 4.985196 8.161009 11.110125 5.011766 7.058597 28 C 6.063033 10.023993 13.530393 7.444159 8.884436 29 C 6.297778 9.528036 12.337698 6.194306 8.246856 30 C 6.763945 10.390590 13.503634 7.325429 9.096810 31 C 8.182725 11.783208 14.765583 8.563174 10.367121 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901495 2.519171 5.198592 36 H 4.846536 3.917977 5.432953 3.122847 5.125808 37 H 3.965152 4.653498 7.072333 3.840563 5.918630 38 H 5.098156 4.559243 6.329876 0.973975 2.528507 39 H 6.396867 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636792 2.990635 5.760680 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059230 6.604785 4.669153 3.130835 45 H 4.405428 8.662063 12.625276 6.919264 7.888375 46 H 4.927606 7.578858 10.211584 4.179186 6.524342 47 H 6.756441 10.859643 14.509745 8.451435 9.721349 48 H 7.127399 10.037102 12.483144 6.418971 8.668492 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148814 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876435 10.042554 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253063 12.993421 2.566595 17 C 5.484095 3.631048 4.467596 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024723 4.696082 14.280176 3.858789 20 C 6.819274 4.603295 4.892102 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979875 14.531088 4.325238 24 C 2.452588 6.937156 8.888708 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340842 4.068920 26 C 3.742588 7.995695 9.862387 4.835581 6.806982 27 C 2.837169 6.980430 9.103033 4.836116 5.720666 28 C 4.878959 8.940162 10.898009 3.515343 7.934957 29 C 4.221679 8.040881 10.213178 3.514650 7.021093 30 C 5.078938 8.968043 11.067229 2.592875 8.036574 31 C 6.469144 10.141212 12.270720 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110526 2.718627 4.223437 9.653358 2.161684 34 H 4.064623 3.309015 3.924237 11.197936 2.202371 35 H 2.751560 5.345385 7.080450 9.271869 2.816164 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837746 10.016876 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242336 3.560175 4.832845 11.546661 2.715847 40 H 7.614630 5.835358 5.195039 15.125445 4.720079 41 H 7.550462 5.201455 5.516993 13.995898 4.713407 42 H 6.478839 3.238610 2.155982 13.283106 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321436 2.102266 2.148444 12.601793 4.909997 45 H 4.100889 8.246561 9.945874 5.638858 7.038923 46 H 2.460554 6.378752 8.540793 5.654808 5.005806 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320129 10.552557 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042649 7.130992 5.283539 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322478 8.409751 6.556355 5.515669 30 C 7.549008 8.152076 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909102 40 H 5.173257 5.056533 3.427956 5.630722 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708797 6.203543 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752560 8.532904 6.953678 4.842991 46 H 4.581351 5.543490 6.331371 4.472239 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833652 8.699382 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401358 4.127914 6.923522 4.113616 4.742116 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128953 7.413986 5.155742 4.760372 26 C 9.123563 9.107738 2.503404 10.489832 10.477927 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860079 4.307505 4.003368 4.834077 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724657 4.237560 5.202143 35 H 4.539352 3.777871 4.083896 5.555849 4.933736 36 H 3.349693 2.966041 5.334029 4.133216 3.812909 37 H 4.556414 4.597008 4.285214 5.520690 5.550461 38 H 3.973922 2.854278 4.934474 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307299 4.621231 7.160112 3.950650 5.121863 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447493 4.658550 8.147610 5.912386 5.173677 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042701 47 H 11.247788 11.132234 4.647639 12.615165 12.512765 48 H 9.894482 8.925785 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240856 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261216 27 C 8.379149 3.777843 9.802796 1.404032 8.284846 28 C 10.111629 4.392845 12.196991 2.426376 10.191835 29 C 9.574002 4.954290 11.044420 2.426678 9.309572 30 C 10.387379 5.210117 12.189878 2.806850 10.221500 31 C 11.661011 6.609103 13.463824 4.230265 11.360631 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433256 5.189380 6.035044 4.135253 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949922 5.809744 4.299431 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.679999 3.226883 39 H 4.612225 7.203450 3.373450 7.386032 4.188984 40 H 4.580897 8.529222 2.162871 10.014058 5.866171 41 H 5.566474 9.384011 2.144896 9.807552 5.255284 42 H 1.081392 6.871799 4.810557 8.371954 3.148959 43 H 7.543914 1.080710 9.798239 2.938109 8.440321 44 H 3.132419 8.506093 5.763711 8.848842 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476081 46 H 7.860293 4.051100 8.925170 2.148091 7.682231 47 H 10.907132 5.049339 13.172447 3.409734 11.037113 48 H 10.010302 5.899637 11.225780 3.410383 9.555902 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746236 5.232931 6.893497 6.470551 7.216640 34 H 6.978748 6.630211 8.243289 7.949884 8.682475 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284344 8.739059 7.523697 8.673370 37 H 6.527506 5.375436 7.590391 6.621020 7.638763 38 H 6.927909 5.493322 7.831219 6.589765 7.690648 39 H 8.742518 7.056204 9.650284 8.145991 9.392190 40 H 11.160580 10.311508 12.408546 11.647650 12.640892 41 H 11.164991 9.507456 12.113428 10.597358 11.862706 42 H 9.275034 8.864434 10.475330 10.112717 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761780 10.700651 9.684687 10.623040 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312227 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513670 1.773203 37 H 8.929661 2.487164 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464485 39 H 10.550663 4.310622 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013254 5.809567 6.567533 6.204943 5.485712 42 H 12.184126 4.674073 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188157 5.963969 44 H 11.679564 6.869987 4.781296 5.187250 7.118220 45 H 4.580052 6.829907 5.822408 6.886263 6.743325 46 H 4.593948 5.574520 4.861665 6.218389 3.671027 47 H 2.674326 8.946702 7.719854 9.030246 8.213130 48 H 2.673213 8.048687 7.041219 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947232 6.184766 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269996 4.180370 43 H 6.856123 5.696425 6.559554 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557407 6.651522 45 H 8.034284 6.818253 7.356715 9.205901 11.167299 46 H 5.409359 4.673334 4.710943 6.088202 9.580725 47 H 9.744485 8.545446 8.813019 10.686977 13.296084 48 H 7.740087 6.971234 6.776924 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466321 4.165387 9.284467 0.000000 45 H 11.572421 9.170740 2.215658 10.156767 0.000000 46 H 8.519710 8.394408 4.799358 8.135872 4.297713 47 H 13.148645 11.230419 4.669997 11.550431 2.454574 48 H 10.575237 10.625100 6.335721 9.833294 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882934382 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3423 3128. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1627 1463. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 1 cycles NFock= 1 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000344 -0.000004210 -0.000002102 2 9 -0.000000256 -0.000003024 -0.000002198 3 9 0.000000227 0.000002004 -0.000002594 4 8 0.000000142 0.000001867 0.000000689 5 7 -0.000000414 -0.000001604 0.000003233 6 7 0.000000027 -0.000000256 -0.000001226 7 7 -0.000000074 0.000000111 0.000004399 8 7 -0.000000331 -0.000001700 0.000005132 9 7 0.000000353 0.000003353 0.000002535 10 6 -0.000000042 0.000000024 -0.000000286 11 6 0.000000034 -0.000000476 -0.000002375 12 6 -0.000000246 -0.000001872 0.000001300 13 6 0.000000017 0.000000546 -0.000000929 14 6 0.000000290 0.000001507 -0.000003861 15 6 -0.000000152 -0.000001414 -0.000001823 16 6 0.000000048 -0.000000967 -0.000001808 17 6 0.000000405 0.000002656 -0.000000520 18 6 -0.000000007 -0.000001535 -0.000000801 19 6 0.000000110 -0.000000555 -0.000002299 20 6 0.000000378 0.000003201 -0.000001264 21 6 -0.000000276 -0.000002655 0.000003379 22 6 -0.000000331 -0.000003718 -0.000001236 23 6 0.000000229 0.000001540 -0.000001988 24 6 -0.000000017 -0.000000525 -0.000000108 25 6 -0.000000316 0.000000175 0.000005557 26 6 -0.000000271 -0.000001783 0.000000273 27 6 0.000000171 0.000001728 0.000000284 28 6 -0.000000138 -0.000000801 0.000001046 29 6 0.000000221 0.000002731 0.000000873 30 6 0.000000222 0.000001503 0.000001245 31 6 -0.000000069 0.000002436 0.000002118 32 1 -0.000000031 -0.000001756 -0.000003283 33 1 -0.000000278 -0.000002006 0.000001993 34 1 -0.000000351 -0.000003406 0.000000465 35 1 0.000000395 0.000002776 -0.000003036 36 1 0.000000389 0.000002139 -0.000004287 37 1 0.000000313 0.000001073 -0.000005379 38 1 0.000000125 0.000001960 0.000002162 39 1 0.000000387 0.000003914 -0.000000003 40 1 -0.000000084 -0.000001822 -0.000003033 41 1 0.000000507 0.000004811 -0.000000982 42 1 -0.000000490 -0.000004052 0.000002553 43 1 -0.000000483 -0.000005065 -0.000001038 44 1 -0.000000124 0.000001250 0.000006819 45 1 -0.000000347 -0.000003520 0.000000107 46 1 0.000000292 0.000002701 -0.000000143 47 1 -0.000000228 -0.000001768 0.000001342 48 1 0.000000416 0.000004485 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006819 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000028 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 20 21 55 Trust test= 0.00D+00 RLast= 4.67D-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= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00233 0.00296 0.00422 0.00549 Eigenvalues --- 0.00731 0.00980 0.01358 0.01430 0.01528 Eigenvalues --- 0.01574 0.01805 0.01913 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02150 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02213 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02421 Eigenvalues --- 0.02466 0.02508 0.02857 0.03654 0.04011 Eigenvalues --- 0.04910 0.05012 0.05171 0.05488 0.05628 Eigenvalues --- 0.05679 0.05854 0.06513 0.06806 0.07096 Eigenvalues --- 0.07925 0.08133 0.08420 0.09290 0.12634 Eigenvalues --- 0.14375 0.14635 0.15554 0.15983 0.15999 Eigenvalues --- 0.16001 0.16006 0.16010 0.16012 0.16019 Eigenvalues --- 0.16039 0.16055 0.16122 0.16387 0.17281 Eigenvalues --- 0.17671 0.19365 0.19435 0.20310 0.21876 Eigenvalues --- 0.22463 0.22723 0.23260 0.23783 0.23913 Eigenvalues --- 0.24286 0.24314 0.24827 0.24956 0.24976 Eigenvalues --- 0.25084 0.25701 0.26000 0.26638 0.26963 Eigenvalues --- 0.27766 0.29199 0.29435 0.30465 0.31960 Eigenvalues --- 0.32561 0.32971 0.33811 0.34206 0.34467 Eigenvalues --- 0.34526 0.34571 0.34613 0.35018 0.35290 Eigenvalues --- 0.35344 0.35376 0.35420 0.35541 0.35584 Eigenvalues --- 0.35662 0.35862 0.35925 0.36240 0.36703 Eigenvalues --- 0.37304 0.41662 0.41893 0.42207 0.42738 Eigenvalues --- 0.42804 0.43298 0.44818 0.45152 0.45462 Eigenvalues --- 0.46390 0.46676 0.46932 0.47206 0.47502 Eigenvalues --- 0.47866 0.48211 0.48816 0.50685 0.50995 Eigenvalues --- 0.52189 0.53051 0.55013 0.55287 0.60031 Eigenvalues --- 0.62471 0.63366 1.22101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.79621264D-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= 1.31042456D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000682 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.376586D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457130 2.590297 2 9 0 -3.561218 -1.044534 1.720197 3 9 0 -6.948469 -0.992499 -1.519587 4 8 0 -0.807966 0.396979 -1.196143 5 7 0 -2.255499 1.996877 0.865949 6 7 0 1.600500 -1.023719 0.196344 7 7 0 -2.029992 2.790303 -0.216727 8 7 0 -3.936931 3.410364 0.845895 9 7 0 8.793501 0.589420 -1.734732 10 6 0 -1.523647 -0.146201 -0.106728 11 6 0 -0.842412 -1.501571 0.249883 12 6 0 -1.426839 0.829495 1.088579 13 6 0 -2.985993 -0.386916 -0.484877 14 6 0 -0.759859 -2.411118 -0.971226 15 6 0 0.517002 -1.309899 0.857775 16 6 0 -3.939267 -0.822875 0.435769 17 6 0 -3.439742 -0.164641 -1.786895 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033544 0.123075 20 6 0 -4.766595 -0.363460 -2.154538 21 6 0 -3.398355 2.372214 1.469230 22 6 0 2.417463 -1.094120 2.365325 23 6 0 -5.661035 -0.795930 -1.187260 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067700 3.617780 -0.173468 26 6 0 5.138158 -0.428320 1.262853 27 6 0 4.130933 -0.412529 -0.931878 28 6 0 6.369390 -0.129010 0.707639 29 6 0 5.357842 -0.113205 -1.499511 30 6 0 6.490293 0.031068 -0.682842 31 6 0 7.754768 0.337872 -1.259976 32 1 0 -1.481427 -1.970428 1.006729 33 1 0 -0.386718 1.149852 1.197311 34 1 0 -1.753140 0.369435 2.022096 35 1 0 -0.119315 -1.965821 -1.733878 36 1 0 -1.751780 -2.572782 -1.400853 37 1 0 -0.343379 -3.382353 -0.695416 38 1 0 -1.066912 1.333382 -1.264871 39 1 0 -2.718393 0.168889 -2.525224 40 1 0 -5.976046 -1.367665 0.874753 41 1 0 -5.107011 -0.188738 -3.168409 42 1 0 -3.781570 1.871225 2.347618 43 1 0 3.091539 -1.057680 3.209261 44 1 0 -3.188798 4.403064 -0.906435 45 1 0 5.064394 -0.547683 2.339268 46 1 0 3.252317 -0.524483 -1.557676 47 1 0 7.243060 -0.017174 1.340815 48 1 0 5.449598 0.010644 -2.573437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498562 4.261854 6.304050 0.000000 5 N 4.899375 3.418307 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719534 3.123798 4.943794 7 N 5.806092 4.560954 6.340225 2.860176 1.361090 8 N 6.986247 4.555401 5.835244 4.800087 2.196716 9 N 9.349465 12.932340 15.822717 9.618486 11.437870 10 C 3.769999 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503030 2.909725 6.372644 2.406248 1.448800 13 C 4.964205 2.371855 4.139876 2.421610 2.835635 14 C 3.988495 4.118121 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209456 1.357133 3.592699 3.735803 3.312270 17 C 6.203068 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290645 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339876 20 C 7.366535 4.114653 2.357844 4.143372 4.582591 21 C 5.763885 3.429822 5.732158 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799910 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774634 25 C 6.932057 5.056353 6.174713 4.065197 2.089829 26 C 4.688126 8.733156 12.415588 6.487231 7.791359 27 C 4.985196 8.161012 11.110127 5.011773 7.058607 28 C 6.063033 10.023993 13.530392 7.444158 8.884434 29 C 6.297778 9.528038 12.337700 6.194312 8.246866 30 C 6.763945 10.390591 13.503634 7.325432 9.096814 31 C 8.182724 11.783209 14.765584 8.563176 10.367126 32 H 2.792925 2.385759 6.101407 3.303152 4.044566 33 H 3.170872 3.894379 7.418071 2.544187 2.078363 34 H 3.159269 2.315080 6.433492 3.354278 2.058545 35 H 4.442131 4.962469 6.901494 2.519171 5.198592 36 H 4.846536 3.917979 5.432952 3.122847 5.125808 37 H 3.965153 4.653501 7.072331 3.840563 5.918630 38 H 5.098156 4.559241 6.329875 0.973975 2.528509 39 H 6.396866 4.495147 4.500408 2.338420 3.880189 40 H 6.952788 2.578873 2.611364 5.840517 5.016243 41 H 8.319083 5.198109 2.599157 4.765992 5.402229 42 H 5.636788 2.990629 5.760681 4.855303 2.130734 43 H 2.444027 6.817379 11.098108 6.060508 6.588797 44 H 7.884878 6.059225 6.604784 4.669155 3.130835 45 H 4.405428 8.662060 12.625272 6.919258 7.888364 46 H 4.927606 7.578863 10.211588 4.179198 6.524358 47 H 6.756441 10.859641 14.509743 8.451432 9.721343 48 H 7.127399 10.037106 12.483147 6.418980 8.668507 6 7 8 9 10 6 N 0.000000 7 N 5.281843 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148822 13.292150 0.000000 10 C 3.259169 2.981869 4.402339 10.470677 0.000000 11 C 2.489785 4.477528 5.835956 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605850 1.545998 13 C 4.680331 3.328748 4.134559 11.885783 1.529509 14 C 2.976473 5.407152 6.876436 10.042552 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138374 4.253060 12.993422 2.566595 17 C 5.484094 3.631049 4.467599 12.256572 2.548474 18 C 1.377935 6.116902 7.904880 6.863498 4.428013 19 C 6.872886 5.024720 4.696080 14.280177 3.858789 20 C 6.819274 4.603295 4.892104 13.600016 3.841542 21 C 6.175852 2.211259 1.325280 12.731264 3.512918 22 C 2.318806 6.444811 7.935828 7.765220 4.747835 23 C 7.395684 5.194947 4.979876 14.531089 4.325238 24 C 2.452588 6.937159 8.888710 5.399724 5.566856 25 C 6.593358 1.327941 1.355612 12.340851 4.068920 26 C 3.742588 7.995691 9.862383 4.835581 6.806980 27 C 2.837170 6.980443 9.103045 4.836116 5.720671 28 C 4.878959 8.940160 10.898006 3.515342 7.934955 29 C 4.221680 8.040895 10.213191 3.514650 7.021098 30 C 5.078938 8.968049 11.067234 2.592875 8.036576 31 C 6.469144 10.141219 12.270727 1.169459 9.362334 32 H 3.324343 4.945941 5.916780 10.938125 2.137609 33 H 3.110527 2.718627 4.223437 9.653361 2.161683 34 H 4.064622 3.309015 3.924237 11.197937 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499295 6.754317 11.014261 2.759547 37 H 3.183874 6.416814 7.837746 10.016873 3.494605 38 H 3.847878 2.036848 4.123857 9.899596 1.933668 39 H 5.242335 3.560178 4.832850 11.546663 2.715847 40 H 7.614630 5.835355 5.195035 15.125446 4.720079 41 H 7.550461 5.201457 5.516997 13.995899 4.713406 42 H 6.478839 3.238610 2.155982 13.283110 3.897697 43 H 3.361847 7.264603 8.657269 7.724531 5.755564 44 H 7.321439 2.102267 2.148445 12.601803 4.909997 45 H 4.100889 8.246550 9.945861 5.638858 7.038918 46 H 2.460554 6.378773 8.540812 5.654808 5.005814 47 H 5.844778 9.813122 11.704066 3.497258 8.886347 48 H 4.853571 8.320148 10.552576 3.495725 7.398338 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077138 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652641 6.155175 21 C 4.798527 2.532144 3.406079 5.983122 5.409423 22 C 3.907416 4.484309 6.149888 4.791914 2.435368 23 C 5.077641 5.074433 2.795798 5.164981 6.527977 24 C 4.932263 5.639586 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686677 8.310120 6.611293 4.721901 27 C 5.226541 6.042656 7.130996 5.283536 4.131420 28 C 7.355512 7.864161 9.434606 7.671557 5.972226 29 C 6.590227 7.322484 8.409755 6.556352 5.515669 30 C 7.549008 8.152078 9.487565 7.655856 6.312835 31 C 8.920467 9.489958 10.793056 8.952050 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733282 1.090680 2.894289 4.204529 3.054399 35 H 2.161875 4.182065 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692710 3.768526 3.741838 39 H 3.743121 3.894108 2.131559 3.592658 4.909101 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718602 3.426271 5.353906 7.006903 42 H 4.941143 2.866207 3.708797 6.203541 5.551297 43 H 4.942765 5.336146 7.143737 5.843076 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752551 8.532899 6.953681 4.842991 46 H 4.581351 5.543502 6.331377 4.472233 3.732725 47 H 8.292673 8.714792 10.397277 8.667365 6.866172 48 H 7.060264 7.833662 8.699387 6.854879 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401356 4.127917 6.923522 4.113615 4.742118 22 C 6.648667 7.239593 1.376698 8.009933 8.519021 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463897 9.287156 9.147580 25 C 4.566204 4.128955 7.413988 5.155739 4.760373 26 C 9.123562 9.107735 2.503404 10.489830 10.477924 27 C 8.195546 7.622835 2.482200 9.482274 8.981276 28 C 10.335558 10.121414 3.772486 11.691090 11.500312 29 C 9.522876 8.802426 3.759234 10.792270 10.148690 30 C 10.524078 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218165 5.694047 13.171561 12.572854 32 H 2.771975 3.860077 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724655 4.237561 5.202146 35 H 4.539353 3.777869 4.083897 5.555849 4.933734 36 H 3.349694 2.966039 5.334029 4.133216 3.812907 37 H 4.556415 4.597006 4.285214 5.520690 5.550459 38 H 3.973920 2.854278 4.934476 5.021096 4.166345 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412889 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307297 4.621233 7.160112 3.950649 5.121865 43 H 7.561721 8.271440 2.221414 8.914803 9.539526 44 H 5.447490 4.658552 8.147612 5.912383 5.173678 45 H 9.206788 9.460035 2.733649 10.582456 10.810947 46 H 7.468717 6.705645 2.674490 8.703324 8.042706 47 H 11.247786 11.132231 4.647639 12.615163 12.512762 48 H 9.894486 8.925790 4.628870 11.104680 10.231619 21 22 23 24 25 21 C 0.000000 22 C 6.829509 0.000000 23 C 4.713151 8.830170 0.000000 24 C 8.026603 2.531918 9.800241 0.000000 25 C 2.087876 7.663843 5.218621 8.240860 0.000000 26 C 8.986525 3.010135 11.079746 1.404559 9.261212 27 C 8.379158 3.777843 9.802799 1.404032 8.284860 28 C 10.111626 4.392845 12.196990 2.426376 10.191833 29 C 9.574012 4.954289 11.044422 2.426678 9.309586 30 C 10.387383 5.210116 12.189878 2.806850 10.221506 31 C 11.661015 6.609103 13.463825 4.230265 11.360639 32 H 4.769388 4.220787 4.864376 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770197 3.893246 34 H 2.650192 4.433253 5.189382 6.035043 4.135253 35 H 6.311145 4.898834 5.690176 4.866033 6.504188 36 H 5.949922 5.809744 4.299430 6.363400 6.446796 37 H 6.865392 4.714488 5.933714 5.295837 7.529690 38 H 3.740335 5.586767 5.064184 5.680001 3.226885 39 H 4.612229 7.203449 3.373450 7.386032 4.188989 40 H 4.580894 8.529222 2.162871 10.014059 5.866167 41 H 5.566478 9.384010 2.144896 9.807551 5.255287 42 H 1.081392 6.871797 4.810558 8.371954 3.148959 43 H 7.543912 1.080710 9.798238 2.938109 8.440320 44 H 3.132419 8.506092 5.763710 8.848846 1.081007 45 H 8.994492 2.702872 11.293045 2.164293 9.476069 46 H 7.860309 4.051100 8.925175 2.148091 7.682252 47 H 10.907125 5.049339 13.172444 3.409733 11.037106 48 H 10.010317 5.899637 11.225784 3.410383 9.555923 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138716 8.069424 7.517055 8.391004 33 H 5.746232 5.232939 6.893494 6.470558 7.216642 34 H 6.978743 6.630215 8.243285 7.949888 8.682475 35 H 6.243823 4.595708 7.172041 5.786740 6.984208 36 H 7.691898 6.284342 8.739060 7.523694 8.673370 37 H 6.527509 5.375429 7.590393 6.621013 7.638761 38 H 6.927906 5.493331 7.831218 6.589775 7.690652 39 H 8.742515 7.056207 9.650282 8.145994 9.392191 40 H 11.160579 10.311510 12.408545 11.647653 12.640892 41 H 11.164988 9.507458 12.113426 10.597361 11.862706 42 H 9.275029 8.864442 10.475326 10.112725 10.866509 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868449 8.761795 10.700649 9.684703 10.623048 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542914 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943149 2.496472 4.740448 4.513671 1.773203 37 H 8.929658 2.487164 4.911738 4.842335 1.770642 38 H 8.877675 4.030776 2.560993 3.493459 3.464485 39 H 10.550664 4.310621 4.500695 4.652961 3.455202 40 H 14.000043 4.536777 6.138609 4.708168 6.439258 41 H 13.013255 5.809566 6.567533 6.204945 5.485710 42 H 12.184129 4.674071 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584693 5.188153 5.963969 44 H 11.679573 6.869986 4.781295 5.187250 7.118222 45 H 4.580052 6.829908 5.822398 6.886253 6.743328 46 H 4.593947 5.574519 4.861680 6.218397 3.671022 47 H 2.674325 8.946703 7.719848 9.030240 8.213131 48 H 2.673213 8.048686 7.041230 8.551438 5.968590 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116939 4.647602 2.381580 0.000000 40 H 4.947233 6.184767 5.997770 4.953095 0.000000 41 H 4.479452 6.245563 4.718337 2.499416 4.300262 42 H 6.157945 6.977198 4.550684 5.269999 4.180367 43 H 6.856123 5.696426 6.559555 8.254943 9.368411 44 H 7.139460 8.291783 3.748842 4.557411 6.651518 45 H 8.034287 6.818260 7.356708 9.205896 11.167296 46 H 5.409354 4.673323 4.710960 6.088209 9.580729 47 H 9.744487 8.545450 8.813015 10.686974 13.296082 48 H 7.740084 6.971225 6.776938 8.169666 12.013955 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423337 7.520674 0.000000 44 H 5.466325 4.165387 9.284466 0.000000 45 H 11.572416 9.170729 2.215659 10.156755 0.000000 46 H 8.519715 8.394421 4.799358 8.135896 4.297713 47 H 13.148641 11.230412 4.669997 11.550424 2.454574 48 H 10.575242 10.625112 6.335720 9.833318 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935828 0.0605729 0.0594234 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 3101.9883196491 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1527 399. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2070 97. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000364 -0.000004192 -0.000002037 2 9 -0.000000206 -0.000003077 -0.000002027 3 9 0.000000371 0.000002025 -0.000002546 4 8 0.000000185 0.000001865 0.000000694 5 7 -0.000000187 -0.000001569 0.000002953 6 7 0.000000001 -0.000000257 -0.000001222 7 7 -0.000000182 0.000000279 0.000004360 8 7 -0.000000371 -0.000001611 0.000005043 9 7 0.000000141 0.000003306 0.000002628 10 6 0.000000080 0.000000067 -0.000000317 11 6 0.000000058 -0.000000500 -0.000002411 12 6 -0.000000251 -0.000001884 0.000001289 13 6 0.000000145 0.000000598 -0.000000971 14 6 0.000000303 0.000001490 -0.000003876 15 6 0.000000015 -0.000001376 -0.000001878 16 6 -0.000000109 -0.000001006 -0.000001750 17 6 0.000000204 0.000002674 -0.000000754 18 6 -0.000000242 -0.000001554 -0.000000847 19 6 -0.000000023 -0.000000555 -0.000002412 20 6 0.000000342 0.000003161 -0.000001129 21 6 -0.000000468 -0.000002642 0.000003570 22 6 -0.000000322 -0.000003748 -0.000001159 23 6 0.000000241 0.000001566 -0.000002104 24 6 -0.000000064 -0.000000538 -0.000000087 25 6 -0.000000127 -0.000000015 0.000005572 26 6 -0.000000116 -0.000001759 0.000000373 27 6 0.000000170 0.000001743 0.000000085 28 6 -0.000000112 -0.000000795 0.000001005 29 6 0.000000262 0.000002736 0.000000910 30 6 0.000000034 0.000001462 0.000001311 31 6 0.000000341 0.000002531 0.000001940 32 1 -0.000000077 -0.000001775 -0.000003245 33 1 -0.000000276 -0.000002009 0.000001987 34 1 -0.000000375 -0.000003457 0.000000536 35 1 0.000000396 0.000002788 -0.000003027 36 1 0.000000366 0.000002139 -0.000004293 37 1 0.000000307 0.000001083 -0.000005372 38 1 0.000000115 0.000001959 0.000002197 39 1 0.000000396 0.000003904 0.000000026 40 1 -0.000000066 -0.000001823 -0.000003018 41 1 0.000000533 0.000004807 -0.000000937 42 1 -0.000000543 -0.000004100 0.000002674 43 1 -0.000000456 -0.000005065 -0.000001020 44 1 -0.000000133 0.000001243 0.000006828 45 1 -0.000000376 -0.000003541 0.000000147 46 1 0.000000262 0.000002702 -0.000000127 47 1 -0.000000230 -0.000001772 0.000001343 48 1 0.000000409 0.000004490 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006828 RMS 0.000002061 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 0.000000025 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 20 21 56 Trust test= 0.00D+00 RLast= 2.16D-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 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00292 0.00418 0.00549 Eigenvalues --- 0.00730 0.00979 0.01358 0.01429 0.01529 Eigenvalues --- 0.01575 0.01805 0.01913 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02127 0.02150 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02420 Eigenvalues --- 0.02466 0.02512 0.02862 0.03660 0.04012 Eigenvalues --- 0.04911 0.05007 0.05179 0.05486 0.05629 Eigenvalues --- 0.05679 0.05854 0.06515 0.06804 0.07094 Eigenvalues --- 0.07922 0.08132 0.08429 0.09294 0.12630 Eigenvalues --- 0.14389 0.14643 0.15564 0.15983 0.15998 Eigenvalues --- 0.16000 0.16005 0.16011 0.16012 0.16019 Eigenvalues --- 0.16039 0.16056 0.16125 0.16388 0.17273 Eigenvalues --- 0.17680 0.19393 0.19412 0.20311 0.21877 Eigenvalues --- 0.22463 0.22732 0.23261 0.23783 0.23915 Eigenvalues --- 0.24290 0.24311 0.24830 0.24959 0.24974 Eigenvalues --- 0.25083 0.25712 0.26003 0.26625 0.26979 Eigenvalues --- 0.27760 0.29196 0.29453 0.30476 0.31960 Eigenvalues --- 0.32466 0.32966 0.33828 0.34205 0.34466 Eigenvalues --- 0.34526 0.34569 0.34618 0.35019 0.35293 Eigenvalues --- 0.35345 0.35376 0.35420 0.35541 0.35585 Eigenvalues --- 0.35662 0.35864 0.35925 0.36219 0.36720 Eigenvalues --- 0.37245 0.41665 0.41908 0.42219 0.42747 Eigenvalues --- 0.42774 0.43284 0.44741 0.45193 0.45557 Eigenvalues --- 0.46449 0.46677 0.46929 0.47229 0.47506 Eigenvalues --- 0.47858 0.48216 0.48840 0.50671 0.50858 Eigenvalues --- 0.52230 0.53052 0.55047 0.55286 0.60028 Eigenvalues --- 0.62483 0.63351 1.22172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.34494897D-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= 1.33198963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000786 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 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-0.00239 D103 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13937 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.621852D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590300 2 9 0 -3.561217 -1.044537 1.720198 3 9 0 -6.948470 -0.992500 -1.519585 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029989 2.790302 -0.216732 8 7 0 -3.936928 3.410368 0.845887 9 7 0 8.793498 0.589427 -1.734733 10 6 0 -1.523647 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411121 -0.971223 15 6 0 0.517002 -1.309899 0.857778 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033546 0.123076 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398354 2.372218 1.469225 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795931 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173476 26 6 0 5.138160 -0.428334 1.262852 27 6 0 4.130929 -0.412514 -0.931876 28 6 0 6.369392 -0.129022 0.707637 29 6 0 5.357837 -0.113188 -1.499509 30 6 0 6.490291 0.031071 -0.682842 31 6 0 7.754766 0.337877 -1.259976 32 1 0 -1.481427 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753143 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733875 36 1 0 -1.751780 -2.572785 -1.400849 37 1 0 -0.343380 -3.382356 -0.695410 38 1 0 -1.066910 1.333380 -1.264872 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367667 0.874755 41 1 0 -5.107012 -0.188738 -3.168408 42 1 0 -3.781569 1.871232 2.347614 43 1 0 3.091540 -1.057680 3.209262 44 1 0 -3.188792 4.403063 -0.906445 45 1 0 5.064400 -0.547710 2.339266 46 1 0 3.252311 -0.524458 -1.557673 47 1 0 7.243064 -0.017197 1.340812 48 1 0 5.449591 0.010672 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418312 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806093 4.560959 6.340226 2.860175 1.361090 8 N 6.986251 4.555409 5.835245 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618483 11.437865 10 C 3.770001 2.880339 5.669311 1.412115 2.464649 11 C 2.837430 3.124516 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735804 3.312273 17 C 6.203070 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970322 4.343083 5.731332 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763889 3.429829 5.732158 4.209024 1.345714 22 C 1.710461 6.013591 10.140196 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774633 25 C 6.932059 5.056359 6.174715 4.065195 2.089829 26 C 4.688126 8.733158 12.415590 6.487234 7.791365 27 C 4.985196 8.161009 11.110124 5.011765 7.058596 28 C 6.063033 10.023994 13.530394 7.444160 8.884438 29 C 6.297778 9.528035 12.337697 6.194305 8.246855 30 C 6.763945 10.390590 13.503634 7.325429 9.096810 31 C 8.182724 11.783208 14.765583 8.563174 10.367121 32 H 2.792925 2.385756 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962467 6.901495 2.519171 5.198592 36 H 4.846535 3.917976 5.432953 3.122847 5.125808 37 H 3.965151 4.653497 7.072333 3.840563 5.918630 38 H 5.098156 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636793 2.990638 5.760681 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588799 44 H 7.884880 6.059232 6.604787 4.669153 3.130835 45 H 4.405428 8.662064 12.625276 6.919265 7.888377 46 H 4.927606 7.578857 10.211583 4.179185 6.524340 47 H 6.756441 10.859644 14.509746 8.451436 9.721351 48 H 7.127399 10.037101 12.483143 6.418970 8.668490 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148814 13.292142 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134560 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138377 4.253065 12.993421 2.566595 17 C 5.484095 3.631048 4.467597 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024723 4.696085 14.280176 3.858789 20 C 6.819274 4.603295 4.892103 13.600014 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194949 4.979877 14.531088 4.325238 24 C 2.452588 6.937156 8.888708 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340842 4.068920 26 C 3.742588 7.995696 9.862389 4.835581 6.806983 27 C 2.837169 6.980428 9.103031 4.836116 5.720666 28 C 4.878959 8.940163 10.898010 3.515342 7.934957 29 C 4.221679 8.040880 10.213177 3.514650 7.021093 30 C 5.078938 8.968043 11.067228 2.592875 8.036575 31 C 6.469144 10.141212 12.270720 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161684 34 H 4.064623 3.309015 3.924238 11.197937 2.202371 35 H 2.751560 5.345385 7.080451 9.271869 2.816164 36 H 4.023484 5.499294 6.754318 11.014262 2.759547 37 H 3.183876 6.416813 7.837747 10.016875 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242336 3.560175 4.832846 11.546661 2.715847 40 H 7.614629 5.835360 5.195041 15.125445 4.720079 41 H 7.550462 5.201455 5.516994 13.995898 4.713407 42 H 6.478840 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264604 8.657272 7.724531 5.755565 44 H 7.321436 2.102266 2.148445 12.601792 4.909997 45 H 4.100889 8.246563 9.945876 5.638858 7.038924 46 H 2.460554 6.378750 8.540790 5.654808 5.005805 47 H 5.844778 9.813130 11.704075 3.497258 8.886351 48 H 4.853571 8.320126 10.552555 3.495725 7.398330 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822404 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798529 2.532145 3.406080 5.983123 5.409424 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686683 8.310123 6.611291 4.721901 27 C 5.226541 6.042649 7.130992 5.283539 4.131420 28 C 7.355512 7.864165 9.434608 7.671556 5.972226 29 C 6.590226 7.322477 8.409751 6.556355 5.515669 30 C 7.549007 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054401 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692712 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592662 4.909103 40 H 5.173257 5.056533 3.427956 5.630722 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941146 2.866207 3.708798 6.203544 5.551299 43 H 4.942766 5.336149 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812771 7.234432 7.034438 45 H 6.337649 6.752562 8.532904 6.953677 4.842991 46 H 4.581351 5.543489 6.331370 4.472240 3.732724 47 H 8.292673 8.714800 10.397281 8.667362 6.866172 48 H 7.060263 7.833651 8.699381 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401360 4.127915 6.923522 4.113618 4.742117 22 C 6.648667 7.239595 1.376698 8.009933 8.519023 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566208 4.128954 7.413986 5.155743 4.760372 26 C 9.123564 9.107739 2.503404 10.489832 10.477927 27 C 8.195542 7.622832 2.482200 9.482271 8.981273 28 C 10.335559 10.121417 3.772486 11.691092 11.500315 29 C 9.522872 8.802423 3.759234 10.792267 10.148687 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860079 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199792 4.724657 4.237559 5.202143 35 H 4.539352 3.777871 4.083896 5.555849 4.933736 36 H 3.349693 2.966041 5.334029 4.133216 3.812909 37 H 4.556413 4.597008 4.285214 5.520690 5.550462 38 H 3.973922 2.854279 4.934474 5.021097 4.166347 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307301 4.621232 7.160113 3.950652 5.121864 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447495 4.658550 8.147610 5.912388 5.173678 45 H 9.206792 9.460041 2.733649 10.582460 10.810952 46 H 7.468711 6.705638 2.674490 8.703319 8.042701 47 H 11.247789 11.132235 4.647639 12.615165 12.512766 48 H 9.894481 8.925785 4.628870 11.104676 10.231614 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218622 8.240856 0.000000 26 C 8.986532 3.010136 11.079748 1.404559 9.261218 27 C 8.379148 3.777843 9.802796 1.404032 8.284844 28 C 10.111631 4.392845 12.196991 2.426376 10.191836 29 C 9.574001 4.954290 11.044419 2.426678 9.309570 30 C 10.387380 5.210117 12.189878 2.806850 10.221499 31 C 11.661011 6.609103 13.463824 4.230265 11.360631 32 H 4.769390 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433257 5.189379 6.035044 4.135253 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299431 6.363400 6.446796 37 H 6.865394 4.714487 5.933715 5.295837 7.529689 38 H 3.740334 5.586767 5.064186 5.679999 3.226883 39 H 4.612225 7.203450 3.373450 7.386033 4.188984 40 H 4.580899 8.529222 2.162871 10.014058 5.866172 41 H 5.566475 9.384011 2.144896 9.807552 5.255284 42 H 1.081392 6.871800 4.810559 8.371954 3.148959 43 H 7.543915 1.080710 9.798239 2.938109 8.440322 44 H 3.132419 8.506093 5.763713 8.848842 1.081007 45 H 8.994506 2.702872 11.293049 2.164293 9.476083 46 H 7.860291 4.051100 8.925170 2.148091 7.682228 47 H 10.907134 5.049339 13.172447 3.409734 11.037115 48 H 10.010300 5.899637 11.225779 3.410383 9.555899 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746238 5.232930 6.893499 6.470550 7.216641 34 H 6.978750 6.630211 8.243290 7.949884 8.682475 35 H 6.243821 4.595710 7.172039 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523697 8.673370 37 H 6.527505 5.375436 7.590390 6.621020 7.638763 38 H 6.927909 5.493320 7.831220 6.589764 7.690648 39 H 8.742519 7.056204 9.650284 8.145991 9.392190 40 H 11.160580 10.311507 12.408546 11.647650 12.640892 41 H 11.164991 9.507456 12.113428 10.597358 11.862706 42 H 9.275036 8.864434 10.475331 10.112716 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868454 8.761778 10.700652 9.684685 10.623039 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312227 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929661 2.487164 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560993 3.493459 3.464484 39 H 10.550663 4.310622 4.500695 4.652959 3.455205 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013254 5.809568 6.567533 6.204943 5.485713 42 H 12.184126 4.674074 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584695 5.188158 5.963969 44 H 11.679563 6.869987 4.781296 5.187250 7.118220 45 H 4.580052 6.829907 5.822411 6.886265 6.743325 46 H 4.593947 5.574520 4.861664 6.218388 3.671028 47 H 2.674325 8.946702 7.719856 9.030248 8.213129 48 H 2.673213 8.048687 7.041218 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116942 4.647605 2.381580 0.000000 40 H 4.947232 6.184765 5.997772 4.953095 0.000000 41 H 4.479455 6.245567 4.718338 2.499416 4.300262 42 H 6.157947 6.977201 4.550683 5.269996 4.180372 43 H 6.856123 5.696425 6.559554 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557407 6.651525 45 H 8.034283 6.818252 7.356716 9.205902 11.167299 46 H 5.409359 4.673336 4.710941 6.088201 9.580724 47 H 9.744484 8.545445 8.813020 10.686978 13.296084 48 H 7.740088 6.971235 6.776923 8.169659 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423338 7.520678 0.000000 44 H 5.466322 4.165387 9.284467 0.000000 45 H 11.572422 9.170743 2.215658 10.156769 0.000000 46 H 8.519710 8.394407 4.799358 8.135869 4.297713 47 H 13.148645 11.230421 4.669997 11.550432 2.454574 48 H 10.575237 10.625099 6.335720 9.833291 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935826 0.0605729 0.0594233 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 3101.9882261706 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3051 1952. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2280 1730. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 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 -0.000000333 -0.000004214 -0.000002032 2 9 -0.000000190 -0.000003069 -0.000001953 3 9 0.000000423 0.000002028 -0.000002531 4 8 0.000000113 0.000001853 0.000000704 5 7 0.000000037 -0.000001491 0.000002701 6 7 0.000000005 -0.000000256 -0.000001228 7 7 -0.000000353 0.000000221 0.000004518 8 7 -0.000000514 -0.000001418 0.000005000 9 7 0.000000196 0.000003319 0.000002609 10 6 0.000000127 0.000000088 -0.000000303 11 6 0.000000034 -0.000000498 -0.000002409 12 6 -0.000000266 -0.000001881 0.000001338 13 6 0.000000260 0.000000620 -0.000000969 14 6 0.000000312 0.000001497 -0.000003863 15 6 0.000000006 -0.000001377 -0.000001884 16 6 -0.000000161 -0.000001012 -0.000001780 17 6 0.000000129 0.000002671 -0.000000834 18 6 -0.000000282 -0.000001592 -0.000000861 19 6 -0.000000072 -0.000000559 -0.000002452 20 6 0.000000359 0.000003152 -0.000001067 21 6 -0.000000493 -0.000002713 0.000003619 22 6 -0.000000347 -0.000003728 -0.000001138 23 6 0.000000228 0.000001578 -0.000002132 24 6 -0.000000090 -0.000000532 -0.000000115 25 6 0.000000038 -0.000000148 0.000005578 26 6 -0.000000002 -0.000001759 0.000000415 27 6 0.000000215 0.000001776 0.000000039 28 6 -0.000000050 -0.000000767 0.000000772 29 6 0.000000430 0.000002776 0.000000988 30 6 0.000000107 0.000001473 0.000001320 31 6 0.000000017 0.000002452 0.000002076 32 1 -0.000000081 -0.000001769 -0.000003251 33 1 -0.000000280 -0.000002017 0.000001991 34 1 -0.000000380 -0.000003453 0.000000530 35 1 0.000000398 0.000002787 -0.000003035 36 1 0.000000354 0.000002140 -0.000004292 37 1 0.000000309 0.000001081 -0.000005371 38 1 0.000000104 0.000001954 0.000002182 39 1 0.000000417 0.000003912 0.000000034 40 1 -0.000000053 -0.000001821 -0.000003011 41 1 0.000000548 0.000004807 -0.000000929 42 1 -0.000000552 -0.000004146 0.000002690 43 1 -0.000000471 -0.000005063 -0.000001019 44 1 -0.000000154 0.000001245 0.000006849 45 1 -0.000000385 -0.000003527 0.000000147 46 1 0.000000251 0.000002684 -0.000000122 47 1 -0.000000287 -0.000001777 0.000001346 48 1 0.000000382 0.000004470 0.000001136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006849 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000048 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 20 21 57 Trust test= 0.00D+00 RLast= 2.52D-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 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00294 0.00418 0.00550 Eigenvalues --- 0.00730 0.00978 0.01361 0.01431 0.01528 Eigenvalues --- 0.01575 0.01805 0.01914 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02128 0.02150 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02421 Eigenvalues --- 0.02466 0.02507 0.02859 0.03665 0.04015 Eigenvalues --- 0.04911 0.04999 0.05176 0.05485 0.05628 Eigenvalues --- 0.05678 0.05856 0.06505 0.06809 0.07098 Eigenvalues --- 0.07934 0.08134 0.08418 0.09302 0.12628 Eigenvalues --- 0.14367 0.14638 0.15556 0.15980 0.15998 Eigenvalues --- 0.16001 0.16004 0.16011 0.16013 0.16018 Eigenvalues --- 0.16052 0.16054 0.16120 0.16396 0.17273 Eigenvalues --- 0.17675 0.19381 0.19514 0.20390 0.21870 Eigenvalues --- 0.22481 0.22726 0.23255 0.23787 0.23918 Eigenvalues --- 0.24285 0.24301 0.24825 0.24957 0.24974 Eigenvalues --- 0.25088 0.25728 0.25996 0.26618 0.27003 Eigenvalues --- 0.27772 0.29208 0.29439 0.30438 0.31944 Eigenvalues --- 0.32518 0.32987 0.33812 0.34204 0.34463 Eigenvalues --- 0.34526 0.34569 0.34618 0.35033 0.35289 Eigenvalues --- 0.35341 0.35377 0.35420 0.35542 0.35583 Eigenvalues --- 0.35661 0.35847 0.35926 0.36241 0.36738 Eigenvalues --- 0.37123 0.41620 0.41954 0.42204 0.42742 Eigenvalues --- 0.42946 0.43249 0.44639 0.45229 0.45670 Eigenvalues --- 0.46575 0.46682 0.46937 0.47298 0.47504 Eigenvalues --- 0.47841 0.48310 0.48843 0.50582 0.51093 Eigenvalues --- 0.52411 0.53083 0.55151 0.55287 0.59967 Eigenvalues --- 0.62467 0.63363 1.22101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.28526522D-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= 1.32467861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000300 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89786 0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 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2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D2 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 -0.00000 0.00000 -0.00000 -0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 -0.00000 -0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 -0.00000 -0.00000 1.31909 D8 3.00415 -0.00000 0.00000 -0.00000 -0.00000 3.00415 D9 0.01596 0.00000 0.00000 0.00000 0.00000 0.01596 D10 -1.03730 0.00000 0.00000 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D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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 0.000003 0.000004 YES Predicted change in Energy=-8.370714D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457129 2.590301 2 9 0 -3.561220 -1.044536 1.720197 3 9 0 -6.948467 -0.992499 -1.519591 4 8 0 -0.807964 0.396977 -1.196141 5 7 0 -2.255499 1.996878 0.865947 6 7 0 1.600500 -1.023720 0.196347 7 7 0 -2.029990 2.790302 -0.216729 8 7 0 -3.936931 3.410366 0.845888 9 7 0 8.793497 0.589425 -1.734737 10 6 0 -1.523646 -0.146202 -0.106725 11 6 0 -0.842412 -1.501572 0.249887 12 6 0 -1.426840 0.829495 1.088580 13 6 0 -2.985992 -0.386917 -0.484876 14 6 0 -0.759860 -2.411120 -0.971221 15 6 0 0.517002 -1.309899 0.857779 16 6 0 -3.939267 -0.822877 0.435768 17 6 0 -3.439740 -0.164641 -1.786895 18 6 0 2.689730 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123072 20 6 0 -4.766593 -0.363460 -2.154540 21 6 0 -3.398357 2.372216 1.469226 22 6 0 2.417464 -1.094119 2.365328 23 6 0 -5.661034 -0.795930 -1.187262 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067697 3.617780 -0.173473 26 6 0 5.138161 -0.428331 1.262851 27 6 0 4.130929 -0.412518 -0.931877 28 6 0 6.369392 -0.129020 0.707635 29 6 0 5.357837 -0.113192 -1.499511 30 6 0 6.490291 0.031070 -0.682844 31 6 0 7.754766 0.337875 -1.259980 32 1 0 -1.481427 -1.970427 1.006734 33 1 0 -0.386720 1.149851 1.197315 34 1 0 -1.753145 0.369436 2.022097 35 1 0 -0.119316 -1.965825 -1.733873 36 1 0 -1.751781 -2.572785 -1.400847 37 1 0 -0.343380 -3.382355 -0.695409 38 1 0 -1.066910 1.333381 -1.264869 39 1 0 -2.718390 0.168888 -2.525222 40 1 0 -5.976048 -1.367667 0.874750 41 1 0 -5.107007 -0.188737 -3.168411 42 1 0 -3.781574 1.871228 2.347614 43 1 0 3.091541 -1.057678 3.209263 44 1 0 -3.188793 4.403063 -0.906441 45 1 0 5.064401 -0.547704 2.339265 46 1 0 3.252311 -0.524464 -1.557673 47 1 0 7.243064 -0.017193 1.340810 48 1 0 5.449591 0.010665 -2.573436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428367 0.000000 3 F 8.749041 4.687471 0.000000 4 O 4.498562 4.261855 6.304049 0.000000 5 N 4.899377 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381998 8.719533 3.123796 4.943794 7 N 5.806092 4.560958 6.340225 2.860175 1.361090 8 N 6.986251 4.555406 5.835243 4.800085 2.196717 9 N 9.349465 12.932341 15.822712 9.618481 11.437867 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837431 3.124518 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964207 2.371856 4.139876 2.421610 2.835634 14 C 3.988495 4.118119 6.372759 2.817501 5.004255 15 C 1.755828 4.176851 7.841292 2.981199 4.315275 16 C 5.209459 1.357133 3.592699 3.735804 3.312272 17 C 6.203070 3.617827 3.614964 2.755113 3.621072 18 C 2.543161 6.290647 9.970321 4.343081 5.731333 19 C 6.531901 2.340440 2.347468 4.869726 4.339878 20 C 7.366537 4.114654 2.357843 4.143372 4.582589 21 C 5.763889 3.429826 5.732156 4.209023 1.345715 22 C 1.710460 6.013594 10.140197 5.030985 5.799913 23 C 7.480105 3.595045 1.344085 4.997539 4.859333 24 C 3.975739 7.678382 11.131056 5.174411 6.774635 25 C 6.932058 5.056357 6.174713 4.065195 2.089829 26 C 4.688127 8.733161 12.415589 6.487232 7.791366 27 C 4.985196 8.161011 11.110122 5.011765 7.058599 28 C 6.063034 10.023997 13.530392 7.444157 8.884439 29 C 6.297778 9.528038 12.337694 6.194305 8.246858 30 C 6.763945 10.390592 13.503631 7.325427 9.096812 31 C 8.182724 11.783210 14.765580 8.563172 10.367124 32 H 2.792926 2.385758 6.101409 3.303152 4.044566 33 H 3.170871 3.894380 7.418070 2.544188 2.078363 34 H 3.159274 2.315080 6.433490 3.354278 2.058545 35 H 4.442131 4.962467 6.901492 2.519172 5.198592 36 H 4.846536 3.917975 5.432950 3.122848 5.125807 37 H 3.965152 4.653498 7.072331 3.840563 5.918630 38 H 5.098155 4.559243 6.329875 0.973975 2.528507 39 H 6.396867 4.495148 4.500408 2.338420 3.880186 40 H 6.952792 2.578873 2.611363 5.840517 5.016245 41 H 8.319084 5.198109 2.599156 4.765992 5.402227 42 H 5.636794 2.990634 5.760679 4.855303 2.130734 43 H 2.444027 6.817383 11.098111 6.060506 6.588799 44 H 7.884879 6.059230 6.604785 4.669153 3.130835 45 H 4.405429 8.662068 12.625276 6.919262 7.888377 46 H 4.927606 7.578860 10.211580 4.179186 6.524344 47 H 6.756442 10.859647 14.509744 8.451433 9.721352 48 H 7.127399 10.037103 12.483139 6.418970 8.668495 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620402 11.148815 13.292145 0.000000 10 C 3.259168 2.981869 4.402339 10.470674 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659955 2.431540 3.608372 10.605850 1.545998 13 C 4.680330 3.328749 4.134559 11.885780 1.529509 14 C 2.976473 5.407151 6.876435 10.042552 2.541766 15 C 1.301291 4.945037 6.489881 8.878566 2.539430 16 C 5.548574 4.138376 4.253063 12.993421 2.566596 17 C 5.484093 3.631048 4.467596 12.256566 2.548475 18 C 1.377935 6.116901 7.904881 6.863498 4.428013 19 C 6.872886 5.024722 4.696082 14.280175 3.858790 20 C 6.819272 4.603295 4.892102 13.600010 3.841542 21 C 6.175853 2.211259 1.325280 12.731262 3.512918 22 C 2.318807 6.444812 7.935831 7.765220 4.747836 23 C 7.395683 5.194948 4.979875 14.531084 4.325238 24 C 2.452589 6.937157 8.888710 5.399723 5.566855 25 C 6.593356 1.327941 1.355612 12.340843 4.068920 26 C 3.742588 7.995696 9.862390 4.835581 6.806983 27 C 2.837170 6.980431 9.103035 4.836115 5.720666 28 C 4.878959 8.940163 10.898012 3.515342 7.934956 29 C 4.221679 8.040883 10.213181 3.514650 7.021093 30 C 5.078938 8.968044 11.067231 2.592874 8.036574 31 C 6.469143 10.141213 12.270723 1.169459 9.362331 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110529 2.718628 4.223437 9.653362 2.161684 34 H 4.064626 3.309015 3.924238 11.197940 2.202371 35 H 2.751559 5.345386 7.080450 9.271868 2.816164 36 H 4.023483 5.499295 6.754316 11.014261 2.759547 37 H 3.183875 6.416813 7.837746 10.016874 3.494605 38 H 3.847876 2.036846 4.123855 9.899590 1.933668 39 H 5.242333 3.560175 4.832846 11.546656 2.715847 40 H 7.614631 5.835358 5.195038 15.125445 4.720079 41 H 7.550459 5.201455 5.516993 13.995891 4.713406 42 H 6.478842 3.238610 2.155983 13.283110 3.897697 43 H 3.361847 7.264602 8.657273 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601793 4.909997 45 H 4.100890 8.246561 9.945877 5.638857 7.038923 46 H 2.460553 6.378754 8.540795 5.654807 5.005806 47 H 5.844778 9.813128 11.704076 3.497258 8.886350 48 H 4.853571 8.320131 10.552560 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545356 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047883 0.000000 15 C 1.501426 2.899793 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822404 4.502624 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463755 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842985 5.841968 20 C 4.740861 4.805716 2.441078 4.652641 6.155176 21 C 4.798528 2.532145 3.406079 5.983122 5.409424 22 C 3.907416 4.484312 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164980 6.527978 24 C 4.932263 5.639588 7.049592 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686684 8.310122 6.611291 4.721901 27 C 5.226541 6.042652 7.130991 5.283538 4.131420 28 C 7.355512 7.864166 9.434607 7.671556 5.972226 29 C 6.590226 7.322481 8.409750 6.556354 5.515669 30 C 7.549007 8.152079 9.487563 7.655856 6.312835 31 C 8.920467 9.489959 10.793053 8.952050 7.719150 32 H 1.095894 2.801650 2.645018 2.151087 2.110026 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894287 4.204529 3.054402 35 H 2.161875 4.182066 3.502967 1.090974 2.748054 36 H 2.167803 4.228279 2.672133 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741836 39 H 3.743122 3.894107 2.131559 3.592660 4.909101 40 H 5.173258 5.056533 3.427956 5.630721 6.493329 41 H 5.620949 5.718601 3.426271 5.353907 7.006903 42 H 4.941145 2.866207 3.708797 6.203541 5.551300 43 H 4.942766 5.336149 7.143738 5.843076 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752563 8.532904 6.953678 4.842992 46 H 4.581350 5.543493 6.331369 4.472238 3.732724 47 H 8.292673 8.714801 10.397280 8.667362 6.866172 48 H 7.060263 7.833655 8.699380 6.854882 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656020 6.785452 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757758 1.391126 8.125540 2.427335 0.000000 21 C 3.401357 4.127914 6.923524 4.113615 4.742116 22 C 6.648669 7.239594 1.376698 8.009935 8.519022 23 C 2.366313 2.385840 8.640817 1.387369 1.386608 24 C 7.941048 7.779462 1.463898 9.287157 9.147578 25 C 4.566206 4.128953 7.413987 5.155741 4.760372 26 C 9.123565 9.107736 2.503405 10.489833 10.477925 27 C 8.195543 7.622829 2.482200 9.482271 8.981270 28 C 10.335560 10.121414 3.772486 11.691092 11.500311 29 C 9.522873 8.802420 3.759234 10.792267 10.148683 30 C 10.524077 9.993134 4.270644 11.837826 11.359532 31 C 11.873218 11.218160 5.694047 13.171559 12.572849 32 H 2.771976 3.860080 4.307505 4.003369 4.834078 33 H 4.134271 4.467026 3.698081 5.457753 5.719119 34 H 2.952487 4.199793 4.724660 4.237560 5.202143 35 H 4.539351 3.777868 4.083896 5.555847 4.933732 36 H 3.349691 2.966040 5.334028 4.133213 3.812907 37 H 4.556413 4.597007 4.285214 5.520689 5.550460 38 H 3.973921 2.854278 4.934473 5.021096 4.166345 39 H 3.352851 1.084765 6.559265 3.870424 2.148473 40 H 2.153596 3.868395 8.680029 1.082753 3.412888 41 H 3.841335 2.165398 8.883671 3.402173 1.083672 42 H 3.307298 4.621231 7.160116 3.950649 5.121863 43 H 7.561724 8.271441 2.221415 8.914807 9.539527 44 H 5.447493 4.658550 8.147610 5.912386 5.173677 45 H 9.206794 9.460039 2.733649 10.582462 10.810951 46 H 7.468712 6.705636 2.674490 8.703319 8.042698 47 H 11.247789 11.132231 4.647639 12.615166 12.512763 48 H 9.894481 8.925781 4.628871 11.104675 10.231610 21 22 23 24 25 21 C 0.000000 22 C 6.829513 0.000000 23 C 4.713150 8.830172 0.000000 24 C 8.026604 2.531918 9.800240 0.000000 25 C 2.087876 7.663844 5.218621 8.240858 0.000000 26 C 8.986534 3.010136 11.079747 1.404559 9.261218 27 C 8.379152 3.777843 9.802794 1.404032 8.284847 28 C 10.111633 4.392846 12.196990 2.426376 10.191836 29 C 9.574006 4.954290 11.044417 2.426678 9.309573 30 C 10.387383 5.210117 12.189875 2.806850 10.221501 31 C 11.661014 6.609103 13.463821 4.230265 11.360632 32 H 4.769389 4.220788 4.864378 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770199 3.893247 34 H 2.650192 4.433259 5.189380 6.035048 4.135252 35 H 6.311145 4.898834 5.690174 4.866032 6.504186 36 H 5.949921 5.809744 4.299429 6.363400 6.446796 37 H 6.865393 4.714487 5.933714 5.295837 7.529689 38 H 3.740334 5.586765 5.064185 5.679998 3.226883 39 H 4.612225 7.203448 3.373450 7.386029 4.188985 40 H 4.580896 8.529226 2.162871 10.014060 5.866170 41 H 5.566474 9.384010 2.144896 9.807548 5.255284 42 H 1.081393 6.871803 4.810557 8.371958 3.148959 43 H 7.543916 1.080710 9.798240 2.938109 8.440321 44 H 3.132419 8.506092 5.763711 8.848842 1.081007 45 H 8.994508 2.702873 11.293049 2.164293 9.476082 46 H 7.860296 4.051100 8.925167 2.148091 7.682232 47 H 10.907136 5.049339 13.172446 3.409733 11.037114 48 H 10.010305 5.899638 11.225776 3.410383 9.555903 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404876 1.403641 0.000000 31 C 3.714615 3.715229 2.451277 2.450735 1.423415 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746239 5.232935 6.893501 6.470555 7.216644 34 H 6.978753 6.630215 8.243293 7.949888 8.682479 35 H 6.243821 4.595709 7.172039 5.786741 6.984207 36 H 7.691896 6.284343 8.739058 7.523696 8.673369 37 H 6.527506 5.375434 7.590390 6.621018 7.638762 38 H 6.927908 5.493321 7.831218 6.589765 7.690647 39 H 8.742515 7.056200 9.650280 8.145986 9.392186 40 H 11.160583 10.311508 12.408548 11.647650 12.640892 41 H 11.164988 9.507451 12.113424 10.597353 11.862701 42 H 9.275039 8.864438 10.475335 10.112721 10.866511 43 H 2.893657 4.318055 4.226684 5.310433 5.280660 44 H 9.868453 8.761781 10.700651 9.684688 10.623040 45 H 1.085522 3.404411 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873861 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542915 3.312226 0.000000 34 H 10.058499 2.565103 1.776635 0.000000 35 H 8.217832 3.060441 4.286118 4.714887 0.000000 36 H 9.943149 2.496472 4.740449 4.513669 1.773203 37 H 8.929659 2.487164 4.911739 4.842336 1.770642 38 H 8.877669 4.030776 2.560994 3.493459 3.464485 39 H 10.550658 4.310623 4.500695 4.652960 3.455202 40 H 14.000042 4.536778 6.138609 4.708167 6.439256 41 H 13.013248 5.809568 6.567533 6.204943 5.485709 42 H 12.184130 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188160 5.963969 44 H 11.679564 6.869986 4.781296 5.187250 7.118220 45 H 4.580052 6.829908 5.822410 6.886267 6.743325 46 H 4.593947 5.574520 4.861670 6.218393 3.671026 47 H 2.674325 8.946703 7.719857 9.030251 8.213129 48 H 2.673213 8.048687 7.041223 8.551435 5.968592 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968081 4.804784 0.000000 39 H 3.116942 4.647604 2.381579 0.000000 40 H 4.947229 6.184765 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718336 2.499416 4.300262 42 H 6.157944 6.977199 4.550683 5.269996 4.180369 43 H 6.856123 5.696425 6.559552 8.254943 9.368415 44 H 7.139460 8.291782 3.748841 4.557408 6.651522 45 H 8.034284 6.818253 7.356713 9.205899 11.167302 46 H 5.409357 4.673332 4.710943 6.088198 9.580724 47 H 9.744484 8.545446 8.813018 10.686973 13.296086 48 H 7.740086 6.971232 6.776924 8.169655 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035458 0.000000 43 H 10.423337 7.520681 0.000000 44 H 5.466322 4.165387 9.284466 0.000000 45 H 11.572419 9.170745 2.215659 10.156767 0.000000 46 H 8.519705 8.394411 4.799359 8.135874 4.297713 47 H 13.148641 11.230425 4.669997 11.550430 2.454574 48 H 10.575231 10.625103 6.335721 9.833295 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935826 0.0605729 0.0594234 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 3101.9882632680 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3164 2865. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1460 487. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000356 -0.000004196 -0.000002066 2 9 -0.000000244 -0.000003042 -0.000002156 3 9 0.000000247 0.000002007 -0.000002586 4 8 0.000000175 0.000001861 0.000000722 5 7 -0.000000333 -0.000001593 0.000003145 6 7 0.000000057 -0.000000254 -0.000001188 7 7 -0.000000097 0.000000195 0.000004384 8 7 -0.000000287 -0.000001746 0.000005105 9 7 0.000000195 0.000003315 0.000002602 10 6 -0.000000025 0.000000015 -0.000000313 11 6 0.000000022 -0.000000479 -0.000002402 12 6 -0.000000241 -0.000001915 0.000001297 13 6 0.000000015 0.000000549 -0.000000902 14 6 0.000000289 0.000001498 -0.000003865 15 6 -0.000000107 -0.000001407 -0.000001860 16 6 0.000000018 -0.000000969 -0.000001861 17 6 0.000000351 0.000002657 -0.000000569 18 6 -0.000000061 -0.000001521 -0.000000842 19 6 0.000000099 -0.000000553 -0.000002304 20 6 0.000000381 0.000003196 -0.000001229 21 6 -0.000000405 -0.000002602 0.000003489 22 6 -0.000000302 -0.000003729 -0.000001242 23 6 0.000000205 0.000001541 -0.000002013 24 6 -0.000000042 -0.000000529 -0.000000074 25 6 -0.000000279 0.000000129 0.000005551 26 6 -0.000000321 -0.000001789 0.000000313 27 6 0.000000105 0.000001702 0.000000289 28 6 -0.000000166 -0.000000816 0.000001270 29 6 0.000000033 0.000002694 0.000000747 30 6 -0.000000030 0.000001444 0.000001354 31 6 0.000000594 0.000002596 0.000001826 32 1 -0.000000042 -0.000001749 -0.000003278 33 1 -0.000000275 -0.000001987 0.000001995 34 1 -0.000000358 -0.000003413 0.000000467 35 1 0.000000392 0.000002778 -0.000003034 36 1 0.000000391 0.000002140 -0.000004283 37 1 0.000000314 0.000001075 -0.000005377 38 1 0.000000124 0.000001964 0.000002179 39 1 0.000000391 0.000003905 0.000000012 40 1 -0.000000076 -0.000001823 -0.000003022 41 1 0.000000508 0.000004813 -0.000000986 42 1 -0.000000476 -0.000004054 0.000002558 43 1 -0.000000476 -0.000005068 -0.000001041 44 1 -0.000000126 0.000001244 0.000006822 45 1 -0.000000350 -0.000003532 0.000000098 46 1 0.000000300 0.000002711 -0.000000132 47 1 -0.000000171 -0.000001768 0.000001357 48 1 0.000000439 0.000004505 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006822 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000040 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 20 21 58 Trust test= 0.00D+00 RLast= 7.37D-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 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00293 0.00417 0.00552 Eigenvalues --- 0.00731 0.00979 0.01360 0.01430 0.01528 Eigenvalues --- 0.01575 0.01805 0.01914 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02151 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02421 Eigenvalues --- 0.02466 0.02506 0.02861 0.03669 0.04013 Eigenvalues --- 0.04913 0.05006 0.05178 0.05485 0.05629 Eigenvalues --- 0.05679 0.05855 0.06518 0.06806 0.07095 Eigenvalues --- 0.07916 0.08132 0.08418 0.09296 0.12617 Eigenvalues --- 0.14348 0.14660 0.15542 0.15977 0.15998 Eigenvalues --- 0.16001 0.16005 0.16010 0.16013 0.16018 Eigenvalues --- 0.16049 0.16055 0.16123 0.16392 0.17272 Eigenvalues --- 0.17683 0.19391 0.19479 0.20362 0.21873 Eigenvalues --- 0.22477 0.22718 0.23254 0.23780 0.23910 Eigenvalues --- 0.24286 0.24300 0.24825 0.24956 0.24978 Eigenvalues --- 0.25086 0.25711 0.25997 0.26628 0.27023 Eigenvalues --- 0.27777 0.29214 0.29456 0.30477 0.31966 Eigenvalues --- 0.32551 0.32964 0.33787 0.34204 0.34464 Eigenvalues --- 0.34526 0.34569 0.34610 0.35034 0.35286 Eigenvalues --- 0.35345 0.35377 0.35419 0.35542 0.35582 Eigenvalues --- 0.35661 0.35838 0.35926 0.36218 0.36739 Eigenvalues --- 0.37188 0.41567 0.41949 0.42193 0.42695 Eigenvalues --- 0.42896 0.43360 0.44877 0.45238 0.45767 Eigenvalues --- 0.46501 0.46677 0.46937 0.47249 0.47496 Eigenvalues --- 0.47848 0.48334 0.48813 0.50603 0.51315 Eigenvalues --- 0.52353 0.53059 0.55143 0.55285 0.59899 Eigenvalues --- 0.62474 0.63363 1.22023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.93203108D-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= 1.32495161D-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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 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2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 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 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.622361D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457131 2.590300 2 9 0 -3.561218 -1.044537 1.720198 3 9 0 -6.948469 -0.992499 -1.519586 4 8 0 -0.807965 0.396975 -1.196143 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029988 2.790302 -0.216732 8 7 0 -3.936928 3.410367 0.845886 9 7 0 8.793498 0.589428 -1.734734 10 6 0 -1.523646 -0.146203 -0.106727 11 6 0 -0.842412 -1.501573 0.249886 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411121 -0.971222 15 6 0 0.517002 -1.309900 0.857778 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123075 20 6 0 -4.766595 -0.363460 -2.154537 21 6 0 -3.398354 2.372217 1.469224 22 6 0 2.417464 -1.094121 2.365327 23 6 0 -5.661036 -0.795930 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067695 3.617780 -0.173476 26 6 0 5.138161 -0.428333 1.262852 27 6 0 4.130929 -0.412515 -0.931876 28 6 0 6.369392 -0.129022 0.707637 29 6 0 5.357837 -0.113188 -1.499510 30 6 0 6.490291 0.031072 -0.682842 31 6 0 7.754766 0.337878 -1.259977 32 1 0 -1.481428 -1.970428 1.006733 33 1 0 -0.386718 1.149850 1.197312 34 1 0 -1.753144 0.369437 2.022095 35 1 0 -0.119316 -1.965826 -1.733874 36 1 0 -1.751781 -2.572786 -1.400848 37 1 0 -0.343380 -3.382356 -0.695409 38 1 0 -1.066910 1.333379 -1.264871 39 1 0 -2.718393 0.168888 -2.525223 40 1 0 -5.976047 -1.367667 0.874754 41 1 0 -5.107011 -0.188737 -3.168408 42 1 0 -3.781570 1.871231 2.347613 43 1 0 3.091540 -1.057680 3.209262 44 1 0 -3.188792 4.403062 -0.906445 45 1 0 5.064400 -0.547709 2.339265 46 1 0 3.252310 -0.524459 -1.557673 47 1 0 7.243064 -0.017196 1.340812 48 1 0 5.449590 0.010672 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498563 4.261855 6.304050 0.000000 5 N 4.899378 3.418312 6.054017 2.984500 0.000000 6 N 2.573582 5.381996 8.719533 3.123796 4.943792 7 N 5.806093 4.560959 6.340226 2.860175 1.361090 8 N 6.986251 4.555409 5.835243 4.800085 2.196716 9 N 9.349465 12.932339 15.822715 9.618483 11.437864 10 C 3.770001 2.880340 5.669311 1.412115 2.464648 11 C 2.837431 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209458 1.357133 3.592699 3.735804 3.312272 17 C 6.203070 3.617826 3.614965 2.755113 3.621071 18 C 2.543161 6.290645 9.970321 4.343082 5.731332 19 C 6.531899 2.340440 2.347468 4.869726 4.339878 20 C 7.366537 4.114654 2.357844 4.143373 4.582589 21 C 5.763889 3.429828 5.732157 4.209023 1.345715 22 C 1.710461 6.013592 10.140196 5.030987 5.799912 23 C 7.480104 3.595045 1.344085 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174411 6.774632 25 C 6.932059 5.056359 6.174714 4.065195 2.089829 26 C 4.688127 8.733159 12.415589 6.487234 7.791364 27 C 4.985196 8.161009 11.110124 5.011765 7.058595 28 C 6.063033 10.023994 13.530393 7.444159 8.884437 29 C 6.297778 9.528036 12.337696 6.194304 8.246854 30 C 6.763945 10.390590 13.503633 7.325428 9.096809 31 C 8.182725 11.783209 14.765583 8.563173 10.367121 32 H 2.792926 2.385757 6.101408 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159274 2.315080 6.433489 3.354278 2.058545 35 H 4.442130 4.962467 6.901494 2.519171 5.198591 36 H 4.846536 3.917976 5.432952 3.122847 5.125808 37 H 3.965151 4.653498 7.072332 3.840563 5.918630 38 H 5.098156 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880185 40 H 6.952790 2.578873 2.611364 5.840517 5.016246 41 H 8.319085 5.198109 2.599157 4.765992 5.402226 42 H 5.636794 2.990636 5.760679 4.855303 2.130734 43 H 2.444027 6.817380 11.098110 6.060508 6.588799 44 H 7.884880 6.059232 6.604786 4.669153 3.130835 45 H 4.405428 8.662065 12.625276 6.919264 7.888377 46 H 4.927606 7.578858 10.211582 4.179184 6.524339 47 H 6.756442 10.859645 14.509745 8.451435 9.721351 48 H 7.127399 10.037102 12.483142 6.418969 8.668490 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148813 13.292142 0.000000 10 C 3.259168 2.981869 4.402339 10.470674 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680330 3.328749 4.134559 11.885781 1.529509 14 C 2.976473 5.407151 6.876435 10.042554 2.541766 15 C 1.301291 4.945036 6.489881 8.878567 2.539430 16 C 5.548574 4.138377 4.253064 12.993421 2.566595 17 C 5.484094 3.631048 4.467596 12.256569 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024723 4.696083 14.280176 3.858790 20 C 6.819274 4.603295 4.892101 13.600013 3.841542 21 C 6.175852 2.211259 1.325280 12.731258 3.512918 22 C 2.318807 6.444812 7.935830 7.765221 4.747836 23 C 7.395684 5.194948 4.979876 14.531087 4.325238 24 C 2.452588 6.937155 8.888708 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340841 4.068920 26 C 3.742588 7.995695 9.862389 4.835582 6.806983 27 C 2.837169 6.980427 9.103031 4.836116 5.720666 28 C 4.878959 8.940162 10.898010 3.515343 7.934957 29 C 4.221679 8.040879 10.213176 3.514651 7.021093 30 C 5.078938 8.968041 11.067228 2.592875 8.036574 31 C 6.469144 10.141211 12.270720 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110526 2.718628 4.223437 9.653359 2.161684 34 H 4.064624 3.309015 3.924237 11.197938 2.202371 35 H 2.751560 5.345385 7.080450 9.271870 2.816164 36 H 4.023484 5.499294 6.754317 11.014263 2.759547 37 H 3.183876 6.416813 7.837746 10.016876 3.494605 38 H 3.847875 2.036846 4.123855 9.899590 1.933668 39 H 5.242335 3.560175 4.832845 11.546660 2.715847 40 H 7.614630 5.835359 5.195040 15.125445 4.720079 41 H 7.550461 5.201455 5.516992 13.995896 4.713407 42 H 6.478840 3.238610 2.155983 13.283107 3.897698 43 H 3.361847 7.264603 8.657272 7.724531 5.755564 44 H 7.321435 2.102266 2.148444 12.601791 4.909997 45 H 4.100890 8.246562 9.945876 5.638858 7.038923 46 H 2.460553 6.378749 8.540790 5.654808 5.005805 47 H 5.844778 9.813128 11.704075 3.497258 8.886351 48 H 4.853571 8.320126 10.552554 3.495725 7.398330 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822404 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841967 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409424 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527978 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504625 6.180256 26 C 6.159967 6.686683 8.310123 6.611292 4.721901 27 C 5.226541 6.042649 7.130991 5.283540 4.131420 28 C 7.355512 7.864165 9.434608 7.671556 5.972226 29 C 6.590226 7.322477 8.409750 6.556355 5.515669 30 C 7.549008 8.152077 9.487563 7.655857 6.312835 31 C 8.920468 9.489956 10.793054 8.952052 7.719151 32 H 1.095894 2.801651 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054401 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222086 2.433551 2.692711 3.768527 3.741836 39 H 3.743123 3.894107 2.131559 3.592661 4.909102 40 H 5.173257 5.056533 3.427956 5.630722 6.493328 41 H 5.620949 5.718600 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708797 6.203543 5.551299 43 H 4.942766 5.336149 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234431 7.034438 45 H 6.337649 6.752562 8.532904 6.953678 4.842991 46 H 4.581350 5.543489 6.331369 4.472240 3.732724 47 H 8.292673 8.714800 10.397280 8.667362 6.866172 48 H 7.060263 7.833651 8.699380 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127914 6.923522 4.113617 4.742116 22 C 6.648668 7.239594 1.376698 8.009934 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287156 9.147580 25 C 4.566207 4.128953 7.413986 5.155742 4.760371 26 C 9.123564 9.107738 2.503405 10.489832 10.477927 27 C 8.195542 7.622831 2.482200 9.482271 8.981272 28 C 10.335560 10.121416 3.772486 11.691092 11.500314 29 C 9.522872 8.802421 3.759234 10.792267 10.148686 30 C 10.524077 9.993137 4.270644 11.837826 11.359535 31 C 11.873218 11.218163 5.694047 13.171560 12.572852 32 H 2.771975 3.860079 4.307505 4.003368 4.834077 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199792 4.724658 4.237559 5.202143 35 H 4.539352 3.777870 4.083896 5.555848 4.933735 36 H 3.349692 2.966041 5.334029 4.133215 3.812909 37 H 4.556413 4.597008 4.285214 5.520690 5.550462 38 H 3.973922 2.854279 4.934473 5.021097 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307300 4.621231 7.160114 3.950651 5.121863 43 H 7.561722 8.271441 2.221415 8.914805 9.539527 44 H 5.447494 4.658550 8.147609 5.912387 5.173677 45 H 9.206793 9.460040 2.733649 10.582461 10.810952 46 H 7.468711 6.705637 2.674490 8.703319 8.042700 47 H 11.247789 11.132234 4.647639 12.615166 12.512765 48 H 9.894481 8.925783 4.628871 11.104675 10.231613 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713151 8.830172 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240856 0.000000 26 C 8.986532 3.010136 11.079748 1.404559 9.261217 27 C 8.379148 3.777843 9.802795 1.404032 8.284844 28 C 10.111631 4.392846 12.196991 2.426376 10.191835 29 C 9.574001 4.954290 11.044419 2.426678 9.309569 30 C 10.387379 5.210117 12.189877 2.806850 10.221498 31 C 11.661011 6.609104 13.463824 4.230265 11.360630 32 H 4.769389 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650191 4.433258 5.189379 6.035045 4.135252 35 H 6.311145 4.898834 5.690176 4.866033 6.504186 36 H 5.949922 5.809744 4.299431 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586766 5.064186 5.679998 3.226883 39 H 4.612224 7.203450 3.373450 7.386031 4.188984 40 H 4.580898 8.529223 2.162871 10.014058 5.866172 41 H 5.566474 9.384011 2.144896 9.807551 5.255283 42 H 1.081392 6.871801 4.810557 8.371955 3.148959 43 H 7.543915 1.080710 9.798239 2.938109 8.440321 44 H 3.132419 8.506092 5.763711 8.848841 1.081007 45 H 8.994507 2.702872 11.293049 2.164293 9.476083 46 H 7.860291 4.051100 8.925169 2.148091 7.682227 47 H 10.907134 5.049339 13.172447 3.409734 11.037114 48 H 10.010300 5.899638 11.225778 3.410383 9.555898 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746238 5.232931 6.893499 6.470551 7.216641 34 H 6.978751 6.630211 8.243291 7.949885 8.682476 35 H 6.243822 4.595711 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523697 8.673370 37 H 6.527506 5.375437 7.590391 6.621020 7.638763 38 H 6.927908 5.493319 7.831219 6.589763 7.690646 39 H 8.742517 7.056202 9.650283 8.145989 9.392189 40 H 11.160581 10.311507 12.408546 11.647650 12.640892 41 H 11.164990 9.507454 12.113427 10.597356 11.862704 42 H 9.275037 8.864434 10.475331 10.112717 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868453 8.761777 10.700650 9.684684 10.623038 45 H 1.085522 3.404411 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312227 0.000000 34 H 10.058496 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286117 4.714887 0.000000 36 H 9.943151 2.496472 4.740448 4.513670 1.773203 37 H 8.929661 2.487164 4.911738 4.842336 1.770642 38 H 8.877669 4.030776 2.560993 3.493459 3.464485 39 H 10.550662 4.310622 4.500695 4.652959 3.455204 40 H 14.000042 4.536776 6.138609 4.708166 6.439257 41 H 13.013252 5.809568 6.567533 6.204942 5.485712 42 H 12.184127 4.674073 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188158 5.963969 44 H 11.679562 6.869987 4.781296 5.187250 7.118220 45 H 4.580053 6.829907 5.822410 6.886266 6.743325 46 H 4.593948 5.574520 4.861664 6.218389 3.671028 47 H 2.674326 8.946702 7.719856 9.030249 8.213129 48 H 2.673213 8.048687 7.041218 8.551432 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968081 4.804784 0.000000 39 H 3.116942 4.647605 2.381580 0.000000 40 H 4.947231 6.184765 5.997772 4.953095 0.000000 41 H 4.479455 6.245567 4.718337 2.499416 4.300262 42 H 6.157945 6.977200 4.550682 5.269995 4.180370 43 H 6.856123 5.696425 6.559554 8.254944 9.368412 44 H 7.139460 8.291782 3.748840 4.557406 6.651524 45 H 8.034283 6.818252 7.356715 9.205901 11.167300 46 H 5.409359 4.673336 4.710940 6.088200 9.580724 47 H 9.744485 8.545446 8.813019 10.686977 13.296085 48 H 7.740088 6.971235 6.776922 8.169658 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035458 0.000000 43 H 10.423338 7.520679 0.000000 44 H 5.466321 4.165387 9.284466 0.000000 45 H 11.572421 9.170743 2.215658 10.156768 0.000000 46 H 8.519708 8.394407 4.799358 8.135868 4.297713 47 H 13.148644 11.230422 4.669997 11.550431 2.454574 48 H 10.575235 10.625098 6.335721 9.833290 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935826 0.0605729 0.0594234 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 3101.9882560221 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3485 800. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2334 2252. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000348 -0.000004209 -0.000002081 2 9 -0.000000242 -0.000003044 -0.000002128 3 9 0.000000275 0.000002012 -0.000002581 4 8 0.000000155 0.000001868 0.000000685 5 7 -0.000000321 -0.000001590 0.000003138 6 7 0.000000009 -0.000000253 -0.000001224 7 7 -0.000000100 0.000000158 0.000004372 8 7 -0.000000325 -0.000001686 0.000005115 9 7 0.000000300 0.000003341 0.000002559 10 6 0.000000002 0.000000038 -0.000000299 11 6 0.000000045 -0.000000489 -0.000002388 12 6 -0.000000230 -0.000001888 0.000001301 13 6 0.000000061 0.000000565 -0.000000937 14 6 0.000000296 0.000001504 -0.000003862 15 6 -0.000000096 -0.000001400 -0.000001844 16 6 -0.000000000 -0.000000971 -0.000001801 17 6 0.000000342 0.000002662 -0.000000595 18 6 -0.000000101 -0.000001551 -0.000000832 19 6 0.000000061 -0.000000556 -0.000002335 20 6 0.000000368 0.000003189 -0.000001223 21 6 -0.000000386 -0.000002601 0.000003419 22 6 -0.000000341 -0.000003727 -0.000001190 23 6 0.000000234 0.000001546 -0.000002023 24 6 -0.000000027 -0.000000528 -0.000000103 25 6 -0.000000275 0.000000104 0.000005584 26 6 -0.000000178 -0.000001767 0.000000295 27 6 0.000000204 0.000001745 0.000000200 28 6 -0.000000111 -0.000000787 0.000000934 29 6 0.000000326 0.000002748 0.000000927 30 6 0.000000169 0.000001491 0.000001262 31 6 -0.000000087 0.000002430 0.000002128 32 1 -0.000000047 -0.000001763 -0.000003267 33 1 -0.000000278 -0.000002011 0.000001991 34 1 -0.000000363 -0.000003423 0.000000497 35 1 0.000000393 0.000002779 -0.000003034 36 1 0.000000380 0.000002139 -0.000004289 37 1 0.000000311 0.000001078 -0.000005377 38 1 0.000000113 0.000001962 0.000002167 39 1 0.000000393 0.000003914 0.000000004 40 1 -0.000000075 -0.000001822 -0.000003026 41 1 0.000000518 0.000004810 -0.000000965 42 1 -0.000000501 -0.000004082 0.000002591 43 1 -0.000000474 -0.000005064 -0.000001027 44 1 -0.000000124 0.000001249 0.000006822 45 1 -0.000000355 -0.000003526 0.000000128 46 1 0.000000275 0.000002699 -0.000000142 47 1 -0.000000249 -0.000001773 0.000001336 48 1 0.000000406 0.000004483 0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006822 RMS 0.000002061 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 0.000000021 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 20 21 59 Trust test= 0.00D+00 RLast= 6.09D-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 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00295 0.00418 0.00551 Eigenvalues --- 0.00731 0.00980 0.01362 0.01430 0.01528 Eigenvalues --- 0.01574 0.01805 0.01914 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02128 0.02150 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02423 Eigenvalues --- 0.02466 0.02504 0.02860 0.03676 0.04013 Eigenvalues --- 0.04911 0.05006 0.05175 0.05486 0.05628 Eigenvalues --- 0.05679 0.05854 0.06517 0.06809 0.07097 Eigenvalues --- 0.07929 0.08135 0.08413 0.09295 0.12627 Eigenvalues --- 0.14352 0.14661 0.15542 0.15980 0.15998 Eigenvalues --- 0.16001 0.16005 0.16009 0.16013 0.16019 Eigenvalues --- 0.16048 0.16053 0.16124 0.16391 0.17281 Eigenvalues --- 0.17682 0.19387 0.19483 0.20341 0.21873 Eigenvalues --- 0.22476 0.22720 0.23262 0.23781 0.23920 Eigenvalues --- 0.24289 0.24308 0.24826 0.24957 0.24977 Eigenvalues --- 0.25087 0.25715 0.26000 0.26633 0.27004 Eigenvalues --- 0.27773 0.29216 0.29443 0.30459 0.31965 Eigenvalues --- 0.32556 0.32961 0.33805 0.34207 0.34466 Eigenvalues --- 0.34526 0.34570 0.34613 0.35029 0.35287 Eigenvalues --- 0.35347 0.35376 0.35419 0.35542 0.35585 Eigenvalues --- 0.35661 0.35853 0.35927 0.36225 0.36747 Eigenvalues --- 0.37281 0.41584 0.41944 0.42195 0.42724 Eigenvalues --- 0.42963 0.43309 0.44812 0.45215 0.45691 Eigenvalues --- 0.46476 0.46676 0.46931 0.47251 0.47507 Eigenvalues --- 0.47859 0.48295 0.48819 0.50650 0.51217 Eigenvalues --- 0.52241 0.53047 0.55097 0.55288 0.59989 Eigenvalues --- 0.62469 0.63386 1.22014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.55555522D-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= 1.32243016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000233 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13966 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.932196D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457130 2.590300 2 9 0 -3.561219 -1.044536 1.720198 3 9 0 -6.948468 -0.992499 -1.519589 4 8 0 -0.807965 0.396977 -1.196142 5 7 0 -2.255498 1.996878 0.865947 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029990 2.790303 -0.216729 8 7 0 -3.936931 3.410365 0.845888 9 7 0 8.793498 0.589425 -1.734735 10 6 0 -1.523646 -0.146202 -0.106726 11 6 0 -0.842412 -1.501572 0.249886 12 6 0 -1.426840 0.829495 1.088579 13 6 0 -2.985993 -0.386917 -0.484876 14 6 0 -0.759859 -2.411120 -0.971222 15 6 0 0.517002 -1.309899 0.857778 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439741 -0.164641 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123074 20 6 0 -4.766594 -0.363460 -2.154538 21 6 0 -3.398356 2.372216 1.469226 22 6 0 2.417464 -1.094120 2.365327 23 6 0 -5.661035 -0.795930 -1.187261 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067698 3.617780 -0.173473 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130930 -0.412518 -0.931877 28 6 0 6.369392 -0.129019 0.707637 29 6 0 5.357838 -0.113193 -1.499511 30 6 0 6.490291 0.031070 -0.682843 31 6 0 7.754767 0.337875 -1.259978 32 1 0 -1.481427 -1.970428 1.006733 33 1 0 -0.386719 1.149851 1.197313 34 1 0 -1.753144 0.369436 2.022096 35 1 0 -0.119315 -1.965824 -1.733875 36 1 0 -1.751781 -2.572785 -1.400849 37 1 0 -0.343380 -3.382355 -0.695410 38 1 0 -1.066911 1.333381 -1.264870 39 1 0 -2.718391 0.168888 -2.525223 40 1 0 -5.976047 -1.367666 0.874752 41 1 0 -5.107009 -0.188738 -3.168409 42 1 0 -3.781572 1.871228 2.347614 43 1 0 3.091540 -1.057679 3.209262 44 1 0 -3.188794 4.403062 -0.906441 45 1 0 5.064399 -0.547703 2.339266 46 1 0 3.252312 -0.524465 -1.557674 47 1 0 7.243064 -0.017191 1.340811 48 1 0 5.449592 0.010664 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428365 0.000000 3 F 8.749040 4.687471 0.000000 4 O 4.498562 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123796 4.943793 7 N 5.806093 4.560958 6.340225 2.860175 1.361090 8 N 6.986250 4.555406 5.835242 4.800086 2.196717 9 N 9.349465 12.932340 15.822714 9.618483 11.437867 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837431 3.124517 6.377626 2.386770 3.823022 12 C 3.503032 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988495 4.118119 6.372760 2.817501 5.004255 15 C 1.755828 4.176850 7.841292 2.981200 4.315275 16 C 5.209458 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290646 9.970321 4.343082 5.731333 19 C 6.531900 2.340440 2.347468 4.869726 4.339877 20 C 7.366536 4.114654 2.357844 4.143372 4.582589 21 C 5.763888 3.429825 5.732156 4.209023 1.345715 22 C 1.710460 6.013593 10.140196 5.030986 5.799912 23 C 7.480104 3.595045 1.344085 4.997539 4.859333 24 C 3.975739 7.678381 11.131056 5.174412 6.774634 25 C 6.932058 5.056356 6.174713 4.065196 2.089829 26 C 4.688127 8.733159 12.415589 6.487233 7.791364 27 C 4.985196 8.161011 11.110124 5.011766 7.058599 28 C 6.063033 10.023995 13.530393 7.444158 8.884438 29 C 6.297778 9.528037 12.337696 6.194306 8.246858 30 C 6.763945 10.390591 13.503632 7.325429 9.096812 31 C 8.182724 11.783210 14.765582 8.563173 10.367123 32 H 2.792926 2.385758 6.101408 3.303152 4.044567 33 H 3.170872 3.894380 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433490 3.354278 2.058545 35 H 4.442131 4.962468 6.901493 2.519171 5.198592 36 H 4.846536 3.917976 5.432951 3.122848 5.125808 37 H 3.965152 4.653499 7.072332 3.840563 5.918630 38 H 5.098156 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880186 40 H 6.952790 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636793 2.990633 5.760679 4.855303 2.130734 43 H 2.444027 6.817381 11.098110 6.060507 6.588798 44 H 7.884880 6.059229 6.604785 4.669154 3.130835 45 H 4.405428 8.662065 12.625276 6.919262 7.888375 46 H 4.927606 7.578860 10.211583 4.179188 6.524345 47 H 6.756442 10.859645 14.509745 8.451434 9.721350 48 H 7.127399 10.037103 12.483142 6.418971 8.668495 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148816 13.292146 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545998 13 C 4.680330 3.328749 4.134558 11.885781 1.529509 14 C 2.976473 5.407151 6.876435 10.042553 2.541766 15 C 1.301291 4.945037 6.489881 8.878566 2.539430 16 C 5.548574 4.138376 4.253062 12.993421 2.566595 17 C 5.484094 3.631048 4.467596 12.256569 2.548475 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024722 4.696081 14.280175 3.858790 20 C 6.819273 4.603295 4.892101 13.600012 3.841542 21 C 6.175853 2.211259 1.325280 12.731262 3.512918 22 C 2.318807 6.444812 7.935831 7.765220 4.747836 23 C 7.395684 5.194948 4.979875 14.531086 4.325238 24 C 2.452589 6.937157 8.888710 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340845 4.068920 26 C 3.742588 7.995695 9.862389 4.835581 6.806982 27 C 2.837170 6.980432 9.103036 4.836116 5.720667 28 C 4.878959 8.940163 10.898011 3.515342 7.934956 29 C 4.221679 8.040884 10.213182 3.514650 7.021094 30 C 5.078938 8.968044 11.067231 2.592875 8.036575 31 C 6.469144 10.141214 12.270723 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110528 2.718627 4.223437 9.653361 2.161684 34 H 4.064624 3.309015 3.924237 11.197939 2.202371 35 H 2.751559 5.345386 7.080450 9.271869 2.816164 36 H 4.023483 5.499295 6.754316 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016874 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242334 3.560176 4.832846 11.546659 2.715847 40 H 7.614630 5.835358 5.195037 15.125445 4.720079 41 H 7.550460 5.201455 5.516993 13.995895 4.713406 42 H 6.478840 3.238610 2.155983 13.283109 3.897697 43 H 3.361847 7.264603 8.657272 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601795 4.909997 45 H 4.100890 8.246560 9.945874 5.638858 7.038922 46 H 2.460554 6.378756 8.540797 5.654808 5.005807 47 H 5.844778 9.813128 11.704074 3.497258 8.886350 48 H 4.853571 8.320132 10.552561 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822404 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842985 5.841967 20 C 4.740861 4.805717 2.441078 4.652641 6.155176 21 C 4.798528 2.532145 3.406079 5.983122 5.409424 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639587 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686682 8.310122 6.611292 4.721901 27 C 5.226541 6.042652 7.130992 5.283538 4.131420 28 C 7.355512 7.864165 9.434607 7.671556 5.972226 29 C 6.590226 7.322480 8.409751 6.556354 5.515669 30 C 7.549007 8.152078 9.487563 7.655856 6.312835 31 C 8.920467 9.489958 10.793054 8.952051 7.719150 32 H 1.095894 2.801650 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894287 4.204529 3.054401 35 H 2.161875 4.182066 3.502967 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909101 40 H 5.173258 5.056533 3.427956 5.630722 6.493328 41 H 5.620949 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708796 6.203541 5.551299 43 H 4.942765 5.336148 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752560 8.532903 6.953678 4.842992 46 H 4.581351 5.543493 6.331371 4.472238 3.732724 47 H 8.292673 8.714799 10.397280 8.667362 6.866172 48 H 7.060263 7.833655 8.699381 6.854882 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401357 4.127914 6.923523 4.113615 4.742116 22 C 6.648668 7.239594 1.376698 8.009934 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287157 9.147579 25 C 4.566206 4.128953 7.413987 5.155741 4.760372 26 C 9.123564 9.107737 2.503405 10.489832 10.477926 27 C 8.195543 7.622831 2.482200 9.482272 8.981272 28 C 10.335560 10.121415 3.772486 11.691092 11.500313 29 C 9.522873 8.802421 3.759234 10.792268 10.148685 30 C 10.524077 9.993136 4.270643 11.837827 11.359534 31 C 11.873219 11.218162 5.694047 13.171559 12.572851 32 H 2.771976 3.860079 4.307505 4.003368 4.834077 33 H 4.134271 4.467026 3.698080 5.457753 5.719119 34 H 2.952487 4.199793 4.724658 4.237560 5.202144 35 H 4.539352 3.777869 4.083896 5.555848 4.933734 36 H 3.349692 2.966040 5.334028 4.133215 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934474 5.021096 4.166345 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307298 4.621231 7.160114 3.950649 5.121863 43 H 7.561722 8.271441 2.221415 8.914806 9.539527 44 H 5.447492 4.658550 8.147610 5.912385 5.173677 45 H 9.206792 9.460039 2.733649 10.582460 10.810951 46 H 7.468713 6.705638 2.674490 8.703320 8.042700 47 H 11.247789 11.132232 4.647639 12.615165 12.512764 48 H 9.894482 8.925784 4.628871 11.104676 10.231613 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713150 8.830172 0.000000 24 C 8.026603 2.531918 9.800240 0.000000 25 C 2.087876 7.663844 5.218620 8.240858 0.000000 26 C 8.986532 3.010136 11.079747 1.404559 9.261217 27 C 8.379152 3.777843 9.802796 1.404032 8.284849 28 C 10.111632 4.392846 12.196990 2.426376 10.191836 29 C 9.574006 4.954290 11.044419 2.426678 9.309575 30 C 10.387382 5.210117 12.189877 2.806850 10.221502 31 C 11.661013 6.609103 13.463823 4.230265 11.360634 32 H 4.769388 4.220787 4.864378 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770198 3.893247 34 H 2.650191 4.433257 5.189380 6.035046 4.135252 35 H 6.311145 4.898834 5.690175 4.866033 6.504187 36 H 5.949921 5.809744 4.299430 6.363400 6.446796 37 H 6.865393 4.714487 5.933714 5.295837 7.529689 38 H 3.740334 5.586766 5.064185 5.679999 3.226883 39 H 4.612225 7.203449 3.373450 7.386030 4.188985 40 H 4.580896 8.529224 2.162871 10.014059 5.866169 41 H 5.566474 9.384010 2.144896 9.807550 5.255284 42 H 1.081392 6.871801 4.810556 8.371956 3.148959 43 H 7.543915 1.080710 9.798239 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848843 1.081007 45 H 8.994505 2.702872 11.293048 2.164293 9.476080 46 H 7.860297 4.051100 8.925169 2.148091 7.682234 47 H 10.907134 5.049339 13.172446 3.409734 11.037113 48 H 10.010306 5.899637 11.225779 3.410383 9.555905 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714615 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391004 33 H 5.746238 5.232934 6.893499 6.470554 7.216642 34 H 6.978750 6.630214 8.243291 7.949887 8.682477 35 H 6.243822 4.595710 7.172040 5.786741 6.984207 36 H 7.691896 6.284343 8.739058 7.523696 8.673370 37 H 6.527506 5.375434 7.590391 6.621018 7.638762 38 H 6.927908 5.493323 7.831219 6.589767 7.690648 39 H 8.742516 7.056202 9.650281 8.145989 9.392188 40 H 11.160581 10.311508 12.408547 11.647651 12.640892 41 H 11.164989 9.507454 12.113425 10.597356 11.862703 42 H 9.275037 8.864437 10.475332 10.112720 10.866510 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868453 8.761782 10.700651 9.684690 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873862 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542913 3.312227 0.000000 34 H 10.058497 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286117 4.714887 0.000000 36 H 9.943150 2.496472 4.740449 4.513670 1.773203 37 H 8.929660 2.487164 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560994 3.493459 3.464485 39 H 10.550661 4.310622 4.500695 4.652960 3.455202 40 H 14.000042 4.536777 6.138609 4.708167 6.439257 41 H 13.013251 5.809568 6.567533 6.204943 5.485710 42 H 12.184129 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188158 5.963969 44 H 11.679566 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829908 5.822408 6.886264 6.743326 46 H 4.593947 5.574520 4.861670 6.218392 3.671026 47 H 2.674325 8.946703 7.719855 9.030248 8.213129 48 H 2.673213 8.048687 7.041223 8.551434 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968081 4.804784 0.000000 39 H 3.116941 4.647604 2.381579 0.000000 40 H 4.947231 6.184765 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157944 6.977199 4.550683 5.269996 4.180368 43 H 6.856123 5.696425 6.559554 8.254943 9.368413 44 H 7.139460 8.291782 3.748841 4.557408 6.651521 45 H 8.034284 6.818254 7.356713 9.205899 11.167300 46 H 5.409357 4.673332 4.710945 6.088201 9.580725 47 H 9.744485 8.545446 8.813018 10.686975 13.296085 48 H 7.740086 6.971232 6.776926 8.169658 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035458 0.000000 43 H 10.423337 7.520679 0.000000 44 H 5.466322 4.165387 9.284466 0.000000 45 H 11.572419 9.170742 2.215659 10.156766 0.000000 46 H 8.519708 8.394411 4.799358 8.135876 4.297713 47 H 13.148642 11.230422 4.669997 11.550431 2.454574 48 H 10.575234 10.625103 6.335721 9.833298 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882898338 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3019 2450. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1460 487. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 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 -0.000000351 -0.000004192 -0.000002058 2 9 -0.000000209 -0.000003067 -0.000002035 3 9 0.000000352 0.000002021 -0.000002554 4 8 0.000000178 0.000001865 0.000000700 5 7 -0.000000199 -0.000001565 0.000002963 6 7 -0.000000037 -0.000000265 -0.000001227 7 7 -0.000000187 0.000000264 0.000004376 8 7 -0.000000379 -0.000001623 0.000005063 9 7 0.000000251 0.000003332 0.000002580 10 6 0.000000057 0.000000059 -0.000000312 11 6 0.000000063 -0.000000497 -0.000002402 12 6 -0.000000233 -0.000001907 0.000001300 13 6 0.000000147 0.000000596 -0.000000949 14 6 0.000000301 0.000001498 -0.000003865 15 6 -0.000000015 -0.000001384 -0.000001885 16 6 -0.000000086 -0.000001001 -0.000001781 17 6 0.000000216 0.000002670 -0.000000738 18 6 -0.000000205 -0.000001552 -0.000000833 19 6 -0.000000029 -0.000000556 -0.000002415 20 6 0.000000353 0.000003165 -0.000001139 21 6 -0.000000466 -0.000002623 0.000003560 22 6 -0.000000342 -0.000003751 -0.000001144 23 6 0.000000244 0.000001565 -0.000002075 24 6 -0.000000062 -0.000000530 -0.000000111 25 6 -0.000000119 -0.000000009 0.000005561 26 6 -0.000000048 -0.000001750 0.000000389 27 6 0.000000212 0.000001757 0.000000047 28 6 -0.000000080 -0.000000763 0.000000776 29 6 0.000000442 0.000002759 0.000001022 30 6 0.000000198 0.000001501 0.000001249 31 6 -0.000000128 0.000002416 0.000002149 32 1 -0.000000072 -0.000001764 -0.000003256 33 1 -0.000000281 -0.000002003 0.000001989 34 1 -0.000000372 -0.000003446 0.000000520 35 1 0.000000393 0.000002783 -0.000003031 36 1 0.000000370 0.000002138 -0.000004291 37 1 0.000000309 0.000001081 -0.000005375 38 1 0.000000113 0.000001956 0.000002194 39 1 0.000000396 0.000003905 0.000000023 40 1 -0.000000062 -0.000001822 -0.000003016 41 1 0.000000530 0.000004808 -0.000000945 42 1 -0.000000529 -0.000004103 0.000002651 43 1 -0.000000452 -0.000005064 -0.000001016 44 1 -0.000000136 0.000001245 0.000006828 45 1 -0.000000386 -0.000003541 0.000000156 46 1 0.000000248 0.000002697 -0.000000127 47 1 -0.000000281 -0.000001784 0.000001351 48 1 0.000000372 0.000004479 0.000001131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006828 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000034 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 20 21 60 Trust test= 0.00D+00 RLast= 6.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00293 0.00415 0.00551 Eigenvalues --- 0.00731 0.00979 0.01362 0.01430 0.01529 Eigenvalues --- 0.01575 0.01805 0.01914 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02151 0.02171 Eigenvalues --- 0.02173 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02422 Eigenvalues --- 0.02466 0.02506 0.02863 0.03679 0.04014 Eigenvalues --- 0.04914 0.05003 0.05180 0.05484 0.05629 Eigenvalues --- 0.05679 0.05855 0.06521 0.06809 0.07098 Eigenvalues --- 0.07925 0.08136 0.08418 0.09297 0.12623 Eigenvalues --- 0.14360 0.14635 0.15536 0.15981 0.15998 Eigenvalues --- 0.16001 0.16005 0.16010 0.16013 0.16019 Eigenvalues --- 0.16052 0.16062 0.16121 0.16394 0.17277 Eigenvalues --- 0.17685 0.19400 0.19486 0.20365 0.21877 Eigenvalues --- 0.22480 0.22736 0.23259 0.23784 0.23923 Eigenvalues --- 0.24290 0.24305 0.24825 0.24959 0.24977 Eigenvalues --- 0.25086 0.25728 0.26002 0.26624 0.27002 Eigenvalues --- 0.27767 0.29216 0.29458 0.30461 0.31940 Eigenvalues --- 0.32513 0.32950 0.33806 0.34210 0.34462 Eigenvalues --- 0.34526 0.34570 0.34619 0.35030 0.35295 Eigenvalues --- 0.35344 0.35377 0.35419 0.35542 0.35582 Eigenvalues --- 0.35661 0.35856 0.35926 0.36217 0.36770 Eigenvalues --- 0.37245 0.41614 0.41975 0.42207 0.42749 Eigenvalues --- 0.43179 0.43232 0.44721 0.45259 0.45580 Eigenvalues --- 0.46576 0.46684 0.46934 0.47332 0.47514 Eigenvalues --- 0.47849 0.48291 0.48838 0.50675 0.51113 Eigenvalues --- 0.52296 0.53052 0.55159 0.55281 0.59980 Eigenvalues --- 0.62471 0.63407 1.22066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.80092566D-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= 1.33097728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000494 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68986 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 -0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89786 0.00000 0.00000 0.00000 0.00000 1.89786 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 -0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 -0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 0.00000 0.00000 0.00000 0.00000 2.01553 A67 2.11544 -0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07336 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D2 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 -0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 0.00000 0.00000 0.00000 0.00000 -1.03730 D11 1.04811 -0.00000 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-0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? 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=-5.814980D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457131 2.590301 2 9 0 -3.561219 -1.044537 1.720198 3 9 0 -6.948469 -0.992499 -1.519587 4 8 0 -0.807964 0.396975 -1.196142 5 7 0 -2.255497 1.996878 0.865944 6 7 0 1.600499 -1.023720 0.196347 7 7 0 -2.029988 2.790302 -0.216733 8 7 0 -3.936928 3.410368 0.845883 9 7 0 8.793496 0.589429 -1.734735 10 6 0 -1.523646 -0.146203 -0.106726 11 6 0 -0.842412 -1.501573 0.249887 12 6 0 -1.426840 0.829495 1.088578 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411122 -0.971220 15 6 0 0.517002 -1.309899 0.857779 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439741 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030519 19 6 0 -5.271989 -1.033546 0.123075 20 6 0 -4.766595 -0.363460 -2.154538 21 6 0 -3.398354 2.372218 1.469222 22 6 0 2.417464 -1.094121 2.365328 23 6 0 -5.661035 -0.795931 -1.187260 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067694 3.617780 -0.173478 26 6 0 5.138162 -0.428338 1.262851 27 6 0 4.130927 -0.412509 -0.931875 28 6 0 6.369393 -0.129026 0.707636 29 6 0 5.357835 -0.113183 -1.499509 30 6 0 6.490290 0.031072 -0.682843 31 6 0 7.754764 0.337879 -1.259978 32 1 0 -1.481428 -1.970428 1.006735 33 1 0 -0.386719 1.149851 1.197312 34 1 0 -1.753145 0.369437 2.022096 35 1 0 -0.119316 -1.965827 -1.733873 36 1 0 -1.751781 -2.572787 -1.400846 37 1 0 -0.343380 -3.382357 -0.695407 38 1 0 -1.066909 1.333378 -1.264871 39 1 0 -2.718392 0.168887 -2.525223 40 1 0 -5.976047 -1.367667 0.874753 41 1 0 -5.107010 -0.188738 -3.168409 42 1 0 -3.781571 1.871233 2.347612 43 1 0 3.091541 -1.057680 3.209263 44 1 0 -3.188790 4.403062 -0.906447 45 1 0 5.064403 -0.547719 2.339264 46 1 0 3.252308 -0.524450 -1.557671 47 1 0 7.243066 -0.017204 1.340809 48 1 0 5.449587 0.010681 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428365 0.000000 3 F 8.749040 4.687471 0.000000 4 O 4.498563 4.261855 6.304050 0.000000 5 N 4.899379 3.418313 6.054017 2.984500 0.000000 6 N 2.573582 5.381996 8.719533 3.123795 4.943792 7 N 5.806094 4.560960 6.340226 2.860174 1.361090 8 N 6.986253 4.555410 5.835244 4.800085 2.196716 9 N 9.349465 12.932339 15.822713 9.618480 11.437862 10 C 3.770001 2.880340 5.669311 1.412115 2.464648 11 C 2.837431 3.124516 6.377626 2.386770 3.823022 12 C 3.503034 2.909727 6.372643 2.406248 1.448801 13 C 4.964207 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118118 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841293 2.981199 4.315275 16 C 5.209459 1.357133 3.592699 3.735804 3.312273 17 C 6.203070 3.617827 3.614965 2.755113 3.621071 18 C 2.543161 6.290645 9.970321 4.343081 5.731332 19 C 6.531901 2.340440 2.347468 4.869727 4.339879 20 C 7.366537 4.114654 2.357843 4.143373 4.582589 21 C 5.763891 3.429830 5.732157 4.209023 1.345715 22 C 1.710461 6.013593 10.140197 5.030986 5.799913 23 C 7.480105 3.595045 1.344085 4.997539 4.859333 24 C 3.975739 7.678380 11.131056 5.174411 6.774633 25 C 6.932060 5.056360 6.174714 4.065195 2.089829 26 C 4.688127 8.733160 12.415590 6.487234 7.791367 27 C 4.985196 8.161009 11.110122 5.011762 7.058592 28 C 6.063034 10.023996 13.530393 7.444159 8.884439 29 C 6.297778 9.528035 12.337695 6.194302 8.246851 30 C 6.763945 10.390590 13.503632 7.325427 9.096809 31 C 8.182724 11.783208 14.765580 8.563171 10.367119 32 H 2.792926 2.385756 6.101408 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544189 2.078363 34 H 3.159276 2.315080 6.433489 3.354278 2.058545 35 H 4.442130 4.962467 6.901493 2.519171 5.198591 36 H 4.846535 3.917975 5.432952 3.122848 5.125808 37 H 3.965151 4.653497 7.072332 3.840563 5.918630 38 H 5.098156 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495148 4.500408 2.338421 3.880185 40 H 6.952791 2.578873 2.611364 5.840517 5.016247 41 H 8.319085 5.198109 2.599157 4.765992 5.402226 42 H 5.636796 2.990638 5.760679 4.855303 2.130734 43 H 2.444027 6.817382 11.098111 6.060508 6.588800 44 H 7.884881 6.059233 6.604786 4.669153 3.130835 45 H 4.405428 8.662068 12.625278 6.919266 7.888383 46 H 4.927606 7.578856 10.211580 4.179179 6.524333 47 H 6.756442 10.859646 14.509746 8.451435 9.721354 48 H 7.127399 10.037100 12.483139 6.418965 8.668484 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620402 11.148810 13.292139 0.000000 10 C 3.259168 2.981869 4.402339 10.470673 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605847 1.545998 13 C 4.680330 3.328749 4.134559 11.885779 1.529509 14 C 2.976473 5.407151 6.876435 10.042553 2.541766 15 C 1.301291 4.945036 6.489881 8.878566 2.539430 16 C 5.548574 4.138377 4.253065 12.993420 2.566596 17 C 5.484094 3.631047 4.467595 12.256567 2.548475 18 C 1.377935 6.116899 7.904880 6.863497 4.428013 19 C 6.872886 5.024724 4.696084 14.280174 3.858790 20 C 6.819273 4.603294 4.892101 13.600011 3.841542 21 C 6.175852 2.211259 1.325280 12.731257 3.512918 22 C 2.318807 6.444812 7.935832 7.765220 4.747836 23 C 7.395684 5.194948 4.979876 14.531085 4.325238 24 C 2.452589 6.937155 8.888707 5.399723 5.566855 25 C 6.593354 1.327941 1.355612 12.340837 4.068920 26 C 3.742588 7.995698 9.862392 4.835581 6.806984 27 C 2.837170 6.980423 9.103027 4.836115 5.720664 28 C 4.878959 8.940164 10.898012 3.515342 7.934957 29 C 4.221680 8.040874 10.213172 3.514650 7.021091 30 C 5.078938 8.968040 11.067227 2.592874 8.036573 31 C 6.469143 10.141209 12.270717 1.169459 9.362330 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110526 2.718628 4.223437 9.653358 2.161684 34 H 4.064625 3.309015 3.924237 11.197938 2.202371 35 H 2.751560 5.345385 7.080450 9.271869 2.816164 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837746 10.016876 3.494605 38 H 3.847874 2.036845 4.123854 9.899587 1.933668 39 H 5.242335 3.560174 4.832844 11.546657 2.715847 40 H 7.614630 5.835360 5.195041 15.125444 4.720079 41 H 7.550460 5.201454 5.516991 13.995893 4.713407 42 H 6.478840 3.238610 2.155983 13.283106 3.897698 43 H 3.361847 7.264604 8.657273 7.724531 5.755565 44 H 7.321435 2.102266 2.148444 12.601787 4.909997 45 H 4.100890 8.246568 9.945883 5.638857 7.038926 46 H 2.460553 6.378741 8.540783 5.654807 5.005802 47 H 5.844778 9.813132 11.704079 3.497257 8.886352 48 H 4.853571 8.320118 10.552547 3.495724 7.398327 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899793 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822404 4.502623 17 C 3.561177 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842985 5.841967 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798529 2.532145 3.406080 5.983123 5.409424 22 C 3.907416 4.484312 6.149890 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527978 24 C 4.932263 5.639587 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504625 6.180256 26 C 6.159967 6.686685 8.310124 6.611291 4.721901 27 C 5.226541 6.042647 7.130990 5.283541 4.131420 28 C 7.355512 7.864167 9.434608 7.671555 5.972226 29 C 6.590226 7.322475 8.409748 6.556356 5.515669 30 C 7.549007 8.152077 9.487562 7.655857 6.312835 31 C 8.920467 9.489956 10.793052 8.952051 7.719150 32 H 1.095894 2.801650 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054402 35 H 2.161875 4.182066 3.502967 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222086 2.433551 2.692711 3.768527 3.741836 39 H 3.743123 3.894106 2.131559 3.592662 4.909102 40 H 5.173257 5.056533 3.427956 5.630721 6.493328 41 H 5.620950 5.718600 3.426271 5.353909 7.006904 42 H 4.941146 2.866207 3.708798 6.203543 5.551300 43 H 4.942766 5.336150 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234431 7.034438 45 H 6.337649 6.752567 8.532906 6.953676 4.842992 46 H 4.581350 5.543485 6.331366 4.472242 3.732724 47 H 8.292673 8.714803 10.397281 8.667361 6.866172 48 H 7.060263 7.833647 8.699377 6.854886 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401360 4.127914 6.923523 4.113617 4.742115 22 C 6.648669 7.239595 1.376698 8.009935 8.519023 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287156 9.147580 25 C 4.566208 4.128952 7.413985 5.155743 4.760371 26 C 9.123565 9.107739 2.503405 10.489834 10.477927 27 C 8.195541 7.622829 2.482200 9.482270 8.981270 28 C 10.335560 10.121416 3.772486 11.691092 11.500314 29 C 9.522871 8.802419 3.759234 10.792266 10.148683 30 C 10.524076 9.993135 4.270644 11.837826 11.359533 31 C 11.873217 11.218160 5.694047 13.171558 12.572850 32 H 2.771975 3.860080 4.307505 4.003368 4.834078 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952486 4.199792 4.724660 4.237559 5.202142 35 H 4.539351 3.777870 4.083896 5.555848 4.933735 36 H 3.349691 2.966042 5.334028 4.133214 3.812909 37 H 4.556413 4.597008 4.285214 5.520689 5.550462 38 H 3.973922 2.854279 4.934473 5.021097 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307301 4.621231 7.160115 3.950651 5.121862 43 H 7.561723 8.271442 2.221415 8.914806 9.539528 44 H 5.447495 4.658549 8.147609 5.912388 5.173677 45 H 9.206795 9.460042 2.733649 10.582463 10.810954 46 H 7.468709 6.705634 2.674490 8.703317 8.042696 47 H 11.247790 11.132234 4.647639 12.615167 12.512765 48 H 9.894479 8.925780 4.628870 11.104673 10.231609 21 22 23 24 25 21 C 0.000000 22 C 6.829514 0.000000 23 C 4.713151 8.830172 0.000000 24 C 8.026602 2.531918 9.800240 0.000000 25 C 2.087876 7.663844 5.218622 8.240855 0.000000 26 C 8.986535 3.010136 11.079748 1.404559 9.261220 27 C 8.379145 3.777843 9.802794 1.404032 8.284839 28 C 10.111633 4.392846 12.196991 2.426376 10.191837 29 C 9.573998 4.954290 11.044417 2.426678 9.309564 30 C 10.387379 5.210117 12.189876 2.806850 10.221496 31 C 11.661009 6.609103 13.463822 4.230264 11.360627 32 H 4.769390 4.220787 4.864378 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650191 4.433260 5.189379 6.035047 4.135253 35 H 6.311145 4.898834 5.690175 4.866033 6.504186 36 H 5.949922 5.809744 4.299430 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740333 5.586766 5.064186 5.679997 3.226882 39 H 4.612224 7.203450 3.373450 7.386030 4.188983 40 H 4.580899 8.529224 2.162871 10.014059 5.866173 41 H 5.566473 9.384011 2.144896 9.807550 5.255283 42 H 1.081392 6.871803 4.810557 8.371956 3.148959 43 H 7.543917 1.080710 9.798240 2.938109 8.440322 44 H 3.132419 8.506093 5.763712 8.848840 1.081007 45 H 8.994513 2.702872 11.293051 2.164293 9.476089 46 H 7.860285 4.051100 8.925166 2.148091 7.682219 47 H 10.907138 5.049339 13.172448 3.409733 11.037117 48 H 10.010294 5.899637 11.225775 3.410383 9.555890 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404876 1.403641 0.000000 31 C 3.714615 3.715229 2.451277 2.450735 1.423415 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746241 5.232928 6.893501 6.470549 7.216641 34 H 6.978754 6.630211 8.243294 7.949884 8.682477 35 H 6.243821 4.595712 7.172039 5.786743 6.984208 36 H 7.691896 6.284345 8.739058 7.523698 8.673370 37 H 6.527504 5.375439 7.590390 6.621022 7.638763 38 H 6.927910 5.493316 7.831219 6.589759 7.690645 39 H 8.742518 7.056200 9.650283 8.145986 9.392187 40 H 11.160582 10.311506 12.408547 11.647649 12.640891 41 H 11.164991 9.507452 12.113426 10.597354 11.862703 42 H 9.275040 8.864432 10.475335 10.112714 10.866507 43 H 2.893656 4.318055 4.226683 5.310433 5.280660 44 H 9.868455 8.761771 10.700652 9.684678 10.623035 45 H 1.085522 3.404411 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873861 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542911 3.312226 0.000000 34 H 10.058496 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286117 4.714887 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929661 2.487164 4.911738 4.842336 1.770642 38 H 8.877667 4.030776 2.560994 3.493459 3.464485 39 H 10.550659 4.310623 4.500695 4.652959 3.455204 40 H 14.000041 4.536777 6.138609 4.708166 6.439256 41 H 13.013250 5.809569 6.567533 6.204942 5.485711 42 H 12.184126 4.674074 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584695 5.188160 5.963969 44 H 11.679558 6.869987 4.781296 5.187250 7.118220 45 H 4.580052 6.829907 5.822416 6.886271 6.743324 46 H 4.593947 5.574521 4.861660 6.218386 3.671030 47 H 2.674325 8.946702 7.719859 9.030252 8.213128 48 H 2.673212 8.048687 7.041214 8.551429 5.968595 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968081 4.804784 0.000000 39 H 3.116943 4.647606 2.381580 0.000000 40 H 4.947230 6.184765 5.997772 4.953095 0.000000 41 H 4.479456 6.245567 4.718337 2.499416 4.300262 42 H 6.157945 6.977200 4.550682 5.269995 4.180371 43 H 6.856123 5.696425 6.559553 8.254944 9.368414 44 H 7.139460 8.291782 3.748840 4.557405 6.651525 45 H 8.034282 6.818249 7.356718 9.205903 11.167302 46 H 5.409361 4.673340 4.710933 6.088196 9.580722 47 H 9.744483 8.545443 8.813021 10.686977 13.296086 48 H 7.740089 6.971239 6.776916 8.169653 12.013948 41 42 43 44 45 41 H 0.000000 42 H 6.035457 0.000000 43 H 10.423338 7.520681 0.000000 44 H 5.466320 4.165387 9.284467 0.000000 45 H 11.572422 9.170750 2.215658 10.156774 0.000000 46 H 8.519705 8.394402 4.799359 8.135859 4.297713 47 H 13.148644 11.230426 4.669997 11.550435 2.454574 48 H 10.575231 10.625094 6.335721 9.833281 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935825 0.0605729 0.0594234 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 3101.9882725105 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1197 642. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2272 2048. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000343 -0.000004212 -0.000002088 2 9 -0.000000266 -0.000003016 -0.000002223 3 9 0.000000204 0.000002001 -0.000002602 4 8 0.000000148 0.000001865 0.000000703 5 7 -0.000000443 -0.000001616 0.000003280 6 7 0.000000111 -0.000000235 -0.000001221 7 7 -0.000000025 0.000000087 0.000004387 8 7 -0.000000304 -0.000001757 0.000005162 9 7 0.000000282 0.000003336 0.000002567 10 6 -0.000000070 0.000000017 -0.000000299 11 6 0.000000008 -0.000000472 -0.000002392 12 6 -0.000000247 -0.000001878 0.000001302 13 6 -0.000000022 0.000000535 -0.000000911 14 6 0.000000287 0.000001497 -0.000003862 15 6 -0.000000174 -0.000001430 -0.000001796 16 6 0.000000071 -0.000000958 -0.000001840 17 6 0.000000442 0.000002652 -0.000000477 18 6 0.000000032 -0.000001531 -0.000000814 19 6 0.000000148 -0.000000554 -0.000002270 20 6 0.000000383 0.000003210 -0.000001284 21 6 -0.000000287 -0.000002608 0.000003350 22 6 -0.000000315 -0.000003707 -0.000001288 23 6 0.000000212 0.000001531 -0.000001970 24 6 -0.000000039 -0.000000529 -0.000000077 25 6 -0.000000376 0.000000206 0.000005573 26 6 -0.000000407 -0.000001815 0.000000274 27 6 0.000000087 0.000001706 0.000000385 28 6 -0.000000183 -0.000000839 0.000001337 29 6 -0.000000023 0.000002701 0.000000708 30 6 0.000000071 0.000001466 0.000001313 31 6 0.000000467 0.000002565 0.000001876 32 1 -0.000000028 -0.000001748 -0.000003285 33 1 -0.000000269 -0.000002002 0.000001994 34 1 -0.000000346 -0.000003399 0.000000452 35 1 0.000000397 0.000002778 -0.000003038 36 1 0.000000394 0.000002141 -0.000004283 37 1 0.000000314 0.000001073 -0.000005377 38 1 0.000000119 0.000001961 0.000002159 39 1 0.000000387 0.000003915 -0.000000005 40 1 -0.000000086 -0.000001822 -0.000003034 41 1 0.000000503 0.000004813 -0.000000994 42 1 -0.000000466 -0.000004046 0.000002520 43 1 -0.000000501 -0.000005066 -0.000001052 44 1 -0.000000118 0.000001252 0.000006812 45 1 -0.000000329 -0.000003513 0.000000074 46 1 0.000000318 0.000002704 -0.000000142 47 1 -0.000000164 -0.000001758 0.000001356 48 1 0.000000447 0.000004497 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006812 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000051 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 20 21 61 Trust test= 0.00D+00 RLast= 1.55D-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 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00132 0.00234 0.00293 0.00419 0.00551 Eigenvalues --- 0.00732 0.00981 0.01362 0.01430 0.01528 Eigenvalues --- 0.01575 0.01805 0.01914 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02128 0.02150 0.02171 Eigenvalues --- 0.02173 0.02194 0.02207 0.02213 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02424 Eigenvalues --- 0.02466 0.02503 0.02858 0.03686 0.04013 Eigenvalues --- 0.04912 0.05010 0.05173 0.05487 0.05628 Eigenvalues --- 0.05679 0.05854 0.06520 0.06812 0.07095 Eigenvalues --- 0.07928 0.08136 0.08411 0.09293 0.12627 Eigenvalues --- 0.14332 0.14644 0.15538 0.15980 0.15998 Eigenvalues --- 0.16001 0.16006 0.16010 0.16014 0.16020 Eigenvalues --- 0.16050 0.16063 0.16125 0.16392 0.17290 Eigenvalues --- 0.17680 0.19374 0.19476 0.20335 0.21872 Eigenvalues --- 0.22476 0.22714 0.23256 0.23784 0.23908 Eigenvalues --- 0.24292 0.24306 0.24823 0.24957 0.24979 Eigenvalues --- 0.25089 0.25716 0.26000 0.26644 0.26988 Eigenvalues --- 0.27764 0.29222 0.29451 0.30471 0.31967 Eigenvalues --- 0.32557 0.32967 0.33800 0.34210 0.34466 Eigenvalues --- 0.34526 0.34570 0.34613 0.35030 0.35296 Eigenvalues --- 0.35348 0.35377 0.35419 0.35542 0.35583 Eigenvalues --- 0.35661 0.35861 0.35929 0.36225 0.36756 Eigenvalues --- 0.37318 0.41634 0.41967 0.42210 0.42710 Eigenvalues --- 0.43113 0.43443 0.44953 0.45303 0.45548 Eigenvalues --- 0.46431 0.46675 0.46935 0.47263 0.47505 Eigenvalues --- 0.47876 0.48275 0.48807 0.50655 0.51292 Eigenvalues --- 0.52283 0.53051 0.55099 0.55291 0.60021 Eigenvalues --- 0.62466 0.63431 1.22089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.49826368D-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= 1.31849258D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000624 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 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2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68986 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 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 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.216351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457130 2.590299 2 9 0 -3.561218 -1.044534 1.720198 3 9 0 -6.948469 -0.992499 -1.519587 4 8 0 -0.807966 0.396977 -1.196144 5 7 0 -2.255498 1.996878 0.865947 6 7 0 1.600500 -1.023719 0.196345 7 7 0 -2.029992 2.790302 -0.216730 8 7 0 -3.936930 3.410365 0.845891 9 7 0 8.793500 0.589424 -1.734732 10 6 0 -1.523646 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411119 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822875 0.435769 17 6 0 -3.439741 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033544 0.123075 20 6 0 -4.766595 -0.363461 -2.154538 21 6 0 -3.398355 2.372215 1.469227 22 6 0 2.417463 -1.094120 2.365326 23 6 0 -5.661035 -0.795930 -1.187259 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067699 3.617780 -0.173472 26 6 0 5.138160 -0.428328 1.262852 27 6 0 4.130931 -0.412520 -0.931877 28 6 0 6.369391 -0.129018 0.707638 29 6 0 5.357839 -0.113195 -1.499510 30 6 0 6.490292 0.031070 -0.682842 31 6 0 7.754768 0.337875 -1.259976 32 1 0 -1.481427 -1.970428 1.006731 33 1 0 -0.386718 1.149852 1.197310 34 1 0 -1.753141 0.369436 2.022095 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751781 -2.572784 -1.400851 37 1 0 -0.343380 -3.382355 -0.695412 38 1 0 -1.066912 1.333381 -1.264872 39 1 0 -2.718392 0.168887 -2.525224 40 1 0 -5.976047 -1.367664 0.874754 41 1 0 -5.107010 -0.188739 -3.168409 42 1 0 -3.781569 1.871227 2.347616 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188797 4.403062 -0.906440 45 1 0 5.064398 -0.547699 2.339266 46 1 0 3.252313 -0.524469 -1.557674 47 1 0 7.243063 -0.017188 1.340813 48 1 0 5.449594 0.010660 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418308 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123797 4.943793 7 N 5.806093 4.560955 6.340224 2.860176 1.361090 8 N 6.986249 4.555403 5.835243 4.800086 2.196716 9 N 9.349465 12.932340 15.822716 9.618485 11.437867 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372644 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835634 14 C 3.988495 4.118121 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312270 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290645 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339876 20 C 7.366535 4.114653 2.357844 4.143372 4.582590 21 C 5.763887 3.429823 5.732157 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799911 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774634 25 C 6.932058 5.056353 6.174712 4.065196 2.089829 26 C 4.688126 8.733158 12.415589 6.487233 7.791363 27 C 4.985196 8.161011 11.110125 5.011769 7.058601 28 C 6.063033 10.023994 13.530393 7.444159 8.884436 29 C 6.297778 9.528037 12.337698 6.194308 8.246860 30 C 6.763945 10.390591 13.503634 7.325430 9.096812 31 C 8.182724 11.783209 14.765583 8.563175 10.367124 32 H 2.792925 2.385759 6.101407 3.303152 4.044566 33 H 3.170873 3.894379 7.418071 2.544188 2.078363 34 H 3.159271 2.315080 6.433491 3.354278 2.058545 35 H 4.442131 4.962469 6.901494 2.519171 5.198592 36 H 4.846536 3.917979 5.432952 3.122847 5.125808 37 H 3.965152 4.653500 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396866 4.495147 4.500408 2.338420 3.880188 40 H 6.952789 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402228 42 H 5.636790 2.990631 5.760681 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060508 6.588798 44 H 7.884880 6.059226 6.604784 4.669155 3.130835 45 H 4.405428 8.662063 12.625275 6.919262 7.888372 46 H 4.927606 7.578860 10.211585 4.179190 6.524347 47 H 6.756441 10.859643 14.509745 8.451434 9.721348 48 H 7.127399 10.037104 12.483144 6.418974 8.668498 6 7 8 9 10 6 N 0.000000 7 N 5.281843 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148819 13.292147 0.000000 10 C 3.259169 2.981869 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545998 13 C 4.680331 3.328748 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138374 4.253061 12.993422 2.566595 17 C 5.484094 3.631048 4.467598 12.256571 2.548474 18 C 1.377935 6.116902 7.904880 6.863498 4.428013 19 C 6.872886 5.024720 4.696080 14.280176 3.858789 20 C 6.819273 4.603295 4.892103 13.600015 3.841542 21 C 6.175852 2.211259 1.325280 12.731261 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979875 14.531088 4.325238 24 C 2.452588 6.937159 8.888709 5.399724 5.566855 25 C 6.593357 1.327941 1.355612 12.340847 4.068920 26 C 3.742588 7.995695 9.862387 4.835581 6.806982 27 C 2.837169 6.980435 9.103038 4.836116 5.720668 28 C 4.878959 8.940163 10.898009 3.515342 7.934956 29 C 4.221679 8.040887 10.213184 3.514650 7.021095 30 C 5.078938 8.968046 11.067232 2.592875 8.036575 31 C 6.469144 10.141217 12.270724 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110527 2.718627 4.223437 9.653360 2.161684 34 H 4.064622 3.309015 3.924237 11.197937 2.202371 35 H 2.751560 5.345386 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016875 3.494605 38 H 3.847878 2.036847 4.123856 9.899594 1.933668 39 H 5.242335 3.560177 4.832849 11.546661 2.715846 40 H 7.614630 5.835356 5.195035 15.125446 4.720079 41 H 7.550461 5.201456 5.516996 13.995897 4.713406 42 H 6.478839 3.238610 2.155982 13.283108 3.897697 43 H 3.361847 7.264604 8.657270 7.724531 5.755564 44 H 7.321438 2.102266 2.148444 12.601799 4.909997 45 H 4.100889 8.246559 9.945871 5.638858 7.038921 46 H 2.460553 6.378760 8.540800 5.654808 5.005809 47 H 5.844778 9.813128 11.704072 3.497258 8.886349 48 H 4.853571 8.320136 10.552565 3.495725 7.398333 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175798 3.077138 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805717 2.441078 4.652641 6.155175 21 C 4.798528 2.532144 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686680 8.310122 6.611292 4.721901 27 C 5.226541 6.042652 7.130993 5.283538 4.131420 28 C 7.355512 7.864163 9.434607 7.671557 5.972226 29 C 6.590226 7.322480 8.409752 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489957 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692710 3.768526 3.741838 39 H 3.743121 3.894108 2.131559 3.592659 4.909101 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336147 7.143737 5.843076 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752558 8.532902 6.953679 4.842991 46 H 4.581351 5.543494 6.331373 4.472237 3.732724 47 H 8.292673 8.714797 10.397279 8.667363 6.866172 48 H 7.060263 7.833655 8.699383 6.854882 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401356 4.127916 6.923522 4.113615 4.742118 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287156 9.147580 25 C 4.566204 4.128954 7.413988 5.155739 4.760372 26 C 9.123563 9.107737 2.503404 10.489831 10.477926 27 C 8.195544 7.622833 2.482200 9.482273 8.981274 28 C 10.335559 10.121415 3.772486 11.691091 11.500313 29 C 9.522874 8.802423 3.759234 10.792269 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359535 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199794 4.724656 4.237561 5.202145 35 H 4.539353 3.777869 4.083896 5.555849 4.933734 36 H 3.349694 2.966039 5.334029 4.133216 3.812907 37 H 4.556414 4.597006 4.285214 5.520690 5.550460 38 H 3.973920 2.854278 4.934475 5.021096 4.166345 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307297 4.621233 7.160112 3.950649 5.121865 43 H 7.561721 8.271440 2.221415 8.914804 9.539526 44 H 5.447490 4.658551 8.147612 5.912383 5.173677 45 H 9.206791 9.460038 2.733649 10.582459 10.810950 46 H 7.468714 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615164 12.512764 48 H 9.894483 8.925786 4.628870 11.104678 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218620 8.240859 0.000000 26 C 8.986529 3.010136 11.079747 1.404559 9.261217 27 C 8.379152 3.777843 9.802797 1.404032 8.284852 28 C 10.111629 4.392845 12.196990 2.426376 10.191836 29 C 9.574006 4.954290 11.044420 2.426678 9.309578 30 C 10.387382 5.210117 12.189878 2.806850 10.221504 31 C 11.661013 6.609103 13.463824 4.230265 11.360636 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650191 4.433254 5.189381 6.035043 4.135252 35 H 6.311145 4.898834 5.690176 4.866033 6.504188 36 H 5.949922 5.809744 4.299431 6.363401 6.446796 37 H 6.865393 4.714487 5.933714 5.295837 7.529689 38 H 3.740335 5.586767 5.064184 5.680001 3.226885 39 H 4.612228 7.203449 3.373450 7.386032 4.188987 40 H 4.580894 8.529223 2.162871 10.014059 5.866167 41 H 5.566477 9.384010 2.144896 9.807551 5.255286 42 H 1.081392 6.871798 4.810558 8.371954 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763709 8.848845 1.081007 45 H 8.994501 2.702872 11.293047 2.164293 9.476079 46 H 7.860299 4.051100 8.925171 2.148091 7.682239 47 H 10.907131 5.049339 13.172446 3.409733 11.037113 48 H 10.010308 5.899637 11.225781 3.410383 9.555910 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517055 8.391005 33 H 5.746235 5.232934 6.893497 6.470554 7.216641 34 H 6.978747 6.630212 8.243288 7.949885 8.682475 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284343 8.739059 7.523696 8.673370 37 H 6.527507 5.375434 7.590392 6.621017 7.638762 38 H 6.927909 5.493326 7.831220 6.589769 7.690650 39 H 8.742517 7.056204 9.650283 8.145991 9.392190 40 H 11.160580 10.311509 12.408546 11.647651 12.640892 41 H 11.164989 9.507456 12.113427 10.597358 11.862705 42 H 9.275033 8.864437 10.475329 10.112720 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868453 8.761786 10.700652 9.684694 10.623045 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487164 4.911738 4.842335 1.770642 38 H 8.877673 4.030776 2.560994 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652961 3.455202 40 H 14.000043 4.536777 6.138609 4.708168 6.439258 41 H 13.013254 5.809566 6.567533 6.204944 5.485710 42 H 12.184127 4.674071 3.656310 2.544771 6.692806 43 H 6.608128 5.157158 4.584694 5.188155 5.963969 44 H 11.679570 6.869986 4.781296 5.187250 7.118222 45 H 4.580052 6.829907 5.822406 6.886260 6.743326 46 H 4.593947 5.574520 4.861670 6.218391 3.671026 47 H 2.674326 8.946702 7.719853 9.030244 8.213130 48 H 2.673213 8.048687 7.041223 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116939 4.647603 2.381579 0.000000 40 H 4.947233 6.184766 5.997770 4.953095 0.000000 41 H 4.479453 6.245564 4.718336 2.499416 4.300262 42 H 6.157945 6.977198 4.550683 5.269998 4.180368 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557410 6.651518 45 H 8.034285 6.818255 7.356713 9.205899 11.167298 46 H 5.409357 4.673330 4.710949 6.088203 9.580726 47 H 9.744485 8.545447 8.813019 10.686976 13.296084 48 H 7.740086 6.971231 6.776930 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423337 7.520675 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572419 9.170737 2.215659 10.156765 0.000000 46 H 8.519711 8.394412 4.799358 8.135882 4.297713 47 H 13.148643 11.230417 4.669997 11.550431 2.454574 48 H 10.575238 10.625104 6.335720 9.833304 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935828 0.0605729 0.0594234 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 3101.9883164391 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1627 1463. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1460 487. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 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 -0.000000369 -0.000004193 -0.000002073 2 9 -0.000000264 -0.000003040 -0.000002219 3 9 0.000000210 0.000002005 -0.000002600 4 8 0.000000217 0.000001875 0.000000678 5 7 -0.000000526 -0.000001681 0.000003396 6 7 0.000000051 -0.000000255 -0.000001189 7 7 0.000000060 0.000000203 0.000004238 8 7 -0.000000198 -0.000001862 0.000005160 9 7 0.000000296 0.000003339 0.000002556 10 6 -0.000000062 0.000000014 -0.000000300 11 6 0.000000042 -0.000000489 -0.000002399 12 6 -0.000000214 -0.000001897 0.000001262 13 6 -0.000000043 0.000000544 -0.000000926 14 6 0.000000288 0.000001497 -0.000003872 15 6 -0.000000107 -0.000001405 -0.000001850 16 6 0.000000056 -0.000000972 -0.000001771 17 6 0.000000415 0.000002661 -0.000000517 18 6 -0.000000021 -0.000001507 -0.000000828 19 6 0.000000116 -0.000000551 -0.000002295 20 6 0.000000359 0.000003199 -0.000001286 21 6 -0.000000354 -0.000002522 0.000003359 22 6 -0.000000305 -0.000003738 -0.000001260 23 6 0.000000248 0.000001537 -0.000001984 24 6 -0.000000002 -0.000000529 -0.000000068 25 6 -0.000000442 0.000000229 0.000005580 26 6 -0.000000360 -0.000001783 0.000000214 27 6 0.000000150 0.000001707 0.000000334 28 6 -0.000000191 -0.000000825 0.000001266 29 6 0.000000069 0.000002697 0.000000785 30 6 0.000000112 0.000001483 0.000001257 31 6 0.000000237 0.000002510 0.000001992 32 1 -0.000000044 -0.000001761 -0.000003263 33 1 -0.000000272 -0.000001998 0.000001987 34 1 -0.000000353 -0.000003421 0.000000491 35 1 0.000000393 0.000002780 -0.000003030 36 1 0.000000393 0.000002140 -0.000004286 37 1 0.000000311 0.000001077 -0.000005377 38 1 0.000000121 0.000001967 0.000002179 39 1 0.000000380 0.000003910 -0.000000003 40 1 -0.000000085 -0.000001823 -0.000003032 41 1 0.000000502 0.000004811 -0.000000980 42 1 -0.000000480 -0.000004042 0.000002552 43 1 -0.000000476 -0.000005067 -0.000001038 44 1 -0.000000106 0.000001247 0.000006804 45 1 -0.000000329 -0.000003528 0.000000105 46 1 0.000000309 0.000002718 -0.000000150 47 1 -0.000000179 -0.000001765 0.000001331 48 1 0.000000446 0.000004503 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006804 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000039 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 20 21 62 DE= -2.09D-11 DEPred=-1.22D-12 R= 1.72D+01 Trust test= 1.72D+01 RLast= 2.02D-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 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00132 0.00235 0.00292 0.00418 0.00550 Eigenvalues --- 0.00732 0.00981 0.01358 0.01429 0.01528 Eigenvalues --- 0.01575 0.01805 0.01914 0.02030 0.02042 Eigenvalues --- 0.02104 0.02118 0.02127 0.02151 0.02171 Eigenvalues --- 0.02173 0.02194 0.02207 0.02213 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02422 Eigenvalues --- 0.02466 0.02507 0.02862 0.03691 0.04010 Eigenvalues --- 0.04912 0.05016 0.05176 0.05487 0.05629 Eigenvalues --- 0.05679 0.05853 0.06530 0.06810 0.07093 Eigenvalues --- 0.07926 0.08136 0.08424 0.09287 0.12631 Eigenvalues --- 0.14354 0.14622 0.15536 0.15983 0.15999 Eigenvalues --- 0.16001 0.16006 0.16011 0.16014 0.16024 Eigenvalues --- 0.16055 0.16057 0.16132 0.16385 0.17289 Eigenvalues --- 0.17679 0.19332 0.19408 0.20256 0.21876 Eigenvalues --- 0.22461 0.22720 0.23262 0.23783 0.23897 Eigenvalues --- 0.24301 0.24318 0.24834 0.24958 0.24979 Eigenvalues --- 0.25087 0.25710 0.26005 0.26642 0.26973 Eigenvalues --- 0.27753 0.29213 0.29470 0.30511 0.31978 Eigenvalues --- 0.32505 0.32950 0.33824 0.34207 0.34471 Eigenvalues --- 0.34525 0.34569 0.34615 0.35020 0.35295 Eigenvalues --- 0.35356 0.35376 0.35419 0.35542 0.35589 Eigenvalues --- 0.35662 0.35879 0.35930 0.36214 0.36729 Eigenvalues --- 0.37401 0.41670 0.41927 0.42216 0.42759 Eigenvalues --- 0.42936 0.43397 0.45031 0.45187 0.45637 Eigenvalues --- 0.46393 0.46677 0.46920 0.47232 0.47530 Eigenvalues --- 0.47904 0.48238 0.48820 0.50568 0.51353 Eigenvalues --- 0.52251 0.53050 0.55022 0.55313 0.60185 Eigenvalues --- 0.62475 0.63444 1.22143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-8.68399212D-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= 1.32196685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000252 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 3.31803 -0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 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-0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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 0.000003 0.000004 YES Predicted change in Energy=-5.658357D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761175 -1.457132 2.590297 2 9 0 -3.561216 -1.044535 1.720198 3 9 0 -6.948471 -0.992500 -1.519581 4 8 0 -0.807967 0.396976 -1.196146 5 7 0 -2.255496 1.996878 0.865945 6 7 0 1.600500 -1.023719 0.196345 7 7 0 -2.029990 2.790302 -0.216733 8 7 0 -3.936927 3.410367 0.845890 9 7 0 8.793500 0.589426 -1.734729 10 6 0 -1.523647 -0.146203 -0.106729 11 6 0 -0.842412 -1.501573 0.249883 12 6 0 -1.426837 0.829495 1.088575 13 6 0 -2.985994 -0.386918 -0.484877 14 6 0 -0.759859 -2.411120 -0.971226 15 6 0 0.517002 -1.309900 0.857775 16 6 0 -3.939266 -0.822876 0.435771 17 6 0 -3.439744 -0.164643 -1.786894 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033545 0.123078 20 6 0 -4.766598 -0.363461 -2.154536 21 6 0 -3.398352 2.372217 1.469226 22 6 0 2.417462 -1.094122 2.365326 23 6 0 -5.661037 -0.795931 -1.187256 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173474 26 6 0 5.138159 -0.428330 1.262853 27 6 0 4.130931 -0.412518 -0.931876 28 6 0 6.369391 -0.129018 0.707640 29 6 0 5.357839 -0.113192 -1.499509 30 6 0 6.490292 0.031071 -0.682840 31 6 0 7.754768 0.337877 -1.259974 32 1 0 -1.481428 -1.970429 1.006729 33 1 0 -0.386717 1.149851 1.197307 34 1 0 -1.753139 0.369437 2.022094 35 1 0 -0.119315 -1.965824 -1.733878 36 1 0 -1.751780 -2.572784 -1.400852 37 1 0 -0.343380 -3.382356 -0.695414 38 1 0 -1.066912 1.333379 -1.264875 39 1 0 -2.718396 0.168886 -2.525224 40 1 0 -5.976045 -1.367665 0.874758 41 1 0 -5.107015 -0.188739 -3.168406 42 1 0 -3.781566 1.871231 2.347616 43 1 0 3.091538 -1.057682 3.209261 44 1 0 -3.188795 4.403062 -0.906443 45 1 0 5.064397 -0.547702 2.339267 46 1 0 3.252313 -0.524465 -1.557674 47 1 0 7.243062 -0.017190 1.340815 48 1 0 5.449594 0.010665 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428360 0.000000 3 F 8.749036 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899376 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381995 8.719534 3.123798 4.943791 7 N 5.806094 4.560957 6.340226 2.860175 1.361090 8 N 6.986249 4.555406 5.835245 4.800086 2.196716 9 N 9.349465 12.932338 15.822719 9.618486 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464649 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503032 2.909726 6.372644 2.406247 1.448801 13 C 4.964205 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118121 6.372762 2.817500 5.004255 15 C 1.755828 4.176847 7.841292 2.981201 4.315274 16 C 5.209455 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290642 9.970322 4.343084 5.731331 19 C 6.531896 2.340440 2.347469 4.869726 4.339877 20 C 7.366535 4.114653 2.357844 4.143373 4.582590 21 C 5.763886 3.429826 5.732158 4.209024 1.345714 22 C 1.710460 6.013588 10.140194 5.030989 5.799911 23 C 7.480101 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678377 11.131058 5.174414 6.774632 25 C 6.932058 5.056356 6.174714 4.065196 2.089829 26 C 4.688126 8.733155 12.415589 6.487235 7.791361 27 C 4.985196 8.161009 11.110127 5.011769 7.058597 28 C 6.063033 10.023991 13.530394 7.444161 8.884434 29 C 6.297778 9.528035 12.337701 6.194309 8.246856 30 C 6.763945 10.390588 13.503636 7.325431 9.096809 31 C 8.182724 11.783207 14.765586 8.563176 10.367121 32 H 2.792925 2.385757 6.101406 3.303152 4.044567 33 H 3.170874 3.894379 7.418071 2.544188 2.078363 34 H 3.159270 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901497 2.519171 5.198592 36 H 4.846535 3.917979 5.432954 3.122846 5.125808 37 H 3.965151 4.653499 7.072333 3.840562 5.918630 38 H 5.098158 4.559242 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880187 40 H 6.952785 2.578873 2.611364 5.840517 5.016245 41 H 8.319083 5.198109 2.599157 4.765993 5.402228 42 H 5.636789 2.990635 5.760682 4.855303 2.130734 43 H 2.444027 6.817376 11.098108 6.060510 6.588797 44 H 7.884880 6.059229 6.604786 4.669154 3.130835 45 H 4.405428 8.662060 12.625274 6.919264 7.888371 46 H 4.927606 7.578859 10.211587 4.179190 6.524344 47 H 6.756441 10.859640 14.509746 8.451436 9.721347 48 H 7.127399 10.037102 12.483148 6.418974 8.668494 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148816 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659952 2.431540 3.608372 10.605847 1.545998 13 C 4.680331 3.328749 4.134560 11.885784 1.529509 14 C 2.976474 5.407151 6.876436 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548573 4.138375 4.253063 12.993422 2.566595 17 C 5.484095 3.631048 4.467598 12.256574 2.548474 18 C 1.377935 6.116901 7.904878 6.863498 4.428013 19 C 6.872886 5.024722 4.696083 14.280177 3.858789 20 C 6.819275 4.603295 4.892104 13.600018 3.841542 21 C 6.175850 2.211259 1.325280 12.731258 3.512918 22 C 2.318806 6.444812 7.935828 7.765220 4.747836 23 C 7.395685 5.194948 4.979877 14.531090 4.325238 24 C 2.452588 6.937157 8.888707 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995694 9.862385 4.835582 6.806982 27 C 2.837169 6.980432 9.103034 4.836116 5.720668 28 C 4.878958 8.940162 10.898007 3.515343 7.934956 29 C 4.221679 8.040884 10.213179 3.514651 7.021095 30 C 5.078938 8.968044 11.067228 2.592875 8.036575 31 C 6.469144 10.141214 12.270720 1.169459 9.362333 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110524 2.718627 4.223437 9.653356 2.161684 34 H 4.064620 3.309015 3.924237 11.197934 2.202371 35 H 2.751560 5.345386 7.080452 9.271870 2.816165 36 H 4.023484 5.499294 6.754318 11.014263 2.759547 37 H 3.183876 6.416813 7.837747 10.016876 3.494605 38 H 3.847877 2.036847 4.123856 9.899594 1.933668 39 H 5.242337 3.560176 4.832848 11.546666 2.715847 40 H 7.614629 5.835357 5.195039 15.125446 4.720079 41 H 7.550463 5.201456 5.516996 13.995903 4.713407 42 H 6.478837 3.238610 2.155982 13.283104 3.897698 43 H 3.361847 7.264604 8.657269 7.724531 5.755564 44 H 7.321437 2.102267 2.148445 12.601796 4.909997 45 H 4.100889 8.246559 9.945869 5.638858 7.038922 46 H 2.460554 6.378756 8.540796 5.654808 5.005808 47 H 5.844778 9.813127 11.704070 3.497258 8.886350 48 H 4.853571 8.320132 10.552560 3.495725 7.398333 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899791 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822406 4.502622 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463751 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740860 4.805717 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409422 22 C 3.907416 4.484310 6.149888 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164983 6.527977 24 C 4.932263 5.639584 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686678 8.310122 6.611292 4.721901 27 C 5.226541 6.042649 7.130994 5.283539 4.131420 28 C 7.355512 7.864161 9.434608 7.671557 5.972226 29 C 6.590227 7.322477 8.409753 6.556355 5.515669 30 C 7.549008 8.152075 9.487565 7.655858 6.312835 31 C 8.920468 9.489955 10.793056 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054398 35 H 2.161875 4.182065 3.502970 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000048 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741838 39 H 3.743122 3.894108 2.131559 3.592660 4.909103 40 H 5.173257 5.056533 3.427956 5.630724 6.493326 41 H 5.620949 5.718601 3.426272 5.353909 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551297 43 H 4.942765 5.336147 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752557 8.532902 6.953679 4.842991 46 H 4.581351 5.543491 6.331373 4.472239 3.732724 47 H 8.292673 8.714795 10.397280 8.667363 6.866172 48 H 7.060264 7.833652 8.699384 6.854884 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014452 0.000000 20 C 2.757757 1.391126 8.125542 2.427335 0.000000 21 C 3.401359 4.127916 6.923520 4.113617 4.742118 22 C 6.648666 7.239594 1.376697 8.009931 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779465 1.463897 9.287156 9.147582 25 C 4.566206 4.128955 7.413986 5.155741 4.760373 26 C 9.123562 9.107739 2.503404 10.489830 10.477927 27 C 8.195543 7.622835 2.482200 9.482273 8.981276 28 C 10.335558 10.121418 3.772486 11.691090 11.500316 29 C 9.522874 8.802426 3.759234 10.792269 10.148690 30 C 10.524077 9.993140 4.270643 11.837827 11.359538 31 C 11.873219 11.218167 5.694047 13.171561 12.572856 32 H 2.771974 3.860077 4.307505 4.003366 4.834075 33 H 4.134271 4.467026 3.698077 5.457753 5.719119 34 H 2.952487 4.199793 4.724654 4.237560 5.202144 35 H 4.539354 3.777872 4.083897 5.555851 4.933737 36 H 3.349695 2.966040 5.334029 4.133218 3.812909 37 H 4.556414 4.597007 4.285215 5.520691 5.550461 38 H 3.973921 2.854278 4.934476 5.021097 4.166346 39 H 3.352850 1.084765 6.559269 3.870424 2.148473 40 H 2.153596 3.868395 8.680026 1.082753 3.412889 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307300 4.621233 7.160110 3.950652 5.121866 43 H 7.561719 8.271441 2.221414 8.914802 9.539527 44 H 5.447492 4.658551 8.147611 5.912386 5.173678 45 H 9.206789 9.460040 2.733648 10.582457 10.810951 46 H 7.468714 6.705643 2.674490 8.703322 8.042705 47 H 11.247787 11.132235 4.647639 12.615164 12.512766 48 H 9.894483 8.925789 4.628870 11.104679 10.231619 21 22 23 24 25 21 C 0.000000 22 C 6.829509 0.000000 23 C 4.713152 8.830170 0.000000 24 C 8.026599 2.531917 9.800242 0.000000 25 C 2.087876 7.663843 5.218622 8.240857 0.000000 26 C 8.986527 3.010135 11.079747 1.404559 9.261215 27 C 8.379149 3.777843 9.802799 1.404032 8.284849 28 C 10.111626 4.392845 12.196991 2.426376 10.191834 29 C 9.574002 4.954289 11.044422 2.426678 9.309574 30 C 10.387378 5.210116 12.189879 2.806850 10.221501 31 C 11.661010 6.609103 13.463827 4.230265 11.360633 32 H 4.769389 4.220787 4.864376 5.680622 5.927665 33 H 3.261605 3.776652 6.106608 4.770194 3.893247 34 H 2.650192 4.433253 5.189381 6.035040 4.135253 35 H 6.311146 4.898834 5.690179 4.866034 6.504188 36 H 5.949924 5.809744 4.299433 6.363401 6.446796 37 H 6.865394 4.714487 5.933716 5.295838 7.529690 38 H 3.740335 5.586768 5.064185 5.680001 3.226884 39 H 4.612227 7.203451 3.373450 7.386035 4.188987 40 H 4.580897 8.529220 2.162871 10.014057 5.866170 41 H 5.566477 9.384011 2.144896 9.807554 5.255286 42 H 1.081392 6.871796 4.810560 8.371951 3.148959 43 H 7.543912 1.080710 9.798237 2.938109 8.440321 44 H 3.132419 8.506093 5.763711 8.848843 1.081007 45 H 8.994499 2.702872 11.293047 2.164293 9.476078 46 H 7.860295 4.051100 8.925173 2.148091 7.682235 47 H 10.907128 5.049338 13.172447 3.409734 11.037112 48 H 10.010303 5.899637 11.225784 3.410383 9.555906 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517055 8.391004 33 H 5.746233 5.232930 6.893495 6.470549 7.216638 34 H 6.978744 6.630209 8.243285 7.949882 8.682472 35 H 6.243822 4.595711 7.172041 5.786743 6.984209 36 H 7.691897 6.284344 8.739059 7.523697 8.673371 37 H 6.527507 5.375435 7.590392 6.621019 7.638764 38 H 6.927910 5.493325 7.831221 6.589768 7.690650 39 H 8.742520 7.056208 9.650286 8.145995 9.392194 40 H 11.160578 10.311508 12.408544 11.647651 12.640891 41 H 11.164992 9.507459 12.113430 10.597362 11.862710 42 H 9.275030 8.864433 10.475325 10.112716 10.866504 43 H 2.893656 4.318054 4.226682 5.310433 5.280659 44 H 9.868452 8.761783 10.700651 9.684691 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542909 3.312229 0.000000 34 H 10.058492 2.565105 1.776635 0.000000 35 H 8.217835 3.060441 4.286115 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877673 4.030776 2.560993 3.493459 3.464484 39 H 10.550667 4.310621 4.500695 4.652960 3.455205 40 H 14.000042 4.536775 6.138609 4.708167 6.439260 41 H 13.013258 5.809566 6.567533 6.204944 5.485714 42 H 12.184124 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157157 4.584694 5.188153 5.963969 44 H 11.679567 6.869987 4.781295 5.187250 7.118222 45 H 4.580052 6.829907 5.822405 6.886257 6.743326 46 H 4.593948 5.574520 4.861665 6.218388 3.671028 47 H 2.674326 8.946702 7.719851 9.030241 8.213130 48 H 2.673213 8.048687 7.041218 8.551430 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947235 6.184767 5.997771 4.953095 0.000000 41 H 4.479455 6.245566 4.718338 2.499416 4.300262 42 H 6.157947 6.977200 4.550683 5.269998 4.180371 43 H 6.856123 5.696425 6.559556 8.254946 9.368408 44 H 7.139460 8.291782 3.748842 4.557409 6.651521 45 H 8.034284 6.818255 7.356715 9.205902 11.167296 46 H 5.409359 4.673333 4.710947 6.088206 9.580726 47 H 9.744486 8.545447 8.813020 10.686980 13.296082 48 H 7.740088 6.971234 6.776928 8.169665 12.013953 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423338 7.520673 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572421 9.170734 2.215658 10.156765 0.000000 46 H 8.519715 8.394409 4.799358 8.135877 4.297713 47 H 13.148647 11.230414 4.669996 11.550430 2.454574 48 H 10.575242 10.625100 6.335720 9.833300 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935828 0.0605729 0.0594233 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 3101.9883050815 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2334 2252. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1460 487. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000337 -0.000004205 -0.000002093 2 9 -0.000000215 -0.000003056 -0.000002049 3 9 0.000000359 0.000002022 -0.000002550 4 8 0.000000138 0.000001872 0.000000687 5 7 -0.000000186 -0.000001539 0.000002939 6 7 -0.000000051 -0.000000261 -0.000001259 7 7 -0.000000212 0.000000187 0.000004447 8 7 -0.000000471 -0.000001523 0.000005075 9 7 0.000000209 0.000003321 0.000002600 10 6 0.000000068 0.000000068 -0.000000287 11 6 0.000000063 -0.000000495 -0.000002390 12 6 -0.000000263 -0.000001847 0.000001318 13 6 0.000000159 0.000000596 -0.000000993 14 6 0.000000304 0.000001494 -0.000003868 15 6 -0.000000049 -0.000001390 -0.000001844 16 6 -0.000000083 -0.000001004 -0.000001746 17 6 0.000000241 0.000002668 -0.000000710 18 6 -0.000000192 -0.000001575 -0.000000809 19 6 -0.000000015 -0.000000556 -0.000002409 20 6 0.000000346 0.000003165 -0.000001143 21 6 -0.000000355 -0.000002716 0.000003505 22 6 -0.000000352 -0.000003736 -0.000001130 23 6 0.000000247 0.000001568 -0.000002088 24 6 -0.000000047 -0.000000530 -0.000000120 25 6 -0.000000089 -0.000000024 0.000005555 26 6 -0.000000074 -0.000001759 0.000000362 27 6 0.000000212 0.000001764 0.000000084 28 6 -0.000000080 -0.000000782 0.000000865 29 6 0.000000377 0.000002762 0.000000971 30 6 0.000000128 0.000001481 0.000001282 31 6 0.000000021 0.000002456 0.000002082 32 1 -0.000000061 -0.000001768 -0.000003260 33 1 -0.000000291 -0.000002022 0.000001986 34 1 -0.000000364 -0.000003439 0.000000514 35 1 0.000000397 0.000002785 -0.000003033 36 1 0.000000368 0.000002140 -0.000004293 37 1 0.000000306 0.000001081 -0.000005376 38 1 0.000000114 0.000001948 0.000002175 39 1 0.000000399 0.000003912 0.000000020 40 1 -0.000000069 -0.000001822 -0.000003023 41 1 0.000000533 0.000004807 -0.000000941 42 1 -0.000000547 -0.000004108 0.000002662 43 1 -0.000000463 -0.000005062 -0.000001017 44 1 -0.000000142 0.000001256 0.000006826 45 1 -0.000000371 -0.000003529 0.000000151 46 1 0.000000255 0.000002692 -0.000000137 47 1 -0.000000264 -0.000001772 0.000001334 48 1 0.000000398 0.000004478 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006826 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000029 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 20 21 63 Trust test= 0.00D+00 RLast= 5.90D-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 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00293 0.00419 0.00548 Eigenvalues --- 0.00732 0.00981 0.01361 0.01429 0.01528 Eigenvalues --- 0.01575 0.01805 0.01914 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02128 0.02151 0.02171 Eigenvalues --- 0.02173 0.02194 0.02207 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02423 Eigenvalues --- 0.02466 0.02507 0.02860 0.03696 0.04012 Eigenvalues --- 0.04911 0.05009 0.05176 0.05487 0.05629 Eigenvalues --- 0.05679 0.05854 0.06523 0.06813 0.07097 Eigenvalues --- 0.07946 0.08135 0.08425 0.09293 0.12639 Eigenvalues --- 0.14369 0.14633 0.15558 0.15981 0.15999 Eigenvalues --- 0.16001 0.16006 0.16011 0.16014 0.16024 Eigenvalues --- 0.16047 0.16061 0.16131 0.16388 0.17293 Eigenvalues --- 0.17685 0.19397 0.19401 0.20316 0.21873 Eigenvalues --- 0.22464 0.22734 0.23267 0.23785 0.23911 Eigenvalues --- 0.24302 0.24323 0.24836 0.24960 0.24977 Eigenvalues --- 0.25089 0.25725 0.26001 0.26636 0.26964 Eigenvalues --- 0.27749 0.29213 0.29459 0.30479 0.31963 Eigenvalues --- 0.32480 0.32971 0.33831 0.34210 0.34470 Eigenvalues --- 0.34525 0.34570 0.34621 0.35025 0.35293 Eigenvalues --- 0.35358 0.35376 0.35420 0.35542 0.35591 Eigenvalues --- 0.35662 0.35884 0.35929 0.36224 0.36759 Eigenvalues --- 0.37333 0.41683 0.41941 0.42218 0.42692 Eigenvalues --- 0.43097 0.43321 0.44841 0.45241 0.45585 Eigenvalues --- 0.46427 0.46678 0.46916 0.47269 0.47541 Eigenvalues --- 0.47899 0.48220 0.48840 0.50651 0.50967 Eigenvalues --- 0.52285 0.53068 0.55035 0.55307 0.60278 Eigenvalues --- 0.62472 0.63460 1.22200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.94403546D-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= 1.32212087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000233 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89786 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 -0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 -0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 0.00000 0.00000 0.00000 0.00000 2.01553 A67 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15218 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 -0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 -0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D2 -3.12936 0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13643 -0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 -0.00000 0.00000 -0.00000 -0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 -0.00000 -0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 -0.00000 -0.00000 1.31909 D8 3.00415 0.00000 0.00000 -0.00000 -0.00000 3.00415 D9 0.01596 0.00000 0.00000 0.00000 0.00000 0.01596 D10 -1.03730 0.00000 0.00000 -0.00000 -0.00000 -1.03730 D11 1.04811 -0.00000 0.00000 -0.00000 -0.00000 1.04811 D12 3.10288 0.00000 0.00000 -0.00000 -0.00000 3.10288 D13 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 D14 -2.28233 -0.00000 0.00000 -0.00000 -0.00000 -2.28233 D15 -0.22756 0.00000 0.00000 -0.00000 -0.00000 -0.22756 D16 -0.02274 -0.00000 0.00000 -0.00000 -0.00000 -0.02274 D17 3.12887 -0.00000 0.00000 -0.00000 -0.00000 3.12887 D18 -2.99062 -0.00000 0.00000 -0.00000 -0.00000 -2.99062 D19 0.16100 -0.00000 0.00000 0.00000 0.00000 0.16100 D20 -0.00703 -0.00000 0.00000 -0.00000 -0.00000 -0.00703 D21 3.13011 0.00000 0.00000 0.00000 0.00000 3.13011 D22 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D23 3.13953 0.00000 0.00000 0.00000 0.00000 3.13953 D24 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D25 3.12832 -0.00000 0.00000 -0.00000 -0.00000 3.12832 D26 0.01830 0.00000 0.00000 0.00000 0.00000 0.01830 D27 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14108 -0.00000 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0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.295439D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457130 2.590299 2 9 0 -3.561218 -1.044534 1.720198 3 9 0 -6.948469 -0.992500 -1.519586 4 8 0 -0.807966 0.396977 -1.196144 5 7 0 -2.255498 1.996878 0.865947 6 7 0 1.600500 -1.023719 0.196345 7 7 0 -2.029992 2.790303 -0.216730 8 7 0 -3.936930 3.410365 0.845891 9 7 0 8.793500 0.589423 -1.734732 10 6 0 -1.523647 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411119 -0.971224 15 6 0 0.517002 -1.309898 0.857777 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439742 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123075 20 6 0 -4.766595 -0.363461 -2.154538 21 6 0 -3.398355 2.372216 1.469227 22 6 0 2.417463 -1.094120 2.365326 23 6 0 -5.661035 -0.795931 -1.187259 24 6 0 3.997933 -0.576518 0.456188 25 6 0 -3.067699 3.617780 -0.173472 26 6 0 5.138160 -0.428329 1.262852 27 6 0 4.130931 -0.412519 -0.931876 28 6 0 6.369392 -0.129019 0.707638 29 6 0 5.357839 -0.113194 -1.499510 30 6 0 6.490292 0.031069 -0.682842 31 6 0 7.754768 0.337874 -1.259976 32 1 0 -1.481427 -1.970428 1.006731 33 1 0 -0.386718 1.149852 1.197310 34 1 0 -1.753141 0.369437 2.022095 35 1 0 -0.119315 -1.965823 -1.733876 36 1 0 -1.751780 -2.572784 -1.400851 37 1 0 -0.343379 -3.382355 -0.695412 38 1 0 -1.066912 1.333381 -1.264872 39 1 0 -2.718393 0.168887 -2.525224 40 1 0 -5.976046 -1.367666 0.874754 41 1 0 -5.107011 -0.188740 -3.168409 42 1 0 -3.781570 1.871228 2.347616 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188797 4.403063 -0.906440 45 1 0 5.064398 -0.547701 2.339266 46 1 0 3.252313 -0.524467 -1.557674 47 1 0 7.243063 -0.017190 1.340813 48 1 0 5.449594 0.010662 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418309 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123797 4.943793 7 N 5.806093 4.560956 6.340225 2.860176 1.361090 8 N 6.986249 4.555404 5.835244 4.800087 2.196716 9 N 9.349465 12.932339 15.822716 9.618485 11.437868 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372644 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118121 6.372760 2.817500 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290645 9.970321 4.343083 5.731333 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763887 3.429824 5.732158 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774634 25 C 6.932058 5.056354 6.174713 4.065196 2.089829 26 C 4.688126 8.733158 12.415589 6.487234 7.791364 27 C 4.985196 8.161010 11.110125 5.011768 7.058600 28 C 6.063033 10.023994 13.530393 7.444160 8.884437 29 C 6.297778 9.528037 12.337698 6.194308 8.246860 30 C 6.763945 10.390590 13.503634 7.325431 9.096812 31 C 8.182724 11.783209 14.765584 8.563175 10.367124 32 H 2.792925 2.385758 6.101407 3.303152 4.044566 33 H 3.170873 3.894379 7.418071 2.544188 2.078363 34 H 3.159271 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901495 2.519171 5.198592 36 H 4.846536 3.917978 5.432952 3.122846 5.125808 37 H 3.965152 4.653500 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528509 39 H 6.396867 4.495147 4.500408 2.338420 3.880188 40 H 6.952788 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402228 42 H 5.636790 2.990632 5.760681 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059227 6.604785 4.669155 3.130835 45 H 4.405428 8.662063 12.625275 6.919263 7.888374 46 H 4.927606 7.578860 10.211585 4.179190 6.524347 47 H 6.756441 10.859643 14.509745 8.451435 9.721350 48 H 7.127399 10.037103 12.483144 6.418974 8.668497 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148819 13.292147 0.000000 10 C 3.259169 2.981869 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545999 13 C 4.680331 3.328749 4.134559 11.885783 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138374 4.253062 12.993422 2.566595 17 C 5.484094 3.631048 4.467598 12.256571 2.548474 18 C 1.377935 6.116902 7.904880 6.863498 4.428013 19 C 6.872886 5.024721 4.696081 14.280176 3.858789 20 C 6.819274 4.603295 4.892104 13.600015 3.841542 21 C 6.175852 2.211259 1.325280 12.731262 3.512918 22 C 2.318807 6.444813 7.935830 7.765220 4.747836 23 C 7.395684 5.194947 4.979876 14.531088 4.325238 24 C 2.452589 6.937159 8.888710 5.399724 5.566856 25 C 6.593357 1.327941 1.355612 12.340848 4.068920 26 C 3.742588 7.995696 9.862388 4.835581 6.806982 27 C 2.837170 6.980435 9.103037 4.836116 5.720668 28 C 4.878959 8.940164 10.898010 3.515342 7.934957 29 C 4.221679 8.040887 10.213183 3.514650 7.021095 30 C 5.078938 8.968047 11.067232 2.592875 8.036575 31 C 6.469144 10.141217 12.270724 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110527 2.718627 4.223437 9.653360 2.161683 34 H 4.064622 3.309015 3.924237 11.197937 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499294 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016874 3.494605 38 H 3.847878 2.036847 4.123856 9.899594 1.933668 39 H 5.242335 3.560177 4.832849 11.546662 2.715847 40 H 7.614630 5.835356 5.195037 15.125446 4.720079 41 H 7.550461 5.201456 5.516996 13.995898 4.713406 42 H 6.478839 3.238610 2.155982 13.283108 3.897697 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321438 2.102266 2.148445 12.601799 4.909997 45 H 4.100890 8.246560 9.945872 5.638858 7.038922 46 H 2.460554 6.378759 8.540799 5.654808 5.005809 47 H 5.844778 9.813129 11.704073 3.497258 8.886350 48 H 4.853571 8.320136 10.552564 3.495725 7.398333 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652641 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639587 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042652 7.130994 5.283538 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322480 8.409752 6.556354 5.515669 30 C 7.549008 8.152078 9.487564 7.655856 6.312835 31 C 8.920467 9.489957 10.793055 8.952050 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741838 39 H 3.743122 3.894108 2.131559 3.592659 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708798 6.203542 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752559 8.532903 6.953679 4.842992 46 H 4.581351 5.543494 6.331372 4.472237 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833655 8.699383 6.854882 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127916 6.923522 4.113616 4.742118 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287156 9.147581 25 C 4.566205 4.128955 7.413988 5.155740 4.760373 26 C 9.123563 9.107738 2.503404 10.489832 10.477926 27 C 8.195544 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522874 8.802424 3.759234 10.792269 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724656 4.237561 5.202145 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966039 5.334028 4.133216 3.812907 37 H 4.556414 4.597006 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934476 5.021096 4.166345 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307299 4.621233 7.160112 3.950650 5.121866 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447491 4.658551 8.147612 5.912384 5.173678 45 H 9.206791 9.460039 2.733649 10.582459 10.810951 46 H 7.468714 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615165 12.512765 48 H 9.894483 8.925786 4.628870 11.104678 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026603 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240859 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261218 27 C 8.379152 3.777843 9.802797 1.404032 8.284852 28 C 10.111630 4.392845 12.196991 2.426376 10.191837 29 C 9.574006 4.954290 11.044420 2.426678 9.309578 30 C 10.387382 5.210117 12.189878 2.806850 10.221504 31 C 11.661013 6.609103 13.463825 4.230265 11.360636 32 H 4.769388 4.220787 4.864376 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650192 4.433255 5.189381 6.035043 4.135253 35 H 6.311146 4.898834 5.690176 4.866033 6.504188 36 H 5.949922 5.809744 4.299431 6.363400 6.446796 37 H 6.865393 4.714487 5.933714 5.295837 7.529689 38 H 3.740335 5.586768 5.064184 5.680001 3.226885 39 H 4.612228 7.203449 3.373450 7.386032 4.188987 40 H 4.580896 8.529222 2.162871 10.014059 5.866168 41 H 5.566477 9.384010 2.144896 9.807551 5.255286 42 H 1.081392 6.871798 4.810559 8.371954 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506094 5.763710 8.848845 1.081007 45 H 8.994502 2.702872 11.293048 2.164293 9.476080 46 H 7.860298 4.051100 8.925171 2.148091 7.682238 47 H 10.907132 5.049339 13.172446 3.409734 11.037114 48 H 10.010307 5.899637 11.225781 3.410383 9.555909 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517055 8.391004 33 H 5.746236 5.232934 6.893498 6.470553 7.216642 34 H 6.978747 6.630212 8.243288 7.949885 8.682475 35 H 6.243822 4.595709 7.172040 5.786741 6.984207 36 H 7.691896 6.284343 8.739058 7.523696 8.673369 37 H 6.527506 5.375434 7.590391 6.621017 7.638762 38 H 6.927910 5.493325 7.831221 6.589769 7.690650 39 H 8.742517 7.056205 9.650283 8.145992 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507456 12.113427 10.597359 11.862706 42 H 9.275034 8.864437 10.475330 10.112720 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868454 8.761786 10.700653 9.684694 10.623045 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542913 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487163 4.911738 4.842336 1.770642 38 H 8.877673 4.030776 2.560993 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652961 3.455203 40 H 14.000042 4.536776 6.138609 4.708168 6.439258 41 H 13.013254 5.809566 6.567533 6.204945 5.485711 42 H 12.184128 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584695 5.188155 5.963969 44 H 11.679570 6.869986 4.781295 5.187250 7.118222 45 H 4.580052 6.829907 5.822407 6.886260 6.743326 46 H 4.593947 5.574520 4.861669 6.218391 3.671026 47 H 2.674325 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048687 7.041222 8.551433 5.968592 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116939 4.647603 2.381580 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479453 6.245564 4.718337 2.499416 4.300262 42 H 6.157946 6.977199 4.550684 5.269998 4.180369 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557410 6.651520 45 H 8.034284 6.818254 7.356714 9.205900 11.167298 46 H 5.409357 4.673331 4.710948 6.088204 9.580726 47 H 9.744485 8.545447 8.813020 10.686977 13.296084 48 H 7.740086 6.971232 6.776929 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466324 4.165387 9.284467 0.000000 45 H 11.572420 9.170738 2.215659 10.156766 0.000000 46 H 8.519711 8.394412 4.799358 8.135880 4.297713 47 H 13.148644 11.230419 4.669997 11.550432 2.454574 48 H 10.575238 10.625104 6.335721 9.833303 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882811109 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1197 642. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3040 2759. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 1 cycles NFock= 1 Conv=0.99D-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 -0.000000369 -0.000004203 -0.000001970 2 9 -0.000000200 -0.000003076 -0.000001996 3 9 0.000000384 0.000002026 -0.000002546 4 8 0.000000180 0.000001839 0.000000709 5 7 -0.000000093 -0.000001646 0.000002970 6 7 0.000000091 -0.000000244 -0.000001171 7 7 -0.000000236 0.000000325 0.000004341 8 7 -0.000000307 -0.000001565 0.000004938 9 7 0.000000052 0.000003287 0.000002673 10 6 0.000000082 0.000000064 -0.000000307 11 6 0.000000016 -0.000000489 -0.000002435 12 6 -0.000000236 -0.000001928 0.000001274 13 6 0.000000193 0.000000606 -0.000000929 14 6 0.000000304 0.000001498 -0.000003865 15 6 0.000000031 -0.000001376 -0.000001929 16 6 -0.000000144 -0.000001004 -0.000001797 17 6 0.000000168 0.000002673 -0.000000797 18 6 -0.000000254 -0.000001555 -0.000000890 19 6 -0.000000028 -0.000000553 -0.000002424 20 6 0.000000346 0.000003158 -0.000001109 21 6 -0.000000537 -0.000002590 0.000003590 22 6 -0.000000296 -0.000003735 -0.000001219 23 6 0.000000231 0.000001566 -0.000002095 24 6 -0.000000107 -0.000000541 -0.000000088 25 6 -0.000000191 -0.000000018 0.000005634 26 6 -0.000000198 -0.000001782 0.000000376 27 6 0.000000107 0.000001725 0.000000180 28 6 -0.000000116 -0.000000805 0.000001129 29 6 0.000000130 0.000002720 0.000000816 30 6 -0.000000130 0.000001419 0.000001420 31 6 0.000000760 0.000002631 0.000001741 32 1 -0.000000084 -0.000001773 -0.000003242 33 1 -0.000000261 -0.000001995 0.000001993 34 1 -0.000000382 -0.000003454 0.000000534 35 1 0.000000398 0.000002788 -0.000003032 36 1 0.000000361 0.000002139 -0.000004292 37 1 0.000000312 0.000001077 -0.000005371 38 1 0.000000098 0.000001978 0.000002197 39 1 0.000000410 0.000003908 0.000000027 40 1 -0.000000056 -0.000001821 -0.000003014 41 1 0.000000537 0.000004809 -0.000000938 42 1 -0.000000529 -0.000004124 0.000002664 43 1 -0.000000475 -0.000005067 -0.000001028 44 1 -0.000000125 0.000001209 0.000006859 45 1 -0.000000366 -0.000003533 0.000000133 46 1 0.000000287 0.000002702 -0.000000122 47 1 -0.000000191 -0.000001765 0.000001355 48 1 0.000000432 0.000004497 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006859 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000044 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 20 21 64 Trust test= 0.00D+00 RLast= 4.97D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00133 0.00236 0.00290 0.00416 0.00549 Eigenvalues --- 0.00732 0.00980 0.01361 0.01430 0.01528 Eigenvalues --- 0.01576 0.01805 0.01915 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02151 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02422 Eigenvalues --- 0.02466 0.02506 0.02863 0.03700 0.04012 Eigenvalues --- 0.04914 0.05008 0.05181 0.05486 0.05629 Eigenvalues --- 0.05679 0.05856 0.06524 0.06811 0.07096 Eigenvalues --- 0.07933 0.08136 0.08426 0.09296 0.12629 Eigenvalues --- 0.14371 0.14643 0.15540 0.15980 0.15998 Eigenvalues --- 0.16001 0.16005 0.16011 0.16015 0.16023 Eigenvalues --- 0.16048 0.16057 0.16131 0.16395 0.17280 Eigenvalues --- 0.17676 0.19370 0.19415 0.20320 0.21875 Eigenvalues --- 0.22466 0.22738 0.23262 0.23786 0.23903 Eigenvalues --- 0.24298 0.24316 0.24835 0.24961 0.24977 Eigenvalues --- 0.25089 0.25724 0.26002 0.26620 0.26998 Eigenvalues --- 0.27760 0.29221 0.29477 0.30502 0.31992 Eigenvalues --- 0.32487 0.32978 0.33818 0.34214 0.34469 Eigenvalues --- 0.34526 0.34570 0.34617 0.35037 0.35293 Eigenvalues --- 0.35358 0.35376 0.35420 0.35542 0.35590 Eigenvalues --- 0.35662 0.35869 0.35929 0.36224 0.36756 Eigenvalues --- 0.37218 0.41631 0.41956 0.42216 0.42715 Eigenvalues --- 0.42995 0.43424 0.44890 0.45310 0.45824 Eigenvalues --- 0.46607 0.46706 0.46923 0.47273 0.47531 Eigenvalues --- 0.47879 0.48320 0.48852 0.50669 0.50955 Eigenvalues --- 0.52378 0.53077 0.55081 0.55304 0.60158 Eigenvalues --- 0.62473 0.63417 1.22168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.05977026D-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= 1.32762778D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000453 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.402240D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457134 2.590299 2 9 0 -3.561217 -1.044535 1.720199 3 9 0 -6.948471 -0.992498 -1.519583 4 8 0 -0.807965 0.396974 -1.196145 5 7 0 -2.255495 1.996878 0.865943 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029987 2.790301 -0.216735 8 7 0 -3.936925 3.410368 0.845885 9 7 0 8.793497 0.589432 -1.734731 10 6 0 -1.523646 -0.146204 -0.106728 11 6 0 -0.842413 -1.501574 0.249885 12 6 0 -1.426838 0.829494 1.088576 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411122 -0.971223 15 6 0 0.517002 -1.309901 0.857777 16 6 0 -3.939267 -0.822876 0.435771 17 6 0 -3.439743 -0.164643 -1.786894 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033544 0.123077 20 6 0 -4.766597 -0.363461 -2.154536 21 6 0 -3.398351 2.372219 1.469224 22 6 0 2.417463 -1.094123 2.365327 23 6 0 -5.661037 -0.795930 -1.187257 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067694 3.617780 -0.173477 26 6 0 5.138160 -0.428335 1.262853 27 6 0 4.130928 -0.412512 -0.931875 28 6 0 6.369391 -0.129022 0.707638 29 6 0 5.357836 -0.113185 -1.499509 30 6 0 6.490290 0.031074 -0.682841 31 6 0 7.754766 0.337881 -1.259975 32 1 0 -1.481428 -1.970429 1.006732 33 1 0 -0.386717 1.149850 1.197308 34 1 0 -1.753141 0.369437 2.022094 35 1 0 -0.119315 -1.965828 -1.733875 36 1 0 -1.751781 -2.572786 -1.400849 37 1 0 -0.343381 -3.382358 -0.695410 38 1 0 -1.066910 1.333377 -1.264874 39 1 0 -2.718394 0.168885 -2.525223 40 1 0 -5.976047 -1.367664 0.874757 41 1 0 -5.107013 -0.188739 -3.168407 42 1 0 -3.781567 1.871233 2.347614 43 1 0 3.091539 -1.057683 3.209262 44 1 0 -3.188790 4.403062 -0.906447 45 1 0 5.064399 -0.547712 2.339266 46 1 0 3.252310 -0.524456 -1.557672 47 1 0 7.243064 -0.017197 1.340813 48 1 0 5.449590 0.010677 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261855 6.304050 0.000000 5 N 4.899378 3.418312 6.054017 2.984501 0.000000 6 N 2.573582 5.381995 8.719534 3.123796 4.943791 7 N 5.806095 4.560959 6.340225 2.860175 1.361090 8 N 6.986251 4.555408 5.835245 4.800086 2.196716 9 N 9.349466 12.932338 15.822716 9.618483 11.437861 10 C 3.770001 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503034 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372762 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735804 3.312272 17 C 6.203070 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290643 9.970321 4.343083 5.731330 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763889 3.429828 5.732158 4.209024 1.345715 22 C 1.710461 6.013590 10.140195 5.030988 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678378 11.131057 5.174412 6.774630 25 C 6.932060 5.056358 6.174714 4.065195 2.089829 26 C 4.688126 8.733157 12.415589 6.487234 7.791362 27 C 4.985196 8.161008 11.110124 5.011764 7.058592 28 C 6.063033 10.023993 13.530394 7.444160 8.884435 29 C 6.297778 9.528034 12.337697 6.194304 8.246850 30 C 6.763945 10.390589 13.503634 7.325428 9.096806 31 C 8.182725 11.783208 14.765584 8.563173 10.367118 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170874 3.894380 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901496 2.519171 5.198592 36 H 4.846535 3.917978 5.432954 3.122846 5.125808 37 H 3.965151 4.653498 7.072333 3.840563 5.918630 38 H 5.098158 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636793 2.990637 5.760681 4.855304 2.130734 43 H 2.444027 6.817378 11.098109 6.060509 6.588798 44 H 7.884881 6.059231 6.604786 4.669153 3.130835 45 H 4.405428 8.662063 12.625276 6.919265 7.888376 46 H 4.927606 7.578857 10.211583 4.179183 6.524335 47 H 6.756442 10.859643 14.509746 8.451436 9.721349 48 H 7.127399 10.037101 12.483143 6.418968 8.668485 6 7 8 9 10 6 N 0.000000 7 N 5.281839 0.000000 8 N 7.123630 2.269373 0.000000 9 N 7.620403 11.148810 13.292137 0.000000 10 C 3.259168 2.981869 4.402339 10.470674 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659952 2.431540 3.608372 10.605845 1.545998 13 C 4.680330 3.328749 4.134560 11.885781 1.529509 14 C 2.976474 5.407151 6.876436 10.042555 2.541766 15 C 1.301291 4.945036 6.489880 8.878567 2.539430 16 C 5.548573 4.138376 4.253064 12.993421 2.566595 17 C 5.484095 3.631047 4.467597 12.256570 2.548475 18 C 1.377935 6.116899 7.904877 6.863498 4.428012 19 C 6.872886 5.024723 4.696084 14.280176 3.858790 20 C 6.819274 4.603294 4.892103 13.600015 3.841542 21 C 6.175850 2.211259 1.325280 12.731254 3.512918 22 C 2.318807 6.444812 7.935829 7.765221 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452588 6.937154 8.888705 5.399724 5.566854 25 C 6.593354 1.327941 1.355612 12.340837 4.068920 26 C 3.742588 7.995694 9.862386 4.835582 6.806982 27 C 2.837169 6.980424 9.103027 4.836116 5.720664 28 C 4.878959 8.940161 10.898007 3.515343 7.934956 29 C 4.221679 8.040875 10.213172 3.514651 7.021091 30 C 5.078938 8.968039 11.067224 2.592875 8.036573 31 C 6.469144 10.141208 12.270715 1.169459 9.362331 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110524 2.718628 4.223437 9.653355 2.161684 34 H 4.064621 3.309015 3.924238 11.197934 2.202371 35 H 2.751560 5.345385 7.080451 9.271871 2.816165 36 H 4.023484 5.499294 6.754318 11.014264 2.759547 37 H 3.183877 6.416813 7.837747 10.016879 3.494605 38 H 3.847875 2.036846 4.123855 9.899589 1.933668 39 H 5.242336 3.560175 4.832846 11.546661 2.715847 40 H 7.614629 5.835359 5.195040 15.125445 4.720079 41 H 7.550462 5.201455 5.516994 13.995898 4.713407 42 H 6.478838 3.238610 2.155982 13.283102 3.897698 43 H 3.361847 7.264604 8.657271 7.724532 5.755564 44 H 7.321435 2.102266 2.148444 12.601787 4.909997 45 H 4.100889 8.246563 9.945875 5.638858 7.038923 46 H 2.460553 6.378745 8.540786 5.654808 5.005803 47 H 5.844778 9.813128 11.704072 3.497258 8.886350 48 H 4.853571 8.320121 10.552549 3.495725 7.398329 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463751 5.896515 4.266586 2.218629 19 C 4.456039 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798529 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164983 6.527977 24 C 4.932263 5.639584 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042646 7.130991 5.283541 4.131419 28 C 7.355512 7.864162 9.434608 7.671557 5.972226 29 C 6.590226 7.322474 8.409750 6.556356 5.515669 30 C 7.549008 8.152074 9.487563 7.655858 6.312835 31 C 8.920468 9.489953 10.793054 8.952053 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941146 2.866207 3.708798 6.203544 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752561 8.532904 6.953678 4.842991 46 H 4.581351 5.543485 6.331369 4.472241 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833647 8.699380 6.854886 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127915 6.923520 4.113617 4.742117 22 C 6.648667 7.239595 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128954 7.413985 5.155742 4.760372 26 C 9.123563 9.107739 2.503404 10.489832 10.477927 27 C 8.195542 7.622831 2.482200 9.482271 8.981273 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522872 8.802422 3.759234 10.792267 10.148687 30 C 10.524076 9.993137 4.270644 11.837826 11.359536 31 C 11.873218 11.218164 5.694048 13.171560 12.572853 32 H 2.771975 3.860079 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698077 5.457753 5.719119 34 H 2.952487 4.199793 4.724655 4.237559 5.202143 35 H 4.539353 3.777872 4.083896 5.555850 4.933737 36 H 3.349694 2.966041 5.334029 4.133217 3.812909 37 H 4.556414 4.597008 4.285215 5.520690 5.550462 38 H 3.973922 2.854278 4.934474 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307301 4.621233 7.160111 3.950652 5.121864 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447494 4.658550 8.147608 5.912387 5.173677 45 H 9.206792 9.460041 2.733649 10.582460 10.810952 46 H 7.468711 6.705638 2.674490 8.703319 8.042700 47 H 11.247788 11.132235 4.647639 12.615165 12.512766 48 H 9.894480 8.925784 4.628871 11.104676 10.231614 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026599 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218622 8.240854 0.000000 26 C 8.986529 3.010135 11.079748 1.404559 9.261216 27 C 8.379144 3.777843 9.802796 1.404032 8.284840 28 C 10.111627 4.392845 12.196991 2.426376 10.191833 29 C 9.573997 4.954290 11.044419 2.426678 9.309565 30 C 10.387375 5.210117 12.189877 2.806850 10.221495 31 C 11.661007 6.609104 13.463824 4.230266 11.360627 32 H 4.769390 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776652 6.106608 4.770193 3.893247 34 H 2.650192 4.433256 5.189380 6.035042 4.135253 35 H 6.311146 4.898833 5.690178 4.866033 6.504187 36 H 5.949923 5.809744 4.299432 6.363401 6.446796 37 H 6.865394 4.714487 5.933716 5.295839 7.529689 38 H 3.740334 5.586767 5.064185 5.679998 3.226883 39 H 4.612226 7.203451 3.373450 7.386032 4.188985 40 H 4.580898 8.529222 2.162871 10.014058 5.866171 41 H 5.566475 9.384011 2.144896 9.807552 5.255284 42 H 1.081392 6.871799 4.810559 8.371951 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763711 8.848839 1.081007 45 H 8.994505 2.702872 11.293049 2.164293 9.476083 46 H 7.860287 4.051100 8.925169 2.148091 7.682223 47 H 10.907131 5.049339 13.172447 3.409734 11.037112 48 H 10.010295 5.899638 11.225779 3.410383 9.555893 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789102 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715231 2.451278 2.450737 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746235 5.232926 6.893496 6.470546 7.216637 34 H 6.978748 6.630208 8.243288 7.949881 8.682472 35 H 6.243822 4.595712 7.172040 5.786743 6.984209 36 H 7.691897 6.284345 8.739059 7.523698 8.673371 37 H 6.527506 5.375439 7.590392 6.621023 7.638766 38 H 6.927909 5.493318 7.831219 6.589762 7.690646 39 H 8.742519 7.056203 9.650284 8.145990 9.392190 40 H 11.160580 10.311507 12.408545 11.647650 12.640891 41 H 11.164991 9.507455 12.113428 10.597358 11.862706 42 H 9.275033 8.864430 10.475328 10.112712 10.866503 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868452 8.761774 10.700649 9.684680 10.623035 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542908 3.312228 0.000000 34 H 10.058492 2.565104 1.776635 0.000000 35 H 8.217835 3.060441 4.286116 4.714886 0.000000 36 H 9.943152 2.496472 4.740448 4.513671 1.773203 37 H 8.929664 2.487163 4.911738 4.842336 1.770642 38 H 8.877669 4.030776 2.560993 3.493459 3.464484 39 H 10.550663 4.310622 4.500695 4.652959 3.455205 40 H 14.000042 4.536776 6.138609 4.708167 6.439259 41 H 13.013254 5.809567 6.567533 6.204943 5.485713 42 H 12.184122 4.674074 3.656310 2.544772 6.692807 43 H 6.608129 5.157158 4.584694 5.188156 5.963969 44 H 11.679559 6.869987 4.781296 5.187250 7.118221 45 H 4.580053 6.829907 5.822409 6.886263 6.743325 46 H 4.593948 5.574521 4.861659 6.218385 3.671029 47 H 2.674326 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048688 7.041213 8.551427 5.968596 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997772 4.953095 0.000000 41 H 4.479455 6.245567 4.718337 2.499416 4.300262 42 H 6.157947 6.977201 4.550683 5.269997 4.180372 43 H 6.856123 5.696425 6.559555 8.254945 9.368410 44 H 7.139460 8.291782 3.748841 4.557407 6.651523 45 H 8.034283 6.818252 7.356717 9.205903 11.167298 46 H 5.409360 4.673339 4.710938 6.088200 9.580724 47 H 9.744485 8.545447 8.813020 10.686978 13.296084 48 H 7.740089 6.971239 6.776919 8.169658 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466322 4.165387 9.284467 0.000000 45 H 11.572422 9.170741 2.215658 10.156769 0.000000 46 H 8.519709 8.394403 4.799358 8.135864 4.297713 47 H 13.148646 11.230418 4.669997 11.550430 2.454574 48 H 10.575236 10.625094 6.335721 9.833285 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935826 0.0605729 0.0594234 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 3101.9882846209 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1604 1001. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000325 -0.000004203 -0.000002131 2 9 -0.000000245 -0.000003026 -0.000002168 3 9 0.000000241 0.000002005 -0.000002587 4 8 0.000000130 0.000001880 0.000000700 5 7 -0.000000361 -0.000001500 0.000003084 6 7 -0.000000030 -0.000000261 -0.000001241 7 7 -0.000000111 0.000000095 0.000004466 8 7 -0.000000417 -0.000001671 0.000005174 9 7 0.000000355 0.000003353 0.000002531 10 6 -0.000000028 0.000000024 -0.000000289 11 6 0.000000041 -0.000000492 -0.000002374 12 6 -0.000000261 -0.000001868 0.000001332 13 6 0.000000037 0.000000549 -0.000000937 14 6 0.000000292 0.000001503 -0.000003859 15 6 -0.000000167 -0.000001414 -0.000001824 16 6 0.000000044 -0.000000968 -0.000001840 17 6 0.000000379 0.000002655 -0.000000537 18 6 -0.000000035 -0.000001545 -0.000000790 19 6 0.000000086 -0.000000557 -0.000002311 20 6 0.000000390 0.000003199 -0.000001233 21 6 -0.000000298 -0.000002701 0.000003446 22 6 -0.000000348 -0.000003724 -0.000001181 23 6 0.000000217 0.000001543 -0.000002008 24 6 -0.000000003 -0.000000519 -0.000000112 25 6 -0.000000185 0.000000080 0.000005529 26 6 -0.000000173 -0.000001768 0.000000302 27 6 0.000000219 0.000001747 0.000000210 28 6 -0.000000102 -0.000000777 0.000000896 29 6 0.000000358 0.000002753 0.000000932 30 6 0.000000204 0.000001498 0.000001251 31 6 -0.000000221 0.000002399 0.000002193 32 1 -0.000000029 -0.000001747 -0.000003289 33 1 -0.000000292 -0.000002007 0.000001992 34 1 -0.000000349 -0.000003402 0.000000458 35 1 0.000000393 0.000002775 -0.000003039 36 1 0.000000390 0.000002141 -0.000004286 37 1 0.000000311 0.000001077 -0.000005380 38 1 0.000000127 0.000001948 0.000002158 39 1 0.000000390 0.000003911 0.000000008 40 1 -0.000000079 -0.000001823 -0.000003025 41 1 0.000000511 0.000004812 -0.000000985 42 1 -0.000000489 -0.000004057 0.000002557 43 1 -0.000000474 -0.000005066 -0.000001032 44 1 -0.000000139 0.000001279 0.000006800 45 1 -0.000000359 -0.000003527 0.000000116 46 1 0.000000269 0.000002697 -0.000000145 47 1 -0.000000263 -0.000001779 0.000001341 48 1 0.000000396 0.000004479 0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006800 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000034 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 20 21 65 Trust test= 0.00D+00 RLast= 1.18D-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 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00293 0.00419 0.00549 Eigenvalues --- 0.00732 0.00981 0.01362 0.01429 0.01528 Eigenvalues --- 0.01575 0.01805 0.01915 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02151 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02425 Eigenvalues --- 0.02466 0.02503 0.02859 0.03704 0.04011 Eigenvalues --- 0.04911 0.05009 0.05175 0.05487 0.05629 Eigenvalues --- 0.05679 0.05855 0.06523 0.06815 0.07098 Eigenvalues --- 0.07941 0.08132 0.08423 0.09289 0.12632 Eigenvalues --- 0.14356 0.14639 0.15543 0.15982 0.15999 Eigenvalues --- 0.16001 0.16005 0.16010 0.16016 0.16023 Eigenvalues --- 0.16050 0.16054 0.16132 0.16393 0.17295 Eigenvalues --- 0.17687 0.19371 0.19429 0.20332 0.21869 Eigenvalues --- 0.22467 0.22734 0.23263 0.23782 0.23912 Eigenvalues --- 0.24305 0.24314 0.24835 0.24958 0.24981 Eigenvalues --- 0.25092 0.25712 0.25990 0.26639 0.27005 Eigenvalues --- 0.27771 0.29230 0.29457 0.30476 0.31977 Eigenvalues --- 0.32561 0.32979 0.33806 0.34211 0.34469 Eigenvalues --- 0.34526 0.34570 0.34612 0.35039 0.35286 Eigenvalues --- 0.35358 0.35376 0.35419 0.35543 0.35591 Eigenvalues --- 0.35662 0.35867 0.35929 0.36247 0.36743 Eigenvalues --- 0.37244 0.41607 0.41952 0.42191 0.42651 Eigenvalues --- 0.43140 0.43441 0.44872 0.45323 0.45836 Eigenvalues --- 0.46473 0.46676 0.46928 0.47277 0.47528 Eigenvalues --- 0.47889 0.48325 0.48820 0.50676 0.51075 Eigenvalues --- 0.52352 0.53075 0.55048 0.55308 0.60168 Eigenvalues --- 0.62466 0.63404 1.22032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-6.74874898D-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= 1.32025478D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000451 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 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0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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=-5.360511D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457130 2.590299 2 9 0 -3.561218 -1.044533 1.720198 3 9 0 -6.948469 -0.992500 -1.519586 4 8 0 -0.807966 0.396977 -1.196144 5 7 0 -2.255498 1.996878 0.865947 6 7 0 1.600500 -1.023719 0.196345 7 7 0 -2.029992 2.790303 -0.216730 8 7 0 -3.936931 3.410365 0.845891 9 7 0 8.793500 0.589424 -1.734732 10 6 0 -1.523646 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411119 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822875 0.435769 17 6 0 -3.439742 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033544 0.123075 20 6 0 -4.766595 -0.363461 -2.154538 21 6 0 -3.398355 2.372216 1.469227 22 6 0 2.417463 -1.094120 2.365326 23 6 0 -5.661035 -0.795931 -1.187259 24 6 0 3.997933 -0.576518 0.456188 25 6 0 -3.067699 3.617780 -0.173472 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130931 -0.412519 -0.931876 28 6 0 6.369392 -0.129019 0.707638 29 6 0 5.357839 -0.113194 -1.499510 30 6 0 6.490292 0.031069 -0.682842 31 6 0 7.754768 0.337875 -1.259976 32 1 0 -1.481427 -1.970428 1.006731 33 1 0 -0.386718 1.149852 1.197310 34 1 0 -1.753141 0.369437 2.022096 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751780 -2.572784 -1.400851 37 1 0 -0.343380 -3.382355 -0.695412 38 1 0 -1.066912 1.333381 -1.264873 39 1 0 -2.718393 0.168887 -2.525224 40 1 0 -5.976046 -1.367665 0.874754 41 1 0 -5.107011 -0.188740 -3.168409 42 1 0 -3.781569 1.871228 2.347616 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188797 4.403062 -0.906440 45 1 0 5.064398 -0.547701 2.339266 46 1 0 3.252313 -0.524467 -1.557674 47 1 0 7.243063 -0.017190 1.340813 48 1 0 5.449594 0.010662 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418308 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123797 4.943793 7 N 5.806093 4.560955 6.340224 2.860176 1.361090 8 N 6.986249 4.555403 5.835243 4.800086 2.196716 9 N 9.349465 12.932340 15.822716 9.618485 11.437868 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372644 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118121 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312270 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290645 9.970321 4.343083 5.731333 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763887 3.429823 5.732157 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774634 25 C 6.932058 5.056354 6.174712 4.065196 2.089829 26 C 4.688126 8.733158 12.415589 6.487234 7.791363 27 C 4.985196 8.161011 11.110125 5.011768 7.058600 28 C 6.063033 10.023994 13.530393 7.444160 8.884437 29 C 6.297778 9.528037 12.337698 6.194308 8.246859 30 C 6.763945 10.390590 13.503634 7.325431 9.096812 31 C 8.182724 11.783209 14.765584 8.563175 10.367124 32 H 2.792925 2.385758 6.101407 3.303152 4.044566 33 H 3.170874 3.894379 7.418071 2.544188 2.078363 34 H 3.159271 2.315080 6.433492 3.354278 2.058545 35 H 4.442130 4.962469 6.901494 2.519171 5.198592 36 H 4.846536 3.917979 5.432952 3.122847 5.125808 37 H 3.965152 4.653500 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528509 39 H 6.396867 4.495147 4.500408 2.338420 3.880188 40 H 6.952789 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402228 42 H 5.636790 2.990631 5.760681 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059226 6.604784 4.669155 3.130835 45 H 4.405428 8.662063 12.625275 6.919263 7.888374 46 H 4.927606 7.578860 10.211585 4.179190 6.524347 47 H 6.756441 10.859643 14.509745 8.451435 9.721350 48 H 7.127399 10.037104 12.483144 6.418974 8.668497 6 7 8 9 10 6 N 0.000000 7 N 5.281843 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148819 13.292147 0.000000 10 C 3.259169 2.981869 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545998 13 C 4.680331 3.328748 4.134559 11.885783 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138374 4.253061 12.993422 2.566595 17 C 5.484094 3.631048 4.467598 12.256571 2.548474 18 C 1.377935 6.116902 7.904880 6.863498 4.428013 19 C 6.872886 5.024720 4.696080 14.280176 3.858789 20 C 6.819274 4.603295 4.892104 13.600015 3.841542 21 C 6.175852 2.211259 1.325280 12.731262 3.512918 22 C 2.318807 6.444813 7.935830 7.765220 4.747836 23 C 7.395684 5.194947 4.979876 14.531088 4.325238 24 C 2.452589 6.937159 8.888710 5.399724 5.566856 25 C 6.593357 1.327941 1.355612 12.340848 4.068920 26 C 3.742588 7.995696 9.862388 4.835581 6.806982 27 C 2.837170 6.980435 9.103037 4.836116 5.720668 28 C 4.878959 8.940164 10.898010 3.515342 7.934957 29 C 4.221679 8.040887 10.213183 3.514650 7.021095 30 C 5.078938 8.968047 11.067232 2.592875 8.036575 31 C 6.469144 10.141217 12.270724 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110527 2.718627 4.223437 9.653360 2.161684 34 H 4.064622 3.309015 3.924237 11.197937 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499294 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016875 3.494605 38 H 3.847878 2.036847 4.123856 9.899594 1.933668 39 H 5.242335 3.560177 4.832849 11.546662 2.715847 40 H 7.614630 5.835356 5.195036 15.125446 4.720079 41 H 7.550461 5.201456 5.516996 13.995898 4.713406 42 H 6.478839 3.238610 2.155982 13.283108 3.897697 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321438 2.102266 2.148445 12.601800 4.909997 45 H 4.100890 8.246560 9.945872 5.638858 7.038922 46 H 2.460554 6.378759 8.540799 5.654808 5.005809 47 H 5.844778 9.813129 11.704074 3.497258 8.886350 48 H 4.853571 8.320136 10.552564 3.495725 7.398333 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652641 6.155175 21 C 4.798528 2.532145 3.406080 5.983122 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639586 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042652 7.130993 5.283538 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322480 8.409752 6.556354 5.515669 30 C 7.549008 8.152078 9.487564 7.655857 6.312835 31 C 8.920468 9.489957 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692710 3.768526 3.741838 39 H 3.743121 3.894108 2.131559 3.592659 4.909101 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752559 8.532903 6.953679 4.842992 46 H 4.581351 5.543494 6.331372 4.472237 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060264 7.833655 8.699383 6.854882 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127916 6.923522 4.113615 4.742118 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287157 9.147580 25 C 4.566204 4.128954 7.413988 5.155739 4.760373 26 C 9.123563 9.107737 2.503404 10.489832 10.477926 27 C 8.195544 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522874 8.802423 3.759234 10.792269 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724656 4.237561 5.202145 35 H 4.539353 3.777870 4.083896 5.555849 4.933734 36 H 3.349694 2.966039 5.334029 4.133216 3.812907 37 H 4.556414 4.597006 4.285214 5.520690 5.550460 38 H 3.973921 2.854277 4.934476 5.021096 4.166345 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307298 4.621233 7.160112 3.950650 5.121865 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447491 4.658551 8.147612 5.912383 5.173677 45 H 9.206791 9.460039 2.733649 10.582459 10.810951 46 H 7.468714 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894483 8.925786 4.628871 11.104678 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026603 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218620 8.240859 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261218 27 C 8.379152 3.777843 9.802797 1.404032 8.284852 28 C 10.111630 4.392845 12.196991 2.426376 10.191837 29 C 9.574006 4.954290 11.044420 2.426678 9.309578 30 C 10.387382 5.210117 12.189878 2.806850 10.221504 31 C 11.661014 6.609103 13.463825 4.230265 11.360637 32 H 4.769388 4.220787 4.864376 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650191 4.433255 5.189381 6.035043 4.135252 35 H 6.311146 4.898834 5.690176 4.866033 6.504188 36 H 5.949922 5.809744 4.299430 6.363400 6.446796 37 H 6.865393 4.714487 5.933714 5.295837 7.529689 38 H 3.740335 5.586768 5.064184 5.680001 3.226885 39 H 4.612228 7.203449 3.373450 7.386032 4.188987 40 H 4.580895 8.529222 2.162871 10.014059 5.866167 41 H 5.566477 9.384010 2.144896 9.807551 5.255286 42 H 1.081392 6.871798 4.810559 8.371954 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506094 5.763710 8.848845 1.081007 45 H 8.994502 2.702872 11.293048 2.164293 9.476080 46 H 7.860298 4.051100 8.925171 2.148091 7.682238 47 H 10.907132 5.049339 13.172446 3.409734 11.037114 48 H 10.010307 5.899637 11.225781 3.410383 9.555909 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517055 8.391004 33 H 5.746236 5.232933 6.893498 6.470553 7.216641 34 H 6.978747 6.630212 8.243288 7.949885 8.682475 35 H 6.243822 4.595710 7.172040 5.786741 6.984208 36 H 7.691897 6.284343 8.739059 7.523696 8.673370 37 H 6.527506 5.375434 7.590391 6.621018 7.638762 38 H 6.927910 5.493325 7.831221 6.589769 7.690651 39 H 8.742517 7.056204 9.650283 8.145991 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507456 12.113427 10.597358 11.862706 42 H 9.275034 8.864437 10.475330 10.112720 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868455 8.761786 10.700654 9.684694 10.623045 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487163 4.911738 4.842336 1.770642 38 H 8.877674 4.030776 2.560994 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652961 3.455202 40 H 14.000043 4.536777 6.138609 4.708168 6.439259 41 H 13.013254 5.809566 6.567533 6.204945 5.485710 42 H 12.184128 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584695 5.188155 5.963969 44 H 11.679570 6.869986 4.781295 5.187250 7.118222 45 H 4.580052 6.829907 5.822407 6.886260 6.743326 46 H 4.593947 5.574520 4.861669 6.218391 3.671026 47 H 2.674325 8.946702 7.719854 9.030245 8.213130 48 H 2.673213 8.048687 7.041222 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804784 0.000000 39 H 3.116939 4.647603 2.381579 0.000000 40 H 4.947233 6.184766 5.997770 4.953095 0.000000 41 H 4.479453 6.245564 4.718336 2.499416 4.300262 42 H 6.157945 6.977199 4.550684 5.269998 4.180368 43 H 6.856123 5.696425 6.559556 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557410 6.651519 45 H 8.034284 6.818255 7.356715 9.205900 11.167298 46 H 5.409357 4.673331 4.710948 6.088203 9.580726 47 H 9.744485 8.545447 8.813020 10.686977 13.296084 48 H 7.740086 6.971232 6.776929 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423337 7.520676 0.000000 44 H 5.466323 4.165387 9.284468 0.000000 45 H 11.572420 9.170738 2.215659 10.156767 0.000000 46 H 8.519711 8.394412 4.799358 8.135881 4.297713 47 H 13.148644 11.230419 4.669997 11.550433 2.454574 48 H 10.575238 10.625104 6.335721 9.833303 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935828 0.0605729 0.0594234 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 3101.9882940234 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1433 724. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1627 1463. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.39D-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 -0.000000337 -0.000004184 -0.000002143 2 9 -0.000000256 -0.000003039 -0.000002194 3 9 0.000000209 0.000002004 -0.000002599 4 8 0.000000177 0.000001908 0.000000697 5 7 -0.000000474 -0.000001555 0.000003176 6 7 -0.000000074 -0.000000274 -0.000001274 7 7 -0.000000080 0.000000109 0.000004458 8 7 -0.000000394 -0.000001733 0.000005189 9 7 0.000000256 0.000003329 0.000002576 10 6 -0.000000069 0.000000020 -0.000000289 11 6 0.000000081 -0.000000468 -0.000002367 12 6 -0.000000243 -0.000001856 0.000001302 13 6 -0.000000043 0.000000541 -0.000000950 14 6 0.000000289 0.000001500 -0.000003865 15 6 -0.000000128 -0.000001423 -0.000001813 16 6 0.000000081 -0.000000952 -0.000001830 17 6 0.000000415 0.000002655 -0.000000491 18 6 -0.000000018 -0.000001521 -0.000000742 19 6 0.000000095 -0.000000560 -0.000002292 20 6 0.000000382 0.000003202 -0.000001273 21 6 -0.000000193 -0.000002713 0.000003430 22 6 -0.000000363 -0.000003755 -0.000001174 23 6 0.000000240 0.000001538 -0.000001992 24 6 -0.000000022 -0.000000524 -0.000000108 25 6 -0.000000213 0.000000183 0.000005442 26 6 -0.000000184 -0.000001766 0.000000337 27 6 0.000000163 0.000001732 0.000000156 28 6 -0.000000141 -0.000000792 0.000000980 29 6 0.000000288 0.000002732 0.000000922 30 6 0.000000157 0.000001492 0.000001267 31 6 0.000000090 0.000002474 0.000002051 32 1 -0.000000033 -0.000001753 -0.000003282 33 1 -0.000000295 -0.000002011 0.000001989 34 1 -0.000000343 -0.000003415 0.000000461 35 1 0.000000390 0.000002774 -0.000003031 36 1 0.000000396 0.000002137 -0.000004287 37 1 0.000000312 0.000001076 -0.000005381 38 1 0.000000141 0.000001935 0.000002176 39 1 0.000000371 0.000003905 0.000000003 40 1 -0.000000084 -0.000001824 -0.000003027 41 1 0.000000500 0.000004811 -0.000000983 42 1 -0.000000504 -0.000004034 0.000002562 43 1 -0.000000455 -0.000005062 -0.000001032 44 1 -0.000000141 0.000001273 0.000006805 45 1 -0.000000370 -0.000003536 0.000000133 46 1 0.000000263 0.000002704 -0.000000139 47 1 -0.000000233 -0.000001775 0.000001354 48 1 0.000000398 0.000004490 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006805 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000028 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 20 21 66 Trust test= 0.00D+00 RLast= 1.20D-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 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00291 0.00418 0.00550 Eigenvalues --- 0.00732 0.00981 0.01358 0.01428 0.01529 Eigenvalues --- 0.01576 0.01805 0.01915 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02151 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02423 Eigenvalues --- 0.02466 0.02506 0.02863 0.03709 0.04010 Eigenvalues --- 0.04913 0.05013 0.05177 0.05488 0.05628 Eigenvalues --- 0.05679 0.05853 0.06535 0.06811 0.07095 Eigenvalues --- 0.07930 0.08130 0.08428 0.09289 0.12631 Eigenvalues --- 0.14365 0.14608 0.15563 0.15981 0.15998 Eigenvalues --- 0.16001 0.16007 0.16011 0.16017 0.16023 Eigenvalues --- 0.16051 0.16057 0.16141 0.16385 0.17305 Eigenvalues --- 0.17706 0.19356 0.19419 0.20336 0.21876 Eigenvalues --- 0.22461 0.22745 0.23266 0.23780 0.23927 Eigenvalues --- 0.24306 0.24313 0.24828 0.24961 0.24979 Eigenvalues --- 0.25089 0.25715 0.25995 0.26646 0.26981 Eigenvalues --- 0.27765 0.29225 0.29480 0.30492 0.31925 Eigenvalues --- 0.32537 0.32975 0.33832 0.34214 0.34466 Eigenvalues --- 0.34525 0.34570 0.34616 0.35036 0.35300 Eigenvalues --- 0.35357 0.35377 0.35421 0.35543 0.35591 Eigenvalues --- 0.35662 0.35891 0.35929 0.36226 0.36745 Eigenvalues --- 0.37314 0.41644 0.41945 0.42215 0.42726 Eigenvalues --- 0.43171 0.43413 0.44879 0.45324 0.45583 Eigenvalues --- 0.46306 0.46674 0.46917 0.47275 0.47540 Eigenvalues --- 0.47933 0.48262 0.48827 0.50744 0.51055 Eigenvalues --- 0.52301 0.53066 0.54985 0.55316 0.60157 Eigenvalues --- 0.62484 0.63409 1.22097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.90767513D-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= 1.32392831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000161 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 -0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 0.00000 0.00000 0.00000 0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A83 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A84 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D2 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 -0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 -0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 -0.00000 0.00000 0.00000 0.00000 -1.03730 D11 1.04811 -0.00000 0.00000 0.00000 0.00000 1.04811 D12 3.10288 -0.00000 0.00000 0.00000 0.00000 3.10288 D13 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 D14 -2.28233 0.00000 0.00000 0.00000 0.00000 -2.28233 D15 -0.22756 0.00000 0.00000 0.00000 0.00000 -0.22756 D16 -0.02274 0.00000 0.00000 0.00000 0.00000 -0.02274 D17 3.12887 0.00000 0.00000 0.00000 0.00000 3.12887 D18 -2.99062 0.00000 0.00000 -0.00000 -0.00000 -2.99062 D19 0.16100 0.00000 0.00000 -0.00000 -0.00000 0.16100 D20 -0.00703 0.00000 0.00000 0.00000 0.00000 -0.00703 D21 3.13011 0.00000 0.00000 0.00000 0.00000 3.13011 D22 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D23 3.13953 -0.00000 0.00000 0.00000 0.00000 3.13953 D24 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D25 3.12832 0.00000 0.00000 0.00000 0.00000 3.12832 D26 0.01830 -0.00000 0.00000 -0.00000 -0.00000 0.01830 D27 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D30 -0.94972 -0.00000 0.00000 0.00000 0.00000 -0.94972 D31 1.21961 -0.00000 0.00000 0.00000 0.00000 1.21961 D32 -3.01817 -0.00000 0.00000 0.00000 0.00000 -3.01817 D33 -3.00912 0.00000 0.00000 0.00000 0.00000 -3.00912 D34 -0.83979 0.00000 0.00000 0.00000 0.00000 -0.83979 D35 1.20561 0.00000 0.00000 0.00000 0.00000 1.20561 D36 1.14681 0.00000 0.00000 0.00000 0.00000 1.14681 D37 -2.96705 -0.00000 0.00000 0.00000 0.00000 -2.96705 D38 -0.92165 -0.00000 0.00000 0.00000 0.00000 -0.92165 D39 1.28156 0.00000 0.00000 -0.00000 -0.00000 1.28156 D40 -0.80507 0.00000 0.00000 -0.00000 -0.00000 -0.80507 D41 -2.90662 0.00000 0.00000 0.00000 0.00000 -2.90662 D42 -2.96334 -0.00000 0.00000 -0.00000 -0.00000 -2.96334 D43 1.23322 -0.00000 0.00000 -0.00000 -0.00000 1.23322 D44 -0.86833 0.00000 0.00000 -0.00000 -0.00000 -0.86833 D45 -0.84411 -0.00000 0.00000 -0.00000 -0.00000 -0.84411 D46 -2.93074 -0.00000 0.00000 -0.00000 -0.00000 -2.93074 D47 1.25090 -0.00000 0.00000 -0.00000 -0.00000 1.25090 D48 -3.05468 -0.00000 0.00000 -0.00000 -0.00000 -3.05468 D49 0.07600 -0.00000 0.00000 -0.00000 -0.00000 0.07600 D50 1.17417 -0.00000 0.00000 -0.00000 -0.00000 1.17417 D51 -1.97833 -0.00000 0.00000 -0.00000 -0.00000 -1.97833 D52 -0.94943 -0.00000 0.00000 -0.00000 -0.00000 -0.94943 D53 2.18125 -0.00000 0.00000 -0.00000 -0.00000 2.18125 D54 1.11721 0.00000 0.00000 -0.00000 -0.00000 1.11721 D55 -0.98144 0.00000 0.00000 -0.00000 -0.00000 -0.98144 D56 -3.07450 0.00000 0.00000 -0.00000 -0.00000 -3.07450 D57 -1.06793 -0.00000 0.00000 -0.00000 -0.00000 -1.06793 D58 3.11661 -0.00000 0.00000 -0.00000 -0.00000 3.11661 D59 1.02355 -0.00000 0.00000 -0.00000 -0.00000 1.02355 D60 -3.13215 0.00000 0.00000 -0.00000 -0.00000 -3.13215 D61 1.05239 0.00000 0.00000 -0.00000 -0.00000 1.05239 D62 -1.04067 0.00000 0.00000 -0.00000 -0.00000 -1.04067 D63 1.78049 -0.00000 0.00000 0.00000 0.00000 1.78049 D64 -1.35635 -0.00000 0.00000 0.00000 0.00000 -1.35635 D65 -2.32870 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00492 D85 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D86 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 D87 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D88 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13589 0.00000 0.00000 0.00000 0.00000 3.13589 D90 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D91 -0.01012 0.00000 0.00000 0.00000 0.00000 -0.01012 D92 3.13108 -0.00000 0.00000 0.00000 0.00000 3.13108 D93 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D94 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D98 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D102 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-3.274619D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044534 1.720198 3 9 0 -6.948470 -0.992501 -1.519585 4 8 0 -0.807966 0.396976 -1.196145 5 7 0 -2.255498 1.996878 0.865945 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029991 2.790302 -0.216732 8 7 0 -3.936928 3.410367 0.845890 9 7 0 8.793499 0.589425 -1.734732 10 6 0 -1.523647 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939266 -0.822876 0.435770 17 6 0 -3.439742 -0.164643 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363462 -2.154537 21 6 0 -3.398353 2.372217 1.469227 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795932 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067698 3.617780 -0.173474 26 6 0 5.138160 -0.428331 1.262853 27 6 0 4.130930 -0.412517 -0.931876 28 6 0 6.369392 -0.129021 0.707638 29 6 0 5.357838 -0.113191 -1.499509 30 6 0 6.490292 0.031070 -0.682841 31 6 0 7.754767 0.337876 -1.259975 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149852 1.197309 34 1 0 -1.753141 0.369437 2.022095 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751780 -2.572785 -1.400850 37 1 0 -0.343380 -3.382355 -0.695412 38 1 0 -1.066912 1.333380 -1.264873 39 1 0 -2.718394 0.168886 -2.525224 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107012 -0.188740 -3.168408 42 1 0 -3.781567 1.871231 2.347617 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188796 4.403063 -0.906442 45 1 0 5.064399 -0.547705 2.339266 46 1 0 3.252312 -0.524462 -1.557673 47 1 0 7.243063 -0.017193 1.340813 48 1 0 5.449593 0.010667 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418309 6.054018 2.984501 0.000000 6 N 2.573581 5.381996 8.719534 3.123797 4.943792 7 N 5.806093 4.560956 6.340225 2.860175 1.361090 8 N 6.986249 4.555405 5.835246 4.800087 2.196716 9 N 9.349465 12.932339 15.822717 9.618485 11.437866 10 C 3.770000 2.880339 5.669311 1.412115 2.464649 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372644 2.406247 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290644 9.970322 4.343084 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143372 4.582591 21 C 5.763887 3.429826 5.732160 4.209025 1.345714 22 C 1.710460 6.013590 10.140195 5.030988 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859334 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932059 5.056355 6.174715 4.065197 2.089829 26 C 4.688126 8.733157 12.415589 6.487235 7.791364 27 C 4.985196 8.161009 11.110125 5.011767 7.058598 28 C 6.063033 10.023993 13.530394 7.444160 8.884437 29 C 6.297778 9.528036 12.337699 6.194307 8.246857 30 C 6.763945 10.390589 13.503634 7.325430 9.096811 31 C 8.182724 11.783208 14.765584 8.563175 10.367123 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170874 3.894379 7.418071 2.544187 2.078363 34 H 3.159271 2.315080 6.433492 3.354278 2.058545 35 H 4.442130 4.962468 6.901495 2.519171 5.198592 36 H 4.846535 3.917978 5.432953 3.122846 5.125808 37 H 3.965151 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329876 0.973975 2.528509 39 H 6.396867 4.495147 4.500408 2.338421 3.880188 40 H 6.952787 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765993 5.402228 42 H 5.636790 2.990635 5.760684 4.855304 2.130734 43 H 2.444027 6.817378 11.098109 6.060509 6.588798 44 H 7.884881 6.059228 6.604786 4.669155 3.130835 45 H 4.405428 8.662063 12.625276 6.919264 7.888375 46 H 4.927606 7.578858 10.211585 4.179188 6.524343 47 H 6.756441 10.859643 14.509746 8.451436 9.721350 48 H 7.127399 10.037102 12.483145 6.418972 8.668494 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148817 13.292145 0.000000 10 C 3.259168 2.981869 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328748 4.134560 11.885783 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138375 4.253064 12.993421 2.566595 17 C 5.484094 3.631048 4.467599 12.256571 2.548474 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024721 4.696083 14.280176 3.858789 20 C 6.819274 4.603295 4.892106 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444813 7.935829 7.765220 4.747836 23 C 7.395684 5.194948 4.979878 14.531088 4.325238 24 C 2.452589 6.937158 8.888708 5.399724 5.566856 25 C 6.593356 1.327941 1.355612 12.340845 4.068920 26 C 3.742588 7.995696 9.862388 4.835581 6.806983 27 C 2.837170 6.980432 9.103034 4.836116 5.720667 28 C 4.878959 8.940164 10.898009 3.515342 7.934957 29 C 4.221680 8.040884 10.213180 3.514650 7.021094 30 C 5.078939 8.968045 11.067230 2.592875 8.036575 31 C 6.469144 10.141215 12.270722 1.169459 9.362333 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653358 2.161683 34 H 4.064621 3.309015 3.924237 11.197935 2.202371 35 H 2.751560 5.345386 7.080452 9.271869 2.816165 36 H 4.023484 5.499294 6.754318 11.014262 2.759547 37 H 3.183875 6.416813 7.837747 10.016875 3.494605 38 H 3.847877 2.036847 4.123857 9.899593 1.933668 39 H 5.242336 3.560176 4.832849 11.546663 2.715847 40 H 7.614629 5.835357 5.195039 15.125445 4.720079 41 H 7.550461 5.201456 5.516997 13.995899 4.713407 42 H 6.478838 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264604 8.657270 7.724531 5.755565 44 H 7.321437 2.102267 2.148445 12.601797 4.909997 45 H 4.100890 8.246562 9.945873 5.638858 7.038923 46 H 2.460554 6.378755 8.540795 5.654808 5.005807 47 H 5.844778 9.813130 11.704073 3.497258 8.886351 48 H 4.853571 8.320132 10.552560 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502622 17 C 3.561175 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532144 3.406081 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180257 26 C 6.159967 6.686681 8.310123 6.611292 4.721901 27 C 5.226541 6.042650 7.130993 5.283539 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322478 8.409752 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312836 31 C 8.920467 9.489956 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894108 2.131559 3.592660 4.909102 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941145 2.866207 3.708799 6.203543 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752560 8.532904 6.953678 4.842992 46 H 4.581351 5.543491 6.331371 4.472239 3.732724 47 H 8.292673 8.714798 10.397280 8.667362 6.866172 48 H 7.060263 7.833652 8.699383 6.854883 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127917 6.923521 4.113618 4.742120 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566206 4.128955 7.413987 5.155741 4.760374 26 C 9.123563 9.107738 2.503404 10.489831 10.477927 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522873 8.802424 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724655 4.237561 5.202145 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966040 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412889 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307301 4.621235 7.160111 3.950653 5.121867 43 H 7.561721 8.271441 2.221415 8.914803 9.539527 44 H 5.447492 4.658552 8.147611 5.912386 5.173679 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468713 6.705640 2.674490 8.703320 8.042702 47 H 11.247788 11.132234 4.647639 12.615165 12.512766 48 H 9.894482 8.925786 4.628871 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713154 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218622 8.240858 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261218 27 C 8.379149 3.777843 9.802797 1.404032 8.284848 28 C 10.111629 4.392845 12.196991 2.426376 10.191837 29 C 9.574003 4.954290 11.044420 2.426678 9.309575 30 C 10.387380 5.210117 12.189878 2.806850 10.221502 31 C 11.661011 6.609103 13.463825 4.230265 11.360634 32 H 4.769389 4.220787 4.864376 5.680622 5.927664 33 H 3.261604 3.776653 6.106608 4.770196 3.893246 34 H 2.650191 4.433255 5.189381 6.035042 4.135253 35 H 6.311146 4.898834 5.690177 4.866033 6.504188 36 H 5.949924 5.809744 4.299431 6.363401 6.446797 37 H 6.865394 4.714487 5.933715 5.295837 7.529690 38 H 3.740335 5.586768 5.064185 5.680000 3.226885 39 H 4.612228 7.203450 3.373450 7.386033 4.188987 40 H 4.580898 8.529222 2.162871 10.014058 5.866170 41 H 5.566478 9.384011 2.144896 9.807552 5.255286 42 H 1.081392 6.871797 4.810561 8.371953 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506094 5.763711 8.848844 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476082 46 H 7.860294 4.051100 8.925171 2.148091 7.682233 47 H 10.907132 5.049339 13.172447 3.409733 11.037115 48 H 10.010303 5.899637 11.225781 3.410383 9.555905 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746236 5.232931 6.893498 6.470551 7.216640 34 H 6.978747 6.630210 8.243288 7.949883 8.682474 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527506 5.375435 7.590391 6.621019 7.638763 38 H 6.927910 5.493323 7.831221 6.589767 7.690650 39 H 8.742518 7.056205 9.650285 8.145992 9.392191 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164991 9.507456 12.113428 10.597359 11.862707 42 H 9.275033 8.864434 10.475328 10.112717 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868455 8.761783 10.700653 9.684691 10.623043 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487163 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310621 4.500695 4.652960 3.455203 40 H 14.000042 4.536776 6.138609 4.708168 6.439258 41 H 13.013255 5.809566 6.567533 6.204944 5.485712 42 H 12.184125 4.674073 3.656309 2.544772 6.692807 43 H 6.608128 5.157157 4.584695 5.188155 5.963969 44 H 11.679568 6.869987 4.781296 5.187250 7.118222 45 H 4.580052 6.829907 5.822408 6.886261 6.743325 46 H 4.593947 5.574520 4.861666 6.218388 3.671027 47 H 2.674325 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048687 7.041219 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157947 6.977200 4.550684 5.269999 4.180372 43 H 6.856123 5.696425 6.559556 8.254945 9.368410 44 H 7.139461 8.291783 3.748842 4.557410 6.651521 45 H 8.034284 6.818253 7.356716 9.205902 11.167298 46 H 5.409358 4.673334 4.710945 6.088203 9.580725 47 H 9.744485 8.545446 8.813021 10.686978 13.296084 48 H 7.740087 6.971234 6.776926 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035463 0.000000 43 H 10.423338 7.520675 0.000000 44 H 5.466324 4.165387 9.284468 0.000000 45 H 11.572421 9.170738 2.215658 10.156768 0.000000 46 H 8.519711 8.394409 4.799359 8.135876 4.297713 47 H 13.148645 11.230418 4.669997 11.550433 2.454574 48 H 10.575238 10.625100 6.335721 9.833298 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882670922 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3244 562. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2334 2252. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000345 -0.000004202 -0.000002100 2 9 -0.000000233 -0.000003044 -0.000002110 3 9 0.000000293 0.000002012 -0.000002571 4 8 0.000000132 0.000001875 0.000000689 5 7 -0.000000241 -0.000001563 0.000003005 6 7 -0.000000024 -0.000000253 -0.000001261 7 7 -0.000000164 0.000000150 0.000004451 8 7 -0.000000410 -0.000001574 0.000005062 9 7 0.000000227 0.000003328 0.000002594 10 6 0.000000015 0.000000051 -0.000000290 11 6 0.000000054 -0.000000480 -0.000002378 12 6 -0.000000265 -0.000001864 0.000001306 13 6 0.000000092 0.000000576 -0.000000972 14 6 0.000000293 0.000001494 -0.000003868 15 6 -0.000000054 -0.000001403 -0.000001813 16 6 -0.000000013 -0.000000981 -0.000001779 17 6 0.000000315 0.000002661 -0.000000619 18 6 -0.000000124 -0.000001559 -0.000000805 19 6 0.000000040 -0.000000560 -0.000002344 20 6 0.000000371 0.000003184 -0.000001200 21 6 -0.000000329 -0.000002687 0.000003468 22 6 -0.000000356 -0.000003735 -0.000001171 23 6 0.000000243 0.000001559 -0.000002055 24 6 -0.000000057 -0.000000533 -0.000000110 25 6 -0.000000194 0.000000054 0.000005574 26 6 -0.000000137 -0.000001769 0.000000361 27 6 0.000000173 0.000001747 0.000000128 28 6 -0.000000114 -0.000000795 0.000000995 29 6 0.000000264 0.000002741 0.000000902 30 6 0.000000133 0.000001482 0.000001287 31 6 0.000000142 0.000002481 0.000002021 32 1 -0.000000052 -0.000001762 -0.000003274 33 1 -0.000000282 -0.000002014 0.000001988 34 1 -0.000000360 -0.000003425 0.000000498 35 1 0.000000396 0.000002782 -0.000003033 36 1 0.000000378 0.000002138 -0.000004291 37 1 0.000000310 0.000001079 -0.000005377 38 1 0.000000120 0.000001947 0.000002174 39 1 0.000000389 0.000003913 0.000000010 40 1 -0.000000079 -0.000001823 -0.000003026 41 1 0.000000519 0.000004808 -0.000000957 42 1 -0.000000534 -0.000004091 0.000002632 43 1 -0.000000463 -0.000005062 -0.000001026 44 1 -0.000000133 0.000001239 0.000006838 45 1 -0.000000369 -0.000003525 0.000000128 46 1 0.000000271 0.000002695 -0.000000128 47 1 -0.000000243 -0.000001770 0.000001344 48 1 0.000000404 0.000004482 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006838 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000012 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 20 21 67 Trust test= 0.00D+00 RLast= 5.31D-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 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00233 0.00293 0.00420 0.00549 Eigenvalues --- 0.00732 0.00980 0.01357 0.01428 0.01528 Eigenvalues --- 0.01576 0.01805 0.01915 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02128 0.02151 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02424 Eigenvalues --- 0.02467 0.02505 0.02861 0.03715 0.04011 Eigenvalues --- 0.04913 0.05010 0.05176 0.05489 0.05628 Eigenvalues --- 0.05679 0.05854 0.06528 0.06813 0.07096 Eigenvalues --- 0.07946 0.08131 0.08424 0.09291 0.12638 Eigenvalues --- 0.14355 0.14623 0.15581 0.15974 0.15998 Eigenvalues --- 0.16001 0.16006 0.16012 0.16017 0.16022 Eigenvalues --- 0.16052 0.16062 0.16147 0.16387 0.17314 Eigenvalues --- 0.17707 0.19387 0.19416 0.20378 0.21872 Eigenvalues --- 0.22463 0.22733 0.23264 0.23782 0.23947 Eigenvalues --- 0.24297 0.24318 0.24817 0.24960 0.24977 Eigenvalues --- 0.25090 0.25719 0.25998 0.26649 0.26943 Eigenvalues --- 0.27765 0.29234 0.29471 0.30473 0.31915 Eigenvalues --- 0.32492 0.32983 0.33868 0.34218 0.34465 Eigenvalues --- 0.34524 0.34571 0.34618 0.35039 0.35303 Eigenvalues --- 0.35353 0.35377 0.35420 0.35543 0.35591 Eigenvalues --- 0.35662 0.35899 0.35929 0.36214 0.36751 Eigenvalues --- 0.37304 0.41657 0.41947 0.42225 0.42739 Eigenvalues --- 0.43213 0.43494 0.44858 0.45297 0.45487 Eigenvalues --- 0.46292 0.46677 0.46908 0.47283 0.47553 Eigenvalues --- 0.47950 0.48237 0.48848 0.50759 0.50971 Eigenvalues --- 0.52299 0.53068 0.54957 0.55320 0.60174 Eigenvalues --- 0.62466 0.63392 1.22143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.16595806D-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= 1.31639849D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000434 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 -0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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=-2.059780D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457129 2.590299 2 9 0 -3.561219 -1.044534 1.720197 3 9 0 -6.948468 -0.992501 -1.519589 4 8 0 -0.807966 0.396979 -1.196142 5 7 0 -2.255499 1.996877 0.865949 6 7 0 1.600500 -1.023719 0.196345 7 7 0 -2.029993 2.790303 -0.216727 8 7 0 -3.936931 3.410365 0.845894 9 7 0 8.793500 0.589421 -1.734734 10 6 0 -1.523647 -0.146201 -0.106727 11 6 0 -0.842412 -1.501571 0.249884 12 6 0 -1.426839 0.829495 1.088579 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411118 -0.971224 15 6 0 0.517002 -1.309898 0.857777 16 6 0 -3.939267 -0.822875 0.435768 17 6 0 -3.439741 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271988 -1.033545 0.123074 20 6 0 -4.766594 -0.363461 -2.154539 21 6 0 -3.398356 2.372215 1.469230 22 6 0 2.417463 -1.094120 2.365326 23 6 0 -5.661035 -0.795931 -1.187261 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067700 3.617781 -0.173469 26 6 0 5.138159 -0.428325 1.262852 27 6 0 4.130932 -0.412524 -0.931877 28 6 0 6.369391 -0.129015 0.707637 29 6 0 5.357840 -0.113200 -1.499511 30 6 0 6.490292 0.031068 -0.682843 31 6 0 7.754768 0.337872 -1.259977 32 1 0 -1.481427 -1.970427 1.006731 33 1 0 -0.386719 1.149853 1.197311 34 1 0 -1.753142 0.369436 2.022096 35 1 0 -0.119315 -1.965822 -1.733876 36 1 0 -1.751780 -2.572783 -1.400851 37 1 0 -0.343379 -3.382353 -0.695413 38 1 0 -1.066912 1.333382 -1.264871 39 1 0 -2.718391 0.168888 -2.525224 40 1 0 -5.976047 -1.367666 0.874752 41 1 0 -5.107009 -0.188740 -3.168411 42 1 0 -3.781570 1.871227 2.347618 43 1 0 3.091540 -1.057680 3.209262 44 1 0 -3.188798 4.403064 -0.906436 45 1 0 5.064397 -0.547692 2.339267 46 1 0 3.252315 -0.524475 -1.557675 47 1 0 7.243062 -0.017182 1.340813 48 1 0 5.449595 0.010652 -2.573436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498562 4.261854 6.304050 0.000000 5 N 4.899375 3.418307 6.054018 2.984502 0.000000 6 N 2.573581 5.381997 8.719533 3.123797 4.943794 7 N 5.806092 4.560954 6.340225 2.860176 1.361090 8 N 6.986248 4.555402 5.835246 4.800087 2.196716 9 N 9.349465 12.932340 15.822715 9.618485 11.437870 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503031 2.909725 6.372644 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118121 6.372759 2.817501 5.004255 15 C 1.755827 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312270 17 C 6.203068 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290646 9.970321 4.343083 5.731333 19 C 6.531899 2.340440 2.347469 4.869726 4.339877 20 C 7.366535 4.114653 2.357844 4.143372 4.582591 21 C 5.763886 3.429822 5.732159 4.209024 1.345714 22 C 1.710460 6.013592 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678381 11.131057 5.174413 6.774635 25 C 6.932057 5.056353 6.174714 4.065197 2.089829 26 C 4.688127 8.733158 12.415588 6.487232 7.791362 27 C 4.985196 8.161012 11.110125 5.011770 7.058605 28 C 6.063033 10.023994 13.530392 7.444158 8.884437 29 C 6.297778 9.528038 12.337698 6.194310 8.246864 30 C 6.763945 10.390591 13.503633 7.325431 9.096814 31 C 8.182724 11.783210 14.765583 8.563175 10.367126 32 H 2.792926 2.385759 6.101407 3.303152 4.044566 33 H 3.170873 3.894379 7.418071 2.544187 2.078363 34 H 3.159271 2.315080 6.433493 3.354278 2.058545 35 H 4.442131 4.962469 6.901493 2.519171 5.198592 36 H 4.846536 3.917978 5.432951 3.122847 5.125808 37 H 3.965152 4.653500 7.072331 3.840563 5.918630 38 H 5.098156 4.559241 6.329875 0.973975 2.528509 39 H 6.396866 4.495147 4.500408 2.338420 3.880189 40 H 6.952789 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402229 42 H 5.636790 2.990631 5.760683 4.855304 2.130734 43 H 2.444027 6.817381 11.098109 6.060508 6.588798 44 H 7.884879 6.059226 6.604786 4.669155 3.130835 45 H 4.405428 8.662063 12.625274 6.919260 7.888370 46 H 4.927606 7.578861 10.211585 4.179193 6.524353 47 H 6.756442 10.859644 14.509744 8.451433 9.721348 48 H 7.127399 10.037105 12.483144 6.418976 8.668503 6 7 8 9 10 6 N 0.000000 7 N 5.281843 0.000000 8 N 7.123634 2.269373 0.000000 9 N 7.620403 11.148822 13.292150 0.000000 10 C 3.259169 2.981869 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605851 1.545998 13 C 4.680331 3.328748 4.134560 11.885782 1.529509 14 C 2.976472 5.407152 6.876436 10.042552 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138374 4.253061 12.993422 2.566595 17 C 5.484093 3.631049 4.467600 12.256570 2.548474 18 C 1.377935 6.116902 7.904881 6.863498 4.428013 19 C 6.872886 5.024720 4.696081 14.280176 3.858789 20 C 6.819273 4.603295 4.892106 13.600013 3.841542 21 C 6.175853 2.211259 1.325280 12.731264 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979878 14.531087 4.325238 24 C 2.452589 6.937160 8.888711 5.399724 5.566856 25 C 6.593358 1.327941 1.355612 12.340850 4.068920 26 C 3.742588 7.995694 9.862386 4.835581 6.806982 27 C 2.837170 6.980440 9.103042 4.836116 5.720670 28 C 4.878959 8.940163 10.898009 3.515342 7.934956 29 C 4.221680 8.040892 10.213188 3.514650 7.021096 30 C 5.078939 8.968049 11.067234 2.592875 8.036576 31 C 6.469144 10.141219 12.270727 1.169459 9.362334 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110528 2.718627 4.223437 9.653362 2.161683 34 H 4.064623 3.309014 3.924237 11.197938 2.202371 35 H 2.751559 5.345387 7.080452 9.271868 2.816165 36 H 4.023483 5.499295 6.754318 11.014261 2.759547 37 H 3.183874 6.416814 7.837746 10.016872 3.494605 38 H 3.847878 2.036848 4.123857 9.899595 1.933668 39 H 5.242334 3.560178 4.832851 11.546660 2.715847 40 H 7.614630 5.835356 5.195036 15.125446 4.720079 41 H 7.550460 5.201457 5.516999 13.995896 4.713406 42 H 6.478840 3.238610 2.155982 13.283110 3.897697 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321439 2.102267 2.148445 12.601802 4.909997 45 H 4.100890 8.246556 9.945868 5.638858 7.038920 46 H 2.460554 6.378767 8.540806 5.654808 5.005811 47 H 5.844778 9.813126 11.704071 3.497258 8.886349 48 H 4.853571 8.320143 10.552571 3.495725 7.398335 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077138 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652640 6.155175 21 C 4.798528 2.532144 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164980 6.527977 24 C 4.932263 5.639587 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180257 26 C 6.159967 6.686680 8.310121 6.611292 4.721901 27 C 5.226541 6.042655 7.130994 5.283537 4.131420 28 C 7.355512 7.864164 9.434607 7.671556 5.972226 29 C 6.590226 7.322483 8.409753 6.556352 5.515669 30 C 7.549007 8.152079 9.487564 7.655856 6.312836 31 C 8.920467 9.489959 10.793055 8.952050 7.719150 32 H 1.095894 2.801651 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733282 1.090680 2.894289 4.204528 3.054399 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692710 3.768527 3.741838 39 H 3.743121 3.894108 2.131559 3.592658 4.909101 40 H 5.173258 5.056533 3.427956 5.630722 6.493328 41 H 5.620948 5.718602 3.426271 5.353906 7.006902 42 H 4.941144 2.866207 3.708798 6.203542 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234433 7.034439 45 H 6.337649 6.752556 8.532901 6.953680 4.842992 46 H 4.581351 5.543499 6.331374 4.472235 3.732725 47 H 8.292673 8.714796 10.397279 8.667363 6.866172 48 H 7.060263 7.833659 8.699384 6.854880 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401357 4.127918 6.923523 4.113616 4.742120 22 C 6.648668 7.239593 1.376698 8.009934 8.519021 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287157 9.147580 25 C 4.566204 4.128956 7.413988 5.155740 4.760374 26 C 9.123563 9.107736 2.503404 10.489831 10.477925 27 C 8.195544 7.622833 2.482200 9.482273 8.981273 28 C 10.335559 10.121414 3.772486 11.691091 11.500312 29 C 9.522874 8.802423 3.759234 10.792269 10.148687 30 C 10.524078 9.993137 4.270643 11.837827 11.359535 31 C 11.873219 11.218163 5.694047 13.171560 12.572852 32 H 2.771976 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698080 5.457753 5.719119 34 H 2.952488 4.199794 4.724656 4.237561 5.202146 35 H 4.539352 3.777868 4.083896 5.555848 4.933733 36 H 3.349693 2.966039 5.334028 4.133215 3.812906 37 H 4.556414 4.597006 4.285213 5.520690 5.550459 38 H 3.973920 2.854278 4.934476 5.021096 4.166345 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412889 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307299 4.621235 7.160113 3.950651 5.121867 43 H 7.561722 8.271440 2.221415 8.914805 9.539526 44 H 5.447491 4.658553 8.147612 5.912384 5.173679 45 H 9.206790 9.460037 2.733649 10.582458 10.810949 46 H 7.468715 6.705641 2.674490 8.703322 8.042703 47 H 11.247787 11.132231 4.647639 12.615164 12.512763 48 H 9.894484 8.925787 4.628871 11.104678 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713153 8.830171 0.000000 24 C 8.026604 2.531918 9.800240 0.000000 25 C 2.087876 7.663844 5.218622 8.240860 0.000000 26 C 8.986529 3.010136 11.079746 1.404559 9.261216 27 C 8.379156 3.777843 9.802797 1.404032 8.284856 28 C 10.111629 4.392846 12.196990 2.426376 10.191836 29 C 9.574010 4.954290 11.044420 2.426678 9.309583 30 C 10.387384 5.210117 12.189877 2.806850 10.221506 31 C 11.661015 6.609103 13.463824 4.230265 11.360639 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261604 3.776653 6.106608 4.770198 3.893246 34 H 2.650191 4.433255 5.189382 6.035044 4.135252 35 H 6.311146 4.898834 5.690175 4.866032 6.504188 36 H 5.949922 5.809744 4.299429 6.363400 6.446797 37 H 6.865393 4.714487 5.933714 5.295836 7.529690 38 H 3.740336 5.586767 5.064184 5.680001 3.226885 39 H 4.612229 7.203449 3.373450 7.386031 4.188989 40 H 4.580895 8.529223 2.162871 10.014059 5.866167 41 H 5.566479 9.384010 2.144896 9.807550 5.255288 42 H 1.081392 6.871798 4.810561 8.371955 3.148959 43 H 7.543913 1.080710 9.798239 2.938109 8.440322 44 H 3.132419 8.506093 5.763711 8.848846 1.081007 45 H 8.994498 2.702872 11.293046 2.164293 9.476075 46 H 7.860304 4.051100 8.925172 2.148091 7.682246 47 H 10.907130 5.049339 13.172445 3.409733 11.037111 48 H 10.010313 5.899638 11.225781 3.410383 9.555917 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138716 8.069424 7.517055 8.391004 33 H 5.746235 5.232938 6.893497 6.470557 7.216643 34 H 6.978746 6.630214 8.243288 7.949888 8.682476 35 H 6.243822 4.595708 7.172040 5.786740 6.984207 36 H 7.691897 6.284342 8.739058 7.523694 8.673369 37 H 6.527507 5.375431 7.590391 6.621014 7.638761 38 H 6.927908 5.493328 7.831219 6.589772 7.690651 39 H 8.742515 7.056204 9.650281 8.145991 9.392189 40 H 11.160580 10.311509 12.408546 11.647652 12.640892 41 H 11.164988 9.507455 12.113425 10.597358 11.862704 42 H 9.275033 8.864440 10.475329 10.112723 10.866510 43 H 2.893657 4.318055 4.226683 5.310433 5.280660 44 H 9.868452 8.761791 10.700652 9.684699 10.623047 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542914 3.312228 0.000000 34 H 10.058496 2.565104 1.776635 0.000000 35 H 8.217832 3.060441 4.286116 4.714886 0.000000 36 H 9.943149 2.496472 4.740448 4.513671 1.773203 37 H 8.929658 2.487164 4.911738 4.842335 1.770642 38 H 8.877674 4.030776 2.560993 3.493459 3.464485 39 H 10.550662 4.310621 4.500695 4.652961 3.455201 40 H 14.000043 4.536777 6.138609 4.708168 6.439257 41 H 13.013252 5.809566 6.567533 6.204946 5.485709 42 H 12.184130 4.674071 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584695 5.188155 5.963969 44 H 11.679572 6.869986 4.781295 5.187250 7.118222 45 H 4.580052 6.829908 5.822404 6.886258 6.743327 46 H 4.593947 5.574520 4.861676 6.218395 3.671023 47 H 2.674325 8.946703 7.719852 9.030243 8.213130 48 H 2.673213 8.048686 7.041227 8.551437 5.968591 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116939 4.647602 2.381580 0.000000 40 H 4.947232 6.184766 5.997770 4.953095 0.000000 41 H 4.479452 6.245563 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550684 5.270000 4.180369 43 H 6.856123 5.696425 6.559555 8.254943 9.368412 44 H 7.139461 8.291783 3.748843 4.557412 6.651519 45 H 8.034285 6.818256 7.356711 9.205897 11.167298 46 H 5.409355 4.673326 4.710954 6.088204 9.580727 47 H 9.744485 8.545448 8.813017 10.686974 13.296084 48 H 7.740084 6.971227 6.776933 8.169662 12.013953 41 42 43 44 45 41 H 0.000000 42 H 6.035464 0.000000 43 H 10.423337 7.520676 0.000000 44 H 5.466326 4.165387 9.284467 0.000000 45 H 11.572417 9.170735 2.215659 10.156761 0.000000 46 H 8.519711 8.394417 4.799359 8.135889 4.297713 47 H 13.148641 11.230417 4.669997 11.550429 2.454574 48 H 10.575237 10.625109 6.335721 9.833312 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882682597 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3252 570. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3366 450. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000383 -0.000004206 -0.000001960 2 9 -0.000000195 -0.000003080 -0.000001991 3 9 0.000000417 0.000002030 -0.000002534 4 8 0.000000193 0.000001827 0.000000685 5 7 -0.000000142 -0.000001621 0.000002992 6 7 0.000000151 -0.000000238 -0.000001163 7 7 -0.000000171 0.000000345 0.000004266 8 7 -0.000000280 -0.000001651 0.000005013 9 7 0.000000236 0.000003327 0.000002585 10 6 0.000000113 0.000000073 -0.000000331 11 6 0.000000014 -0.000000508 -0.000002449 12 6 -0.000000233 -0.000001934 0.000001285 13 6 0.000000214 0.000000614 -0.000000922 14 6 0.000000304 0.000001494 -0.000003875 15 6 0.000000027 -0.000001369 -0.000001898 16 6 -0.000000183 -0.000001027 -0.000001737 17 6 0.000000141 0.000002680 -0.000000849 18 6 -0.000000231 -0.000001545 -0.000000908 19 6 -0.000000045 -0.000000548 -0.000002458 20 6 0.000000324 0.000003149 -0.000001094 21 6 -0.000000618 -0.000002535 0.000003582 22 6 -0.000000284 -0.000003727 -0.000001259 23 6 0.000000232 0.000001566 -0.000002096 24 6 -0.000000078 -0.000000537 -0.000000080 25 6 -0.000000191 -0.000000026 0.000005641 26 6 -0.000000230 -0.000001777 0.000000320 27 6 0.000000157 0.000001728 0.000000213 28 6 -0.000000120 -0.000000799 0.000001064 29 6 0.000000192 0.000002725 0.000000876 30 6 0.000000078 0.000001473 0.000001293 31 6 0.000000241 0.000002508 0.000001984 32 1 -0.000000096 -0.000001777 -0.000003230 33 1 -0.000000248 -0.000001996 0.000001989 34 1 -0.000000388 -0.000003466 0.000000551 35 1 0.000000399 0.000002793 -0.000003029 36 1 0.000000355 0.000002140 -0.000004292 37 1 0.000000310 0.000001081 -0.000005366 38 1 0.000000098 0.000001985 0.000002209 39 1 0.000000416 0.000003910 0.000000024 40 1 -0.000000052 -0.000001820 -0.000003018 41 1 0.000000542 0.000004808 -0.000000934 42 1 -0.000000520 -0.000004112 0.000002655 43 1 -0.000000481 -0.000005068 -0.000001034 44 1 -0.000000122 0.000001220 0.000006841 45 1 -0.000000361 -0.000003535 0.000000123 46 1 0.000000292 0.000002706 -0.000000121 47 1 -0.000000215 -0.000001770 0.000001347 48 1 0.000000418 0.000004492 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006841 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000035 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 20 21 68 Trust test= 0.00D+00 RLast= 1.27D-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 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00292 0.00417 0.00550 Eigenvalues --- 0.00732 0.00979 0.01356 0.01429 0.01528 Eigenvalues --- 0.01577 0.01805 0.01915 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02151 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02423 Eigenvalues --- 0.02466 0.02507 0.02865 0.03718 0.04012 Eigenvalues --- 0.04915 0.05008 0.05183 0.05486 0.05629 Eigenvalues --- 0.05679 0.05858 0.06524 0.06815 0.07095 Eigenvalues --- 0.07937 0.08130 0.08431 0.09295 0.12632 Eigenvalues --- 0.14364 0.14628 0.15576 0.15974 0.15998 Eigenvalues --- 0.16001 0.16006 0.16012 0.16017 0.16021 Eigenvalues --- 0.16052 0.16061 0.16144 0.16393 0.17300 Eigenvalues --- 0.17694 0.19379 0.19422 0.20337 0.21871 Eigenvalues --- 0.22464 0.22727 0.23260 0.23785 0.23935 Eigenvalues --- 0.24298 0.24317 0.24826 0.24960 0.24979 Eigenvalues --- 0.25092 0.25723 0.26000 0.26639 0.26988 Eigenvalues --- 0.27768 0.29233 0.29494 0.30510 0.31969 Eigenvalues --- 0.32428 0.32979 0.33877 0.34215 0.34468 Eigenvalues --- 0.34525 0.34569 0.34617 0.35041 0.35302 Eigenvalues --- 0.35356 0.35377 0.35420 0.35543 0.35591 Eigenvalues --- 0.35662 0.35884 0.35931 0.36197 0.36746 Eigenvalues --- 0.37195 0.41658 0.41953 0.42222 0.42729 Eigenvalues --- 0.43125 0.43478 0.44866 0.45352 0.45741 Eigenvalues --- 0.46560 0.46705 0.46909 0.47281 0.47563 Eigenvalues --- 0.47922 0.48276 0.48892 0.50649 0.51048 Eigenvalues --- 0.52394 0.53065 0.55015 0.55312 0.60122 Eigenvalues --- 0.62463 0.63389 1.22113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-7.18023090D-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= 1.32709793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000514 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 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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=-6.237994D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992500 -1.519584 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029989 2.790302 -0.216732 8 7 0 -3.936928 3.410367 0.845887 9 7 0 8.793499 0.589427 -1.734732 10 6 0 -1.523647 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759859 -2.411121 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123077 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398353 2.372218 1.469225 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795931 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173475 26 6 0 5.138160 -0.428332 1.262853 27 6 0 4.130930 -0.412515 -0.931876 28 6 0 6.369392 -0.129021 0.707638 29 6 0 5.357837 -0.113190 -1.499509 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754767 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149851 1.197309 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751780 -2.572785 -1.400850 37 1 0 -0.343380 -3.382356 -0.695411 38 1 0 -1.066911 1.333379 -1.264873 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107013 -0.188739 -3.168407 42 1 0 -3.781569 1.871231 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188793 4.403063 -0.906444 45 1 0 5.064399 -0.547707 2.339266 46 1 0 3.252311 -0.524460 -1.557673 47 1 0 7.243064 -0.017194 1.340813 48 1 0 5.449592 0.010670 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899377 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806093 4.560958 6.340226 2.860175 1.361090 8 N 6.986250 4.555408 5.835245 4.800086 2.196716 9 N 9.349465 12.932338 15.822716 9.618484 11.437864 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731331 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582590 21 C 5.763888 3.429827 5.732158 4.209024 1.345714 22 C 1.710460 6.013590 10.140195 5.030988 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774632 25 C 6.932059 5.056358 6.174715 4.065196 2.089829 26 C 4.688126 8.733157 12.415589 6.487234 7.791363 27 C 4.985196 8.161009 11.110125 5.011766 7.058596 28 C 6.063033 10.023993 13.530394 7.444160 8.884436 29 C 6.297778 9.528035 12.337698 6.194306 8.246855 30 C 6.763945 10.390589 13.503634 7.325430 9.096809 31 C 8.182724 11.783208 14.765584 8.563174 10.367121 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901495 2.519171 5.198592 36 H 4.846535 3.917978 5.432953 3.122846 5.125808 37 H 3.965151 4.653498 7.072332 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528508 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636792 2.990636 5.760681 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059231 6.604787 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919264 7.888375 46 H 4.927606 7.578858 10.211584 4.179186 6.524341 47 H 6.756441 10.859643 14.509745 8.451436 9.721350 48 H 7.127399 10.037102 12.483144 6.418971 8.668491 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148814 13.292142 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680331 3.328749 4.134560 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253064 12.993421 2.566595 17 C 5.484095 3.631048 4.467597 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024723 4.696084 14.280176 3.858789 20 C 6.819274 4.603295 4.892103 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194949 4.979877 14.531088 4.325238 24 C 2.452588 6.937156 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340842 4.068920 26 C 3.742588 7.995695 9.862387 4.835581 6.806983 27 C 2.837169 6.980429 9.103032 4.836116 5.720666 28 C 4.878959 8.940162 10.898009 3.515342 7.934957 29 C 4.221679 8.040881 10.213177 3.514650 7.021093 30 C 5.078938 8.968043 11.067228 2.592875 8.036574 31 C 6.469144 10.141212 12.270720 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110525 2.718627 4.223437 9.653358 2.161683 34 H 4.064622 3.309015 3.924238 11.197936 2.202371 35 H 2.751560 5.345385 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754318 11.014262 2.759547 37 H 3.183876 6.416813 7.837747 10.016875 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242336 3.560176 4.832847 11.546662 2.715847 40 H 7.614629 5.835359 5.195040 15.125445 4.720079 41 H 7.550462 5.201456 5.516994 13.995899 4.713407 42 H 6.478839 3.238610 2.155982 13.283105 3.897698 43 H 3.361847 7.264603 8.657271 7.724531 5.755565 44 H 7.321436 2.102266 2.148445 12.601793 4.909997 45 H 4.100889 8.246561 9.945874 5.638858 7.038923 46 H 2.460553 6.378751 8.540792 5.654808 5.005806 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320128 10.552556 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805717 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686681 8.310122 6.611291 4.721901 27 C 5.226541 6.042649 7.130992 5.283539 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322477 8.409751 6.556355 5.515669 30 C 7.549007 8.152076 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752560 8.532904 6.953678 4.842991 46 H 4.581351 5.543489 6.331371 4.472239 3.732724 47 H 8.292673 8.714798 10.397280 8.667362 6.866172 48 H 7.060263 7.833651 8.699382 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127915 6.923521 4.113617 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128954 7.413986 5.155742 4.760373 26 C 9.123563 9.107738 2.503404 10.489832 10.477927 27 C 8.195542 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522873 8.802423 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555850 4.933736 36 H 3.349694 2.966041 5.334029 4.133216 3.812909 37 H 4.556414 4.597008 4.285214 5.520690 5.550461 38 H 3.973922 2.854279 4.934474 5.021097 4.166347 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307300 4.621232 7.160112 3.950652 5.121864 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447494 4.658551 8.147610 5.912387 5.173678 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042702 47 H 11.247788 11.132234 4.647639 12.615165 12.512766 48 H 9.894482 8.925785 4.628870 11.104676 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218622 8.240856 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261217 27 C 8.379148 3.777843 9.802796 1.404032 8.284845 28 C 10.111629 4.392845 12.196991 2.426376 10.191835 29 C 9.574001 4.954290 11.044420 2.426678 9.309571 30 C 10.387379 5.210117 12.189878 2.806850 10.221499 31 C 11.661010 6.609103 13.463824 4.230265 11.360631 32 H 4.769389 4.220787 4.864376 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433255 5.189380 6.035043 4.135253 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299431 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064186 5.679999 3.226884 39 H 4.612226 7.203450 3.373450 7.386033 4.188985 40 H 4.580898 8.529222 2.162871 10.014058 5.866171 41 H 5.566476 9.384011 2.144896 9.807552 5.255285 42 H 1.081392 6.871799 4.810559 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763712 8.848842 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476081 46 H 7.860292 4.051100 8.925170 2.148091 7.682230 47 H 10.907132 5.049339 13.172447 3.409734 11.037113 48 H 10.010301 5.899637 11.225780 3.410383 9.555901 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746236 5.232930 6.893497 6.470550 7.216639 34 H 6.978748 6.630210 8.243288 7.949883 8.682474 35 H 6.243821 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523697 8.673370 37 H 6.527506 5.375436 7.590391 6.621020 7.638763 38 H 6.927909 5.493321 7.831220 6.589765 7.690648 39 H 8.742519 7.056204 9.650285 8.145991 9.392191 40 H 11.160580 10.311507 12.408545 11.647650 12.640891 41 H 11.164991 9.507456 12.113428 10.597359 11.862707 42 H 9.275034 8.864434 10.475329 10.112716 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761779 10.700651 9.684686 10.623040 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542910 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310622 4.500695 4.652960 3.455205 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013255 5.809567 6.567533 6.204943 5.485713 42 H 12.184125 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679564 6.869987 4.781295 5.187250 7.118221 45 H 4.580052 6.829907 5.822409 6.886262 6.743325 46 H 4.593947 5.574520 4.861664 6.218388 3.671028 47 H 2.674325 8.946702 7.719854 9.030246 8.213129 48 H 2.673213 8.048687 7.041218 8.551430 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718338 2.499416 4.300262 42 H 6.157947 6.977200 4.550683 5.269997 4.180371 43 H 6.856123 5.696425 6.559555 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557408 6.651523 45 H 8.034283 6.818253 7.356715 9.205902 11.167298 46 H 5.409359 4.673335 4.710943 6.088202 9.580725 47 H 9.744485 8.545446 8.813020 10.686978 13.296084 48 H 7.740087 6.971235 6.776924 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572421 9.170740 2.215658 10.156768 0.000000 46 H 8.519711 8.394407 4.799358 8.135871 4.297713 47 H 13.148645 11.230419 4.669997 11.550431 2.454574 48 H 10.575238 10.625099 6.335720 9.833293 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882754769 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2810 2628. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1418 759. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000368 -0.000004229 -0.000001968 2 9 -0.000000204 -0.000003060 -0.000002016 3 9 0.000000403 0.000002028 -0.000002542 4 8 0.000000145 0.000001821 0.000000701 5 7 -0.000000060 -0.000001594 0.000002935 6 7 0.000000150 -0.000000238 -0.000001143 7 7 -0.000000247 0.000000271 0.000004362 8 7 -0.000000349 -0.000001563 0.000005008 9 7 0.000000303 0.000003343 0.000002557 10 6 0.000000119 0.000000075 -0.000000310 11 6 -0.000000011 -0.000000511 -0.000002441 12 6 -0.000000236 -0.000001919 0.000001305 13 6 0.000000239 0.000000601 -0.000000902 14 6 0.000000311 0.000001502 -0.000003863 15 6 -0.000000035 -0.000001368 -0.000001917 16 6 -0.000000169 -0.000001022 -0.000001751 17 6 0.000000151 0.000002677 -0.000000834 18 6 -0.000000232 -0.000001568 -0.000000946 19 6 -0.000000019 -0.000000547 -0.000002445 20 6 0.000000337 0.000003155 -0.000001096 21 6 -0.000000584 -0.000002571 0.000003546 22 6 -0.000000289 -0.000003705 -0.000001239 23 6 0.000000220 0.000001564 -0.000002091 24 6 -0.000000074 -0.000000538 -0.000000083 25 6 -0.000000148 -0.000000058 0.000005646 26 6 -0.000000198 -0.000001781 0.000000315 27 6 0.000000189 0.000001746 0.000000226 28 6 -0.000000089 -0.000000788 0.000000944 29 6 0.000000294 0.000002751 0.000000909 30 6 0.000000178 0.000001491 0.000001261 31 6 -0.000000044 0.000002441 0.000002110 32 1 -0.000000077 -0.000001773 -0.000003239 33 1 -0.000000260 -0.000002002 0.000001996 34 1 -0.000000386 -0.000003450 0.000000530 35 1 0.000000399 0.000002789 -0.000003036 36 1 0.000000357 0.000002143 -0.000004291 37 1 0.000000311 0.000001078 -0.000005369 38 1 0.000000093 0.000001988 0.000002178 39 1 0.000000427 0.000003916 0.000000026 40 1 -0.000000051 -0.000001820 -0.000003016 41 1 0.000000546 0.000004810 -0.000000939 42 1 -0.000000515 -0.000004135 0.000002651 43 1 -0.000000492 -0.000005068 -0.000001021 44 1 -0.000000130 0.000001233 0.000006842 45 1 -0.000000352 -0.000003521 0.000000122 46 1 0.000000289 0.000002697 -0.000000134 47 1 -0.000000247 -0.000001772 0.000001345 48 1 0.000000405 0.000004480 0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006842 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000032 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 20 21 69 Trust test= 0.00D+00 RLast= 1.53D-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 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00294 0.00418 0.00549 Eigenvalues --- 0.00731 0.00979 0.01361 0.01429 0.01528 Eigenvalues --- 0.01576 0.01805 0.01915 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02128 0.02151 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02425 Eigenvalues --- 0.02466 0.02503 0.02862 0.03721 0.04013 Eigenvalues --- 0.04914 0.05007 0.05180 0.05485 0.05629 Eigenvalues --- 0.05679 0.05859 0.06518 0.06819 0.07098 Eigenvalues --- 0.07945 0.08131 0.08428 0.09298 0.12628 Eigenvalues --- 0.14353 0.14628 0.15557 0.15981 0.15999 Eigenvalues --- 0.16001 0.16005 0.16012 0.16019 0.16022 Eigenvalues --- 0.16053 0.16057 0.16138 0.16397 0.17290 Eigenvalues --- 0.17683 0.19386 0.19444 0.20319 0.21867 Eigenvalues --- 0.22468 0.22727 0.23258 0.23786 0.23903 Eigenvalues --- 0.24301 0.24321 0.24840 0.24958 0.24983 Eigenvalues --- 0.25098 0.25722 0.25998 0.26631 0.27041 Eigenvalues --- 0.27781 0.29230 0.29480 0.30497 0.32014 Eigenvalues --- 0.32515 0.32986 0.33833 0.34204 0.34469 Eigenvalues --- 0.34527 0.34569 0.34615 0.35039 0.35299 Eigenvalues --- 0.35359 0.35376 0.35420 0.35544 0.35591 Eigenvalues --- 0.35661 0.35862 0.35933 0.36233 0.36742 Eigenvalues --- 0.37099 0.41693 0.41958 0.42211 0.42730 Eigenvalues --- 0.43116 0.43469 0.44817 0.45354 0.45841 Eigenvalues --- 0.46664 0.46829 0.46965 0.47296 0.47567 Eigenvalues --- 0.47889 0.48358 0.48897 0.50584 0.51115 Eigenvalues --- 0.52500 0.53066 0.55106 0.55311 0.60117 Eigenvalues --- 0.62456 0.63430 1.22125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.97709532D-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= 1.32201634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000174 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 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-0.00000 3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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=-3.934645D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561218 -1.044535 1.720198 3 9 0 -6.948469 -0.992499 -1.519585 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865946 6 7 0 1.600500 -1.023720 0.196346 7 7 0 -2.029990 2.790302 -0.216731 8 7 0 -3.936929 3.410365 0.845888 9 7 0 8.793499 0.589426 -1.734732 10 6 0 -1.523646 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484876 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033544 0.123076 20 6 0 -4.766596 -0.363460 -2.154537 21 6 0 -3.398355 2.372216 1.469225 22 6 0 2.417463 -1.094121 2.365326 23 6 0 -5.661036 -0.795930 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173474 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130930 -0.412519 -0.931876 28 6 0 6.369391 -0.129019 0.707638 29 6 0 5.357838 -0.113193 -1.499510 30 6 0 6.490291 0.031071 -0.682842 31 6 0 7.754767 0.337876 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369436 2.022095 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751781 -2.572784 -1.400850 37 1 0 -0.343380 -3.382356 -0.695412 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718393 0.168887 -2.525223 40 1 0 -5.976046 -1.367665 0.874755 41 1 0 -5.107011 -0.188738 -3.168408 42 1 0 -3.781570 1.871228 2.347614 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188794 4.403062 -0.906442 45 1 0 5.064398 -0.547702 2.339266 46 1 0 3.252313 -0.524466 -1.557674 47 1 0 7.243063 -0.017190 1.340813 48 1 0 5.449593 0.010664 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687470 0.000000 4 O 4.498563 4.261855 6.304050 0.000000 5 N 4.899376 3.418310 6.054016 2.984501 0.000000 6 N 2.573582 5.381997 8.719534 3.123797 4.943793 7 N 5.806093 4.560957 6.340225 2.860175 1.361090 8 N 6.986250 4.555405 5.835242 4.800085 2.196717 9 N 9.349465 12.932339 15.822716 9.618484 11.437865 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835634 14 C 3.988495 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735804 3.312271 17 C 6.203069 3.617827 3.614965 2.755113 3.621072 18 C 2.543162 6.290645 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347468 4.869726 4.339877 20 C 7.366536 4.114654 2.357843 4.143372 4.582589 21 C 5.763888 3.429825 5.732156 4.209023 1.345715 22 C 1.710461 6.013591 10.140195 5.030987 5.799911 23 C 7.480103 3.595045 1.344085 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774633 25 C 6.932058 5.056356 6.174713 4.065195 2.089829 26 C 4.688126 8.733157 12.415589 6.487233 7.791362 27 C 4.985196 8.161010 11.110125 5.011767 7.058599 28 C 6.063033 10.023993 13.530393 7.444159 8.884436 29 C 6.297778 9.528036 12.337698 6.194307 8.246857 30 C 6.763945 10.390590 13.503634 7.325430 9.096810 31 C 8.182724 11.783209 14.765583 8.563174 10.367122 32 H 2.792925 2.385758 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442131 4.962469 6.901495 2.519171 5.198592 36 H 4.846536 3.917978 5.432952 3.122846 5.125808 37 H 3.965152 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495148 4.500408 2.338420 3.880187 40 H 6.952789 2.578873 2.611363 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636792 2.990632 5.760678 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059229 6.604785 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919263 7.888373 46 H 4.927606 7.578860 10.211584 4.179189 6.524345 47 H 6.756441 10.859643 14.509745 8.451434 9.721348 48 H 7.127399 10.037103 12.483144 6.418972 8.668495 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620402 11.148815 13.292144 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134558 11.885782 1.529509 14 C 2.976473 5.407151 6.876435 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253062 12.993421 2.566596 17 C 5.484095 3.631048 4.467596 12.256570 2.548475 18 C 1.377935 6.116900 7.904879 6.863497 4.428013 19 C 6.872886 5.024722 4.696081 14.280176 3.858790 20 C 6.819274 4.603295 4.892101 13.600014 3.841542 21 C 6.175852 2.211259 1.325280 12.731260 3.512917 22 C 2.318806 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979874 14.531087 4.325238 24 C 2.452588 6.937157 8.888708 5.399723 5.566855 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995694 9.862387 4.835581 6.806982 27 C 2.837169 6.980432 9.103035 4.836116 5.720667 28 C 4.878958 8.940162 10.898009 3.515342 7.934956 29 C 4.221679 8.040884 10.213181 3.514650 7.021094 30 C 5.078938 8.968044 11.067230 2.592875 8.036574 31 C 6.469143 10.141213 12.270722 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653358 2.161684 34 H 4.064623 3.309015 3.924238 11.197936 2.202371 35 H 2.751560 5.345386 7.080450 9.271869 2.816164 36 H 4.023484 5.499294 6.754316 11.014262 2.759547 37 H 3.183876 6.416813 7.837746 10.016875 3.494605 38 H 3.847877 2.036846 4.123855 9.899592 1.933668 39 H 5.242336 3.560176 4.832846 11.546661 2.715847 40 H 7.614630 5.835358 5.195037 15.125445 4.720079 41 H 7.550461 5.201456 5.516993 13.995897 4.713406 42 H 6.478839 3.238610 2.155983 13.283107 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601795 4.909997 45 H 4.100889 8.246559 9.945872 5.638858 7.038922 46 H 2.460553 6.378756 8.540796 5.654808 5.005808 47 H 5.844778 9.813127 11.704072 3.497258 8.886349 48 H 4.853571 8.320132 10.552561 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842986 5.841967 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686680 8.310122 6.611292 4.721901 27 C 5.226541 6.042651 7.130993 5.283539 4.131420 28 C 7.355512 7.864163 9.434607 7.671556 5.972226 29 C 6.590226 7.322479 8.409752 6.556354 5.515669 30 C 7.549007 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941144 2.866207 3.708796 6.203542 5.551299 43 H 4.942765 5.336147 7.143737 5.843076 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752558 8.532903 6.953679 4.842991 46 H 4.581351 5.543493 6.331372 4.472238 3.732724 47 H 8.292673 8.714797 10.397279 8.667363 6.866172 48 H 7.060263 7.833654 8.699383 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127914 6.923522 4.113615 4.742116 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387369 1.386608 24 C 7.941048 7.779464 1.463897 9.287156 9.147580 25 C 4.566206 4.128953 7.413986 5.155740 4.760372 26 C 9.123563 9.107737 2.503404 10.489831 10.477926 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218163 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966040 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285215 5.520690 5.550461 38 H 3.973921 2.854278 4.934475 5.021096 4.166346 39 H 3.352851 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307297 4.621231 7.160113 3.950648 5.121862 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447492 4.658550 8.147610 5.912385 5.173677 45 H 9.206791 9.460039 2.733649 10.582459 10.810951 46 H 7.468713 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894483 8.925786 4.628870 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713150 8.830171 0.000000 24 C 8.026602 2.531917 9.800241 0.000000 25 C 2.087876 7.663843 5.218620 8.240857 0.000000 26 C 8.986530 3.010135 11.079747 1.404559 9.261216 27 C 8.379151 3.777843 9.802797 1.404032 8.284849 28 C 10.111629 4.392845 12.196990 2.426376 10.191835 29 C 9.574004 4.954289 11.044420 2.426678 9.309574 30 C 10.387380 5.210116 12.189878 2.806850 10.221501 31 C 11.661012 6.609103 13.463824 4.230265 11.360633 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770196 3.893247 34 H 2.650192 4.433255 5.189380 6.035044 4.135253 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949921 5.809744 4.299431 6.363401 6.446795 37 H 6.865393 4.714488 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226883 39 H 4.612225 7.203449 3.373450 7.386032 4.188985 40 H 4.580895 8.529222 2.162871 10.014058 5.866169 41 H 5.566474 9.384010 2.144896 9.807551 5.255284 42 H 1.081392 6.871799 4.810556 8.371954 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506092 5.763710 8.848843 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476079 46 H 7.860296 4.051100 8.925171 2.148091 7.682235 47 H 10.907131 5.049339 13.172446 3.409733 11.037112 48 H 10.010305 5.899637 11.225781 3.410383 9.555905 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714615 3.715230 2.451277 2.450736 1.423415 32 H 6.801662 6.138717 8.069424 7.517056 8.391004 33 H 5.746235 5.232932 6.893497 6.470552 7.216640 34 H 6.978747 6.630212 8.243288 7.949885 8.682475 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284344 8.739059 7.523696 8.673370 37 H 6.527507 5.375435 7.590392 6.621019 7.638763 38 H 6.927909 5.493324 7.831220 6.589767 7.690649 39 H 8.742517 7.056204 9.650283 8.145991 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507456 12.113427 10.597358 11.862706 42 H 9.275034 8.864436 10.475330 10.112719 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868452 8.761782 10.700650 9.684690 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873861 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929661 2.487164 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560994 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652960 3.455203 40 H 14.000042 4.536776 6.138609 4.708167 6.439259 41 H 13.013253 5.809567 6.567533 6.204944 5.485712 42 H 12.184127 4.674072 3.656311 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679565 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822406 6.886261 6.743326 46 H 4.593947 5.574520 4.861668 6.218391 3.671026 47 H 2.674325 8.946702 7.719853 9.030245 8.213130 48 H 2.673213 8.048687 7.041221 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157944 6.977199 4.550683 5.269996 4.180368 43 H 6.856123 5.696426 6.559554 8.254944 9.368411 44 H 7.139459 8.291782 3.748841 4.557408 6.651521 45 H 8.034284 6.818255 7.356714 9.205900 11.167298 46 H 5.409358 4.673332 4.710947 6.088203 9.580726 47 H 9.744485 8.545447 8.813019 10.686976 13.296084 48 H 7.740087 6.971233 6.776927 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035458 0.000000 43 H 10.423337 7.520677 0.000000 44 H 5.466322 4.165387 9.284466 0.000000 45 H 11.572420 9.170739 2.215658 10.156765 0.000000 46 H 8.519711 8.394411 4.799358 8.135877 4.297713 47 H 13.148644 11.230419 4.669997 11.550429 2.454574 48 H 10.575238 10.625102 6.335720 9.833299 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883320339 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1460 487. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1460 487. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000332 -0.000004191 -0.000002091 2 9 -0.000000235 -0.000003047 -0.000002132 3 9 0.000000261 0.000002009 -0.000002582 4 8 0.000000166 0.000001872 0.000000724 5 7 -0.000000289 -0.000001561 0.000003062 6 7 -0.000000037 -0.000000272 -0.000001202 7 7 -0.000000162 0.000000195 0.000004429 8 7 -0.000000363 -0.000001673 0.000005099 9 7 0.000000165 0.000003308 0.000002618 10 6 -0.000000011 0.000000030 -0.000000301 11 6 0.000000047 -0.000000486 -0.000002385 12 6 -0.000000235 -0.000001900 0.000001302 13 6 0.000000045 0.000000558 -0.000000925 14 6 0.000000295 0.000001504 -0.000003860 15 6 -0.000000109 -0.000001400 -0.000001894 16 6 0.000000017 -0.000000969 -0.000001848 17 6 0.000000323 0.000002659 -0.000000593 18 6 -0.000000105 -0.000001533 -0.000000829 19 6 0.000000057 -0.000000556 -0.000002334 20 6 0.000000384 0.000003190 -0.000001209 21 6 -0.000000375 -0.000002655 0.000003513 22 6 -0.000000324 -0.000003742 -0.000001166 23 6 0.000000220 0.000001547 -0.000002029 24 6 -0.000000039 -0.000000528 -0.000000087 25 6 -0.000000174 0.000000070 0.000005524 26 6 -0.000000219 -0.000001774 0.000000341 27 6 0.000000141 0.000001722 0.000000208 28 6 -0.000000142 -0.000000806 0.000001158 29 6 0.000000131 0.000002713 0.000000799 30 6 -0.000000004 0.000001450 0.000001349 31 6 0.000000499 0.000002572 0.000001867 32 1 -0.000000037 -0.000001753 -0.000003278 33 1 -0.000000295 -0.000001996 0.000001996 34 1 -0.000000360 -0.000003418 0.000000474 35 1 0.000000391 0.000002776 -0.000003035 36 1 0.000000389 0.000002140 -0.000004287 37 1 0.000000311 0.000001076 -0.000005380 38 1 0.000000128 0.000001956 0.000002173 39 1 0.000000388 0.000003903 0.000000019 40 1 -0.000000074 -0.000001824 -0.000003018 41 1 0.000000515 0.000004812 -0.000000976 42 1 -0.000000498 -0.000004072 0.000002595 43 1 -0.000000467 -0.000005067 -0.000001025 44 1 -0.000000137 0.000001259 0.000006816 45 1 -0.000000354 -0.000003533 0.000000121 46 1 0.000000278 0.000002706 -0.000000143 47 1 -0.000000200 -0.000001770 0.000001348 48 1 0.000000427 0.000004498 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006816 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000025 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 20 21 70 Trust test= 0.00D+00 RLast= 5.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00294 0.00417 0.00550 Eigenvalues --- 0.00730 0.00980 0.01360 0.01429 0.01529 Eigenvalues --- 0.01576 0.01805 0.01915 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02424 Eigenvalues --- 0.02466 0.02502 0.02864 0.03725 0.04013 Eigenvalues --- 0.04915 0.05010 0.05181 0.05485 0.05629 Eigenvalues --- 0.05679 0.05855 0.06532 0.06815 0.07095 Eigenvalues --- 0.07934 0.08129 0.08430 0.09293 0.12620 Eigenvalues --- 0.14350 0.14636 0.15542 0.15983 0.15999 Eigenvalues --- 0.16001 0.16006 0.16011 0.16019 0.16025 Eigenvalues --- 0.16053 0.16053 0.16140 0.16392 0.17290 Eigenvalues --- 0.17700 0.19394 0.19439 0.20334 0.21872 Eigenvalues --- 0.22467 0.22736 0.23263 0.23777 0.23887 Eigenvalues --- 0.24297 0.24327 0.24846 0.24959 0.24984 Eigenvalues --- 0.25096 0.25719 0.25998 0.26633 0.27054 Eigenvalues --- 0.27785 0.29230 0.29487 0.30512 0.31995 Eigenvalues --- 0.32571 0.32970 0.33792 0.34202 0.34467 Eigenvalues --- 0.34527 0.34570 0.34614 0.35040 0.35301 Eigenvalues --- 0.35361 0.35376 0.35421 0.35544 0.35590 Eigenvalues --- 0.35661 0.35859 0.35932 0.36236 0.36747 Eigenvalues --- 0.37163 0.41688 0.41949 0.42207 0.42723 Eigenvalues --- 0.43056 0.43501 0.44904 0.45387 0.45886 Eigenvalues --- 0.46662 0.46687 0.46959 0.47284 0.47533 Eigenvalues --- 0.47895 0.48374 0.48836 0.50581 0.51204 Eigenvalues --- 0.52437 0.53061 0.55099 0.55305 0.60086 Eigenvalues --- 0.62482 0.63429 1.22182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.60165694D-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= 1.32516256D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000198 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 -0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89786 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 -0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09756 -0.00000 0.00000 0.00000 0.00000 2.09756 A71 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A72 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A73 2.07336 0.00000 0.00000 0.00000 0.00000 2.07337 A74 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A75 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A79 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A80 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A81 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A83 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A84 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D2 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 -0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 -0.00000 0.00000 -0.00000 -0.00000 3.00415 D9 0.01596 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 0.00000 0.00000 0.00000 0.00000 -1.03730 D11 1.04811 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-0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-2.447257D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992499 -1.519584 4 8 0 -0.807966 0.396975 -1.196144 5 7 0 -2.255496 1.996878 0.865944 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029988 2.790302 -0.216733 8 7 0 -3.936927 3.410367 0.845886 9 7 0 8.793498 0.589428 -1.734732 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249885 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411121 -0.971223 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033545 0.123077 20 6 0 -4.766597 -0.363460 -2.154536 21 6 0 -3.398353 2.372217 1.469224 22 6 0 2.417463 -1.094122 2.365327 23 6 0 -5.661036 -0.795930 -1.187257 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067695 3.617780 -0.173476 26 6 0 5.138160 -0.428333 1.262853 27 6 0 4.130929 -0.412515 -0.931876 28 6 0 6.369392 -0.129021 0.707638 29 6 0 5.357837 -0.113189 -1.499509 30 6 0 6.490291 0.031072 -0.682841 31 6 0 7.754766 0.337878 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965826 -1.733876 36 1 0 -1.751781 -2.572785 -1.400850 37 1 0 -0.343381 -3.382357 -0.695411 38 1 0 -1.066910 1.333379 -1.264873 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107012 -0.188738 -3.168407 42 1 0 -3.781569 1.871231 2.347614 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188792 4.403062 -0.906445 45 1 0 5.064399 -0.547708 2.339266 46 1 0 3.252311 -0.524460 -1.557673 47 1 0 7.243064 -0.017194 1.340813 48 1 0 5.449591 0.010671 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899377 3.418312 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806094 4.560959 6.340226 2.860175 1.361090 8 N 6.986251 4.555408 5.835243 4.800085 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437863 10 C 3.770001 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735804 3.312272 17 C 6.203070 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731331 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763889 3.429828 5.732156 4.209023 1.345715 22 C 1.710461 6.013590 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344085 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774632 25 C 6.932059 5.056358 6.174714 4.065195 2.089829 26 C 4.688126 8.733157 12.415589 6.487234 7.791363 27 C 4.985196 8.161009 11.110125 5.011766 7.058595 28 C 6.063033 10.023993 13.530394 7.444160 8.884436 29 C 6.297778 9.528035 12.337698 6.194306 8.246854 30 C 6.763945 10.390589 13.503634 7.325429 9.096809 31 C 8.182725 11.783208 14.765584 8.563174 10.367120 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170874 3.894380 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901496 2.519171 5.198592 36 H 4.846535 3.917977 5.432953 3.122846 5.125808 37 H 3.965151 4.653498 7.072333 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636793 2.990636 5.760679 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884881 6.059231 6.604786 4.669153 3.130835 45 H 4.405428 8.662063 12.625276 6.919264 7.888375 46 H 4.927606 7.578858 10.211584 4.179186 6.524340 47 H 6.756441 10.859643 14.509746 8.451435 9.721349 48 H 7.127399 10.037102 12.483144 6.418970 8.668490 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148813 13.292141 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976474 5.407151 6.876435 10.042554 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138377 4.253064 12.993421 2.566595 17 C 5.484095 3.631048 4.467596 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024723 4.696083 14.280176 3.858790 20 C 6.819274 4.603295 4.892101 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979875 14.531088 4.325238 24 C 2.452588 6.937155 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340841 4.068920 26 C 3.742588 7.995694 9.862387 4.835582 6.806982 27 C 2.837169 6.980428 9.103031 4.836116 5.720666 28 C 4.878959 8.940162 10.898008 3.515343 7.934956 29 C 4.221679 8.040879 10.213176 3.514651 7.021093 30 C 5.078938 8.968042 11.067227 2.592875 8.036574 31 C 6.469144 10.141211 12.270719 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110525 2.718627 4.223437 9.653357 2.161684 34 H 4.064622 3.309015 3.924238 11.197936 2.202371 35 H 2.751560 5.345385 7.080450 9.271870 2.816165 36 H 4.023484 5.499294 6.754317 11.014263 2.759547 37 H 3.183876 6.416813 7.837746 10.016877 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242336 3.560175 4.832845 11.546662 2.715847 40 H 7.614630 5.835359 5.195039 15.125445 4.720079 41 H 7.550462 5.201455 5.516992 13.995898 4.713407 42 H 6.478839 3.238610 2.155983 13.283105 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321436 2.102266 2.148444 12.601791 4.909997 45 H 4.100889 8.246561 9.945874 5.638858 7.038923 46 H 2.460554 6.378750 8.540791 5.654808 5.005806 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320126 10.552555 3.495725 7.398330 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406079 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504625 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042648 7.130992 5.283540 4.131420 28 C 7.355512 7.864163 9.434608 7.671557 5.972226 29 C 6.590226 7.322477 8.409751 6.556355 5.515669 30 C 7.549008 8.152076 9.487564 7.655858 6.312835 31 C 8.920468 9.489955 10.793054 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708797 6.203543 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234431 7.034438 45 H 6.337649 6.752560 8.532904 6.953678 4.842991 46 H 4.581351 5.543489 6.331370 4.472240 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833651 8.699381 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127914 6.923521 4.113616 4.742116 22 C 6.648667 7.239595 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128953 7.413986 5.155742 4.760372 26 C 9.123563 9.107738 2.503404 10.489832 10.477927 27 C 8.195542 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860079 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724657 4.237560 5.202143 35 H 4.539353 3.777871 4.083896 5.555850 4.933736 36 H 3.349693 2.966041 5.334029 4.133216 3.812909 37 H 4.556414 4.597008 4.285215 5.520690 5.550461 38 H 3.973922 2.854279 4.934474 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307299 4.621231 7.160112 3.950650 5.121863 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447494 4.658550 8.147609 5.912387 5.173677 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042701 47 H 11.247788 11.132234 4.647639 12.615165 12.512766 48 H 9.894482 8.925785 4.628870 11.104676 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026601 2.531917 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240856 0.000000 26 C 8.986530 3.010135 11.079747 1.404559 9.261216 27 C 8.379147 3.777843 9.802796 1.404032 8.284844 28 C 10.111629 4.392845 12.196991 2.426376 10.191834 29 C 9.574001 4.954289 11.044420 2.426678 9.309570 30 C 10.387378 5.210117 12.189878 2.806850 10.221498 31 C 11.661010 6.609103 13.463825 4.230265 11.360630 32 H 4.769389 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770195 3.893247 34 H 2.650192 4.433256 5.189380 6.035043 4.135253 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949922 5.809744 4.299432 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.679999 3.226883 39 H 4.612225 7.203450 3.373450 7.386032 4.188984 40 H 4.580897 8.529222 2.162871 10.014058 5.866171 41 H 5.566474 9.384011 2.144896 9.807552 5.255283 42 H 1.081392 6.871800 4.810557 8.371953 3.148959 43 H 7.543914 1.080710 9.798239 2.938109 8.440321 44 H 3.132419 8.506093 5.763711 8.848841 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476081 46 H 7.860291 4.051100 8.925170 2.148091 7.682228 47 H 10.907132 5.049339 13.172447 3.409734 11.037113 48 H 10.010300 5.899637 11.225780 3.410383 9.555899 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746236 5.232929 6.893497 6.470549 7.216639 34 H 6.978748 6.630210 8.243289 7.949883 8.682474 35 H 6.243822 4.595711 7.172040 5.786743 6.984208 36 H 7.691897 6.284344 8.739059 7.523697 8.673371 37 H 6.527506 5.375437 7.590392 6.621021 7.638764 38 H 6.927909 5.493321 7.831219 6.589764 7.690647 39 H 8.742518 7.056204 9.650284 8.145991 9.392191 40 H 11.160580 10.311507 12.408546 11.647650 12.640892 41 H 11.164991 9.507456 12.113428 10.597358 11.862706 42 H 9.275034 8.864433 10.475329 10.112716 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868452 8.761778 10.700650 9.684685 10.623038 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542910 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560993 3.493459 3.464484 39 H 10.550663 4.310622 4.500695 4.652959 3.455205 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013254 5.809567 6.567533 6.204943 5.485713 42 H 12.184125 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584694 5.188157 5.963969 44 H 11.679562 6.869987 4.781296 5.187250 7.118220 45 H 4.580052 6.829907 5.822409 6.886263 6.743325 46 H 4.593948 5.574521 4.861664 6.218388 3.671028 47 H 2.674326 8.946702 7.719854 9.030246 8.213129 48 H 2.673213 8.048687 7.041217 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947232 6.184765 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269995 4.180370 43 H 6.856123 5.696425 6.559555 8.254945 9.368411 44 H 7.139459 8.291782 3.748841 4.557406 6.651523 45 H 8.034284 6.818253 7.356715 9.205902 11.167298 46 H 5.409359 4.673336 4.710942 6.088202 9.580725 47 H 9.744485 8.545447 8.813020 10.686978 13.296084 48 H 7.740088 6.971236 6.776923 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035458 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466321 4.165387 9.284467 0.000000 45 H 11.572421 9.170741 2.215658 10.156767 0.000000 46 H 8.519710 8.394407 4.799358 8.135870 4.297713 47 H 13.148645 11.230419 4.669997 11.550430 2.454574 48 H 10.575237 10.625098 6.335720 9.833291 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594234 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 3101.9882869408 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3606 774. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1627 1463. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 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 -0.000000364 -0.000004215 -0.000002004 2 9 -0.000000218 -0.000003060 -0.000002048 3 9 0.000000351 0.000002022 -0.000002557 4 8 0.000000154 0.000001859 0.000000683 5 7 -0.000000220 -0.000001552 0.000002995 6 7 0.000000092 -0.000000243 -0.000001177 7 7 -0.000000176 0.000000213 0.000004390 8 7 -0.000000382 -0.000001630 0.000005101 9 7 0.000000199 0.000003317 0.000002606 10 6 0.000000050 0.000000065 -0.000000312 11 6 0.000000032 -0.000000503 -0.000002411 12 6 -0.000000242 -0.000001892 0.000001308 13 6 0.000000141 0.000000588 -0.000000938 14 6 0.000000300 0.000001500 -0.000003866 15 6 -0.000000024 -0.000001382 -0.000001886 16 6 -0.000000079 -0.000000988 -0.000001793 17 6 0.000000252 0.000002668 -0.000000704 18 6 -0.000000151 -0.000001552 -0.000000890 19 6 0.000000002 -0.000000554 -0.000002399 20 6 0.000000357 0.000003172 -0.000001160 21 6 -0.000000458 -0.000002619 0.000003500 22 6 -0.000000312 -0.000003717 -0.000001244 23 6 0.000000222 0.000001552 -0.000002052 24 6 -0.000000055 -0.000000534 -0.000000089 25 6 -0.000000141 0.000000008 0.000005568 26 6 -0.000000284 -0.000001787 0.000000293 27 6 0.000000139 0.000001722 0.000000283 28 6 -0.000000136 -0.000000813 0.000001181 29 6 0.000000103 0.000002716 0.000000789 30 6 -0.000000015 0.000001447 0.000001355 31 6 0.000000450 0.000002558 0.000001882 32 1 -0.000000068 -0.000001769 -0.000003253 33 1 -0.000000269 -0.000002013 0.000001991 34 1 -0.000000373 -0.000003442 0.000000518 35 1 0.000000395 0.000002785 -0.000003031 36 1 0.000000368 0.000002139 -0.000004291 37 1 0.000000310 0.000001079 -0.000005372 38 1 0.000000107 0.000001959 0.000002185 39 1 0.000000405 0.000003914 0.000000012 40 1 -0.000000062 -0.000001821 -0.000003021 41 1 0.000000530 0.000004810 -0.000000954 42 1 -0.000000514 -0.000004099 0.000002622 43 1 -0.000000489 -0.000005067 -0.000001032 44 1 -0.000000136 0.000001246 0.000006832 45 1 -0.000000344 -0.000003521 0.000000112 46 1 0.000000302 0.000002703 -0.000000135 47 1 -0.000000193 -0.000001762 0.000001339 48 1 0.000000443 0.000004494 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006832 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000025 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 20 21 71 Trust test= 0.00D+00 RLast= 5.91D-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 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00234 0.00298 0.00418 0.00550 Eigenvalues --- 0.00730 0.00980 0.01359 0.01431 0.01528 Eigenvalues --- 0.01576 0.01805 0.01915 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02128 0.02151 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02425 Eigenvalues --- 0.02466 0.02500 0.02863 0.03731 0.04013 Eigenvalues --- 0.04916 0.05010 0.05180 0.05486 0.05629 Eigenvalues --- 0.05679 0.05855 0.06529 0.06822 0.07096 Eigenvalues --- 0.07942 0.08134 0.08424 0.09296 0.12623 Eigenvalues --- 0.14346 0.14626 0.15521 0.15980 0.15998 Eigenvalues --- 0.16001 0.16006 0.16010 0.16018 0.16025 Eigenvalues --- 0.16053 0.16054 0.16139 0.16397 0.17293 Eigenvalues --- 0.17694 0.19374 0.19459 0.20333 0.21872 Eigenvalues --- 0.22469 0.22735 0.23268 0.23784 0.23892 Eigenvalues --- 0.24305 0.24323 0.24842 0.24961 0.24981 Eigenvalues --- 0.25098 0.25726 0.25998 0.26634 0.27058 Eigenvalues --- 0.27787 0.29233 0.29480 0.30510 0.32005 Eigenvalues --- 0.32561 0.32974 0.33798 0.34206 0.34468 Eigenvalues --- 0.34528 0.34574 0.34615 0.35041 0.35295 Eigenvalues --- 0.35366 0.35376 0.35421 0.35545 0.35593 Eigenvalues --- 0.35661 0.35863 0.35933 0.36232 0.36741 Eigenvalues --- 0.37207 0.41637 0.41908 0.42205 0.42667 Eigenvalues --- 0.43011 0.43528 0.44914 0.45354 0.45943 Eigenvalues --- 0.46664 0.46743 0.46950 0.47261 0.47541 Eigenvalues --- 0.47910 0.48379 0.48847 0.50615 0.51197 Eigenvalues --- 0.52403 0.53068 0.55135 0.55307 0.60074 Eigenvalues --- 0.62490 0.63465 1.22117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.99876842D-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= 1.31390017D-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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.626682D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590298 2 9 0 -3.561218 -1.044536 1.720198 3 9 0 -6.948469 -0.992497 -1.519586 4 8 0 -0.807965 0.396977 -1.196143 5 7 0 -2.255497 1.996877 0.865947 6 7 0 1.600500 -1.023720 0.196345 7 7 0 -2.029989 2.790303 -0.216728 8 7 0 -3.936929 3.410364 0.845890 9 7 0 8.793500 0.589425 -1.734732 10 6 0 -1.523646 -0.146202 -0.106727 11 6 0 -0.842412 -1.501573 0.249883 12 6 0 -1.426838 0.829494 1.088579 13 6 0 -2.985993 -0.386917 -0.484876 14 6 0 -0.759860 -2.411119 -0.971225 15 6 0 0.517002 -1.309900 0.857776 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439742 -0.164640 -1.786894 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033544 0.123075 20 6 0 -4.766596 -0.363458 -2.154537 21 6 0 -3.398355 2.372214 1.469227 22 6 0 2.417463 -1.094121 2.365326 23 6 0 -5.661036 -0.795929 -1.187259 24 6 0 3.997932 -0.576518 0.456187 25 6 0 -3.067697 3.617780 -0.173471 26 6 0 5.138158 -0.428323 1.262853 27 6 0 4.130932 -0.412526 -0.931877 28 6 0 6.369390 -0.129012 0.707639 29 6 0 5.357840 -0.113200 -1.499511 30 6 0 6.490292 0.031070 -0.682842 31 6 0 7.754768 0.337876 -1.259976 32 1 0 -1.481428 -1.970429 1.006730 33 1 0 -0.386718 1.149850 1.197311 34 1 0 -1.753142 0.369435 2.022096 35 1 0 -0.119316 -1.965823 -1.733877 36 1 0 -1.751781 -2.572783 -1.400852 37 1 0 -0.343380 -3.382355 -0.695414 38 1 0 -1.066911 1.333381 -1.264871 39 1 0 -2.718393 0.168889 -2.525223 40 1 0 -5.976047 -1.367665 0.874754 41 1 0 -5.107011 -0.188735 -3.168408 42 1 0 -3.781571 1.871226 2.347615 43 1 0 3.091539 -1.057681 3.209261 44 1 0 -3.188794 4.403063 -0.906438 45 1 0 5.064395 -0.547689 2.339267 46 1 0 3.252315 -0.524478 -1.557675 47 1 0 7.243060 -0.017177 1.340814 48 1 0 5.449596 0.010651 -2.573436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261855 6.304050 0.000000 5 N 4.899376 3.418310 6.054016 2.984501 0.000000 6 N 2.573582 5.381997 8.719534 3.123797 4.943793 7 N 5.806092 4.560957 6.340226 2.860175 1.361090 8 N 6.986249 4.555405 5.835241 4.800085 2.196717 9 N 9.349466 12.932340 15.822717 9.618485 11.437867 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503031 2.909726 6.372643 2.406248 1.448801 13 C 4.964205 2.371856 4.139876 2.421610 2.835634 14 C 3.988495 4.118120 6.372761 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735804 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543162 6.290645 9.970321 4.343083 5.731331 19 C 6.531898 2.340440 2.347468 4.869726 4.339877 20 C 7.366536 4.114654 2.357843 4.143372 4.582589 21 C 5.763887 3.429824 5.732155 4.209023 1.345715 22 C 1.710461 6.013591 10.140195 5.030986 5.799910 23 C 7.480102 3.595045 1.344085 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774632 25 C 6.932057 5.056356 6.174712 4.065195 2.089829 26 C 4.688126 8.733156 12.415588 6.487231 7.791358 27 C 4.985196 8.161011 11.110126 5.011770 7.058603 28 C 6.063033 10.023993 13.530392 7.444157 8.884432 29 C 6.297778 9.528038 12.337699 6.194309 8.246861 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182725 11.783210 14.765584 8.563175 10.367123 32 H 2.792925 2.385758 6.101407 3.303152 4.044567 33 H 3.170872 3.894380 7.418070 2.544188 2.078363 34 H 3.159271 2.315080 6.433490 3.354278 2.058545 35 H 4.442131 4.962469 6.901494 2.519171 5.198592 36 H 4.846536 3.917978 5.432952 3.122847 5.125808 37 H 3.965153 4.653499 7.072332 3.840563 5.918630 38 H 5.098156 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495148 4.500408 2.338420 3.880187 40 H 6.952788 2.578873 2.611364 5.840517 5.016245 41 H 8.319083 5.198109 2.599157 4.765992 5.402227 42 H 5.636791 2.990631 5.760677 4.855302 2.130734 43 H 2.444027 6.817379 11.098109 6.060508 6.588797 44 H 7.884879 6.059229 6.604785 4.669153 3.130835 45 H 4.405428 8.662061 12.625273 6.919259 7.888365 46 H 4.927606 7.578862 10.211586 4.179194 6.524353 47 H 6.756441 10.859642 14.509743 8.451431 9.721343 48 H 7.127399 10.037105 12.483146 6.418977 8.668501 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148817 13.292146 0.000000 10 C 3.259168 2.981869 4.402338 10.470676 0.000000 11 C 2.489785 4.477528 5.835956 10.057921 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545998 13 C 4.680331 3.328749 4.134558 11.885783 1.529509 14 C 2.976473 5.407152 6.876435 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138376 4.253061 12.993422 2.566596 17 C 5.484095 3.631048 4.467595 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428012 19 C 6.872886 5.024722 4.696080 14.280177 3.858790 20 C 6.819274 4.603295 4.892101 13.600015 3.841542 21 C 6.175852 2.211259 1.325280 12.731261 3.512917 22 C 2.318806 6.444810 7.935829 7.765221 4.747835 23 C 7.395684 5.194948 4.979874 14.531088 4.325238 24 C 2.452588 6.937156 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340845 4.068920 26 C 3.742588 7.995689 9.862382 4.835582 6.806980 27 C 2.837169 6.980437 9.103040 4.836116 5.720669 28 C 4.878958 8.940158 10.898005 3.515343 7.934955 29 C 4.221679 8.040888 10.213185 3.514651 7.021096 30 C 5.078938 8.968044 11.067231 2.592875 8.036575 31 C 6.469144 10.141215 12.270723 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110527 2.718627 4.223438 9.653360 2.161684 34 H 4.064623 3.309015 3.924238 11.197937 2.202371 35 H 2.751560 5.345386 7.080450 9.271870 2.816164 36 H 4.023484 5.499295 6.754316 11.014263 2.759547 37 H 3.183876 6.416813 7.837745 10.016876 3.494605 38 H 3.847877 2.036846 4.123855 9.899593 1.933668 39 H 5.242336 3.560176 4.832845 11.546662 2.715847 40 H 7.614630 5.835358 5.195036 15.125446 4.720079 41 H 7.550461 5.201456 5.516992 13.995898 4.713406 42 H 6.478839 3.238610 2.155983 13.283109 3.897696 43 H 3.361847 7.264602 8.657270 7.724531 5.755563 44 H 7.321437 2.102266 2.148444 12.601796 4.909997 45 H 4.100889 8.246550 9.945863 5.638858 7.038918 46 H 2.460554 6.378766 8.540805 5.654808 5.005812 47 H 5.844778 9.813120 11.704066 3.497259 8.886347 48 H 4.853571 8.320140 10.552569 3.495725 7.398335 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895072 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456039 4.380444 2.452246 4.842986 5.841967 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406078 5.983122 5.409423 22 C 3.907416 4.484309 6.149888 4.791914 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579943 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686677 8.310120 6.611293 4.721901 27 C 5.226541 6.042654 7.130994 5.283537 4.131419 28 C 7.355512 7.864161 9.434606 7.671558 5.972226 29 C 6.590226 7.322482 8.409753 6.556353 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920468 9.489957 10.793055 8.952052 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941144 2.866207 3.708795 6.203541 5.551298 43 H 4.942765 5.336147 7.143737 5.843076 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034438 45 H 6.337649 6.752552 8.532900 6.953681 4.842991 46 H 4.581351 5.543499 6.331375 4.472235 3.732724 47 H 8.292673 8.714793 10.397278 8.667365 6.866172 48 H 7.060264 7.833659 8.699385 6.854881 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401356 4.127914 6.923522 4.113614 4.742115 22 C 6.648667 7.239594 1.376698 8.009933 8.519021 23 C 2.366313 2.385840 8.640817 1.387369 1.386608 24 C 7.941047 7.779464 1.463897 9.287156 9.147580 25 C 4.566205 4.128953 7.413986 5.155740 4.760371 26 C 9.123562 9.107736 2.503404 10.489830 10.477925 27 C 8.195545 7.622834 2.482200 9.482273 8.981275 28 C 10.335558 10.121414 3.772486 11.691090 11.500312 29 C 9.522875 8.802425 3.759234 10.792269 10.148689 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171561 12.572854 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777870 4.083897 5.555849 4.933735 36 H 3.349694 2.966040 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285215 5.520690 5.550461 38 H 3.973921 2.854278 4.934474 5.021096 4.166346 39 H 3.352851 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307296 4.621230 7.160112 3.950647 5.121861 43 H 7.561721 8.271440 2.221415 8.914804 9.539526 44 H 5.447492 4.658550 8.147609 5.912385 5.173677 45 H 9.206789 9.460036 2.733649 10.582457 10.810948 46 H 7.468716 6.705643 2.674490 8.703323 8.042705 47 H 11.247786 11.132231 4.647639 12.615163 12.512763 48 H 9.894485 8.925789 4.628870 11.104679 10.231618 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713149 8.830171 0.000000 24 C 8.026602 2.531917 9.800241 0.000000 25 C 2.087876 7.663842 5.218620 8.240857 0.000000 26 C 8.986526 3.010135 11.079746 1.404559 9.261211 27 C 8.379155 3.777843 9.802798 1.404032 8.284853 28 C 10.111626 4.392845 12.196989 2.426376 10.191830 29 C 9.574008 4.954289 11.044421 2.426678 9.309579 30 C 10.387381 5.210116 12.189878 2.806850 10.221501 31 C 11.661013 6.609104 13.463825 4.230266 11.360634 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776651 6.106608 4.770196 3.893247 34 H 2.650192 4.433254 5.189380 6.035043 4.135253 35 H 6.311145 4.898834 5.690176 4.866033 6.504187 36 H 5.949921 5.809744 4.299431 6.363401 6.446795 37 H 6.865392 4.714488 5.933715 5.295838 7.529689 38 H 3.740334 5.586766 5.064185 5.679999 3.226883 39 H 4.612225 7.203449 3.373450 7.386032 4.188985 40 H 4.580894 8.529222 2.162871 10.014058 5.866169 41 H 5.566474 9.384010 2.144896 9.807551 5.255284 42 H 1.081392 6.871798 4.810555 8.371954 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440320 44 H 3.132419 8.506091 5.763710 8.848842 1.081007 45 H 8.994495 2.702872 11.293045 2.164293 9.476070 46 H 7.860304 4.051100 8.925173 2.148091 7.682244 47 H 10.907126 5.049339 13.172445 3.409734 11.037105 48 H 10.010312 5.899637 11.225783 3.410383 9.555914 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427961 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450737 1.423416 32 H 6.801662 6.138716 8.069424 7.517055 8.391005 33 H 5.746231 5.232936 6.893494 6.470556 7.216641 34 H 6.978744 6.630214 8.243286 7.949887 8.682475 35 H 6.243823 4.595709 7.172041 5.786741 6.984208 36 H 7.691898 6.284343 8.739060 7.523695 8.673370 37 H 6.527509 5.375432 7.590394 6.621016 7.638763 38 H 6.927905 5.493327 7.831217 6.589771 7.690649 39 H 8.742515 7.056206 9.650282 8.145993 9.392190 40 H 11.160579 10.311509 12.408545 11.647652 12.640892 41 H 11.164988 9.507457 12.113426 10.597360 11.862706 42 H 9.275030 8.864440 10.475327 10.112722 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868446 8.761788 10.700646 9.684695 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147713 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058496 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487164 4.911738 4.842336 1.770642 38 H 8.877673 4.030776 2.560993 3.493459 3.464485 39 H 10.550664 4.310622 4.500695 4.652960 3.455203 40 H 14.000043 4.536777 6.138609 4.708167 6.439258 41 H 13.013254 5.809567 6.567533 6.204944 5.485711 42 H 12.184128 4.674071 3.656311 2.544772 6.692805 43 H 6.608128 5.157158 4.584693 5.188155 5.963969 44 H 11.679567 6.869986 4.781296 5.187250 7.118221 45 H 4.580053 6.829908 5.822399 6.886256 6.743328 46 H 4.593948 5.574520 4.861676 6.218395 3.671024 47 H 2.674326 8.946703 7.719848 9.030241 8.213131 48 H 2.673213 8.048687 7.041227 8.551437 5.968592 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116941 4.647604 2.381580 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157944 6.977198 4.550682 5.269995 4.180366 43 H 6.856123 5.696426 6.559554 8.254944 9.368411 44 H 7.139460 8.291782 3.748841 4.557408 6.651521 45 H 8.034286 6.818259 7.356708 9.205897 11.167297 46 H 5.409356 4.673327 4.710954 6.088207 9.580727 47 H 9.744487 8.545451 8.813014 10.686974 13.296083 48 H 7.740085 6.971229 6.776933 8.169664 12.013953 41 42 43 44 45 41 H 0.000000 42 H 6.035457 0.000000 43 H 10.423337 7.520676 0.000000 44 H 5.466322 4.165387 9.284465 0.000000 45 H 11.572417 9.170732 2.215658 10.156755 0.000000 46 H 8.519714 8.394417 4.799358 8.135887 4.297713 47 H 13.148642 11.230414 4.669997 11.550422 2.454574 48 H 10.575240 10.625108 6.335720 9.833308 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935828 0.0605729 0.0594234 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 3101.9883234179 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2239 2043. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2636 201. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000310 -0.000004181 -0.000002175 2 9 -0.000000257 -0.000003032 -0.000002207 3 9 0.000000191 0.000001998 -0.000002603 4 8 0.000000158 0.000001877 0.000000723 5 7 -0.000000431 -0.000001602 0.000003249 6 7 -0.000000118 -0.000000285 -0.000001288 7 7 -0.000000058 0.000000113 0.000004409 8 7 -0.000000299 -0.000001759 0.000005145 9 7 0.000000262 0.000003332 0.000002574 10 6 -0.000000070 0.000000002 -0.000000305 11 6 0.000000066 -0.000000476 -0.000002358 12 6 -0.000000246 -0.000001871 0.000001294 13 6 -0.000000055 0.000000534 -0.000000952 14 6 0.000000285 0.000001506 -0.000003863 15 6 -0.000000175 -0.000001418 -0.000001814 16 6 0.000000107 -0.000000948 -0.000001868 17 6 0.000000440 0.000002649 -0.000000451 18 6 -0.000000066 -0.000001534 -0.000000716 19 6 0.000000126 -0.000000561 -0.000002257 20 6 0.000000401 0.000003212 -0.000001277 21 6 -0.000000275 -0.000002649 0.000003395 22 6 -0.000000356 -0.000003751 -0.000001119 23 6 0.000000216 0.000001542 -0.000002004 24 6 0.000000003 -0.000000520 -0.000000108 25 6 -0.000000337 0.000000209 0.000005530 26 6 -0.000000079 -0.000001748 0.000000344 27 6 0.000000219 0.000001751 0.000000091 28 6 -0.000000091 -0.000000772 0.000000830 29 6 0.000000428 0.000002761 0.000000980 30 6 0.000000168 0.000001491 0.000001270 31 6 -0.000000123 0.000002423 0.000002150 32 1 -0.000000018 -0.000001749 -0.000003297 33 1 -0.000000288 -0.000001994 0.000001995 34 1 -0.000000350 -0.000003400 0.000000447 35 1 0.000000391 0.000002773 -0.000003035 36 1 0.000000399 0.000002140 -0.000004286 37 1 0.000000311 0.000001076 -0.000005382 38 1 0.000000138 0.000001954 0.000002163 39 1 0.000000369 0.000003901 0.000000007 40 1 -0.000000092 -0.000001826 -0.000003029 41 1 0.000000498 0.000004812 -0.000000990 42 1 -0.000000482 -0.000004033 0.000002550 43 1 -0.000000453 -0.000005064 -0.000001032 44 1 -0.000000123 0.000001258 0.000006806 45 1 -0.000000381 -0.000003542 0.000000144 46 1 0.000000239 0.000002698 -0.000000143 47 1 -0.000000271 -0.000001780 0.000001334 48 1 0.000000388 0.000004483 0.000001129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006806 RMS 0.000002062 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 0.000000043 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 20 21 72 Trust test= 0.00D+00 RLast= 1.77D-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 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00292 0.00417 0.00551 Eigenvalues --- 0.00729 0.00980 0.01362 0.01429 0.01529 Eigenvalues --- 0.01577 0.01805 0.01915 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02425 Eigenvalues --- 0.02466 0.02504 0.02862 0.03736 0.04013 Eigenvalues --- 0.04914 0.05009 0.05179 0.05486 0.05629 Eigenvalues --- 0.05679 0.05853 0.06541 0.06819 0.07096 Eigenvalues --- 0.07938 0.08131 0.08426 0.09291 0.12624 Eigenvalues --- 0.14347 0.14646 0.15531 0.15979 0.15998 Eigenvalues --- 0.16001 0.16007 0.16010 0.16018 0.16025 Eigenvalues --- 0.16053 0.16054 0.16145 0.16392 0.17304 Eigenvalues --- 0.17706 0.19384 0.19446 0.20324 0.21875 Eigenvalues --- 0.22467 0.22747 0.23276 0.23784 0.23919 Eigenvalues --- 0.24298 0.24329 0.24844 0.24960 0.24984 Eigenvalues --- 0.25094 0.25716 0.26000 0.26637 0.27034 Eigenvalues --- 0.27779 0.29232 0.29473 0.30485 0.31979 Eigenvalues --- 0.32566 0.32942 0.33810 0.34212 0.34468 Eigenvalues --- 0.34528 0.34575 0.34614 0.35041 0.35295 Eigenvalues --- 0.35366 0.35376 0.35421 0.35545 0.35594 Eigenvalues --- 0.35662 0.35876 0.35932 0.36214 0.36749 Eigenvalues --- 0.37297 0.41622 0.41927 0.42205 0.42646 Eigenvalues --- 0.43200 0.43519 0.44863 0.45339 0.45906 Eigenvalues --- 0.46513 0.46679 0.46932 0.47295 0.47551 Eigenvalues --- 0.47916 0.48336 0.48826 0.50644 0.51269 Eigenvalues --- 0.52365 0.53064 0.55068 0.55296 0.60050 Eigenvalues --- 0.62494 0.63450 1.22079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.08529520D-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= 1.32830358D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000538 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 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0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.641662D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992501 -1.519585 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255498 1.996878 0.865945 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029991 2.790302 -0.216732 8 7 0 -3.936929 3.410367 0.845888 9 7 0 8.793499 0.589425 -1.734732 10 6 0 -1.523647 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033546 0.123076 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398354 2.372218 1.469226 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795931 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173475 26 6 0 5.138160 -0.428333 1.262852 27 6 0 4.130930 -0.412516 -0.931876 28 6 0 6.369392 -0.129022 0.707638 29 6 0 5.357838 -0.113190 -1.499509 30 6 0 6.490292 0.031070 -0.682842 31 6 0 7.754767 0.337876 -1.259976 32 1 0 -1.481427 -1.970428 1.006732 33 1 0 -0.386719 1.149852 1.197310 34 1 0 -1.753143 0.369437 2.022095 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751780 -2.572784 -1.400850 37 1 0 -0.343380 -3.382355 -0.695411 38 1 0 -1.066911 1.333380 -1.264873 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367667 0.874755 41 1 0 -5.107012 -0.188739 -3.168408 42 1 0 -3.781569 1.871231 2.347615 43 1 0 3.091540 -1.057680 3.209262 44 1 0 -3.188795 4.403062 -0.906443 45 1 0 5.064400 -0.547708 2.339266 46 1 0 3.252312 -0.524460 -1.557673 47 1 0 7.243064 -0.017195 1.340812 48 1 0 5.449592 0.010669 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943793 7 N 5.806093 4.560958 6.340225 2.860175 1.361090 8 N 6.986250 4.555407 5.835245 4.800086 2.196716 9 N 9.349465 12.932339 15.822717 9.618485 11.437866 10 C 3.770000 2.880339 5.669311 1.412115 2.464649 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970322 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763888 3.429827 5.732158 4.209024 1.345714 22 C 1.710461 6.013591 10.140196 5.030988 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932059 5.056357 6.174714 4.065196 2.089829 26 C 4.688126 8.733158 12.415590 6.487235 7.791365 27 C 4.985196 8.161009 11.110125 5.011767 7.058597 28 C 6.063033 10.023994 13.530394 7.444161 8.884438 29 C 6.297778 9.528036 12.337698 6.194307 8.246857 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182724 11.783209 14.765584 8.563175 10.367123 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170873 3.894379 7.418071 2.544188 2.078363 34 H 3.159273 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901495 2.519171 5.198592 36 H 4.846536 3.917977 5.432953 3.122846 5.125808 37 H 3.965152 4.653498 7.072332 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880187 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636792 2.990636 5.760682 4.855304 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588799 44 H 7.884881 6.059230 6.604786 4.669154 3.130835 45 H 4.405428 8.662064 12.625276 6.919265 7.888377 46 H 4.927606 7.578858 10.211584 4.179187 6.524342 47 H 6.756441 10.859644 14.509746 8.451436 9.721351 48 H 7.127399 10.037102 12.483144 6.418971 8.668493 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148817 13.292145 0.000000 10 C 3.259168 2.981869 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605849 1.545998 13 C 4.680331 3.328749 4.134560 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253064 12.993421 2.566595 17 C 5.484095 3.631048 4.467598 12.256571 2.548475 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024722 4.696084 14.280176 3.858789 20 C 6.819274 4.603294 4.892104 13.600015 3.841542 21 C 6.175852 2.211259 1.325280 12.731260 3.512918 22 C 2.318807 6.444813 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452589 6.937158 8.888709 5.399724 5.566856 25 C 6.593356 1.327941 1.355612 12.340845 4.068920 26 C 3.742588 7.995697 9.862389 4.835581 6.806983 27 C 2.837170 6.980431 9.103033 4.836116 5.720667 28 C 4.878959 8.940164 10.898011 3.515342 7.934957 29 C 4.221680 8.040883 10.213179 3.514650 7.021094 30 C 5.078938 8.968045 11.067230 2.592875 8.036575 31 C 6.469144 10.141215 12.270722 1.169459 9.362333 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110526 2.718628 4.223437 9.653359 2.161684 34 H 4.064623 3.309015 3.924237 11.197937 2.202371 35 H 2.751560 5.345385 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754318 11.014262 2.759547 37 H 3.183875 6.416813 7.837747 10.016875 3.494605 38 H 3.847877 2.036846 4.123856 9.899592 1.933668 39 H 5.242336 3.560175 4.832847 11.546662 2.715847 40 H 7.614630 5.835358 5.195040 15.125445 4.720079 41 H 7.550462 5.201455 5.516995 13.995898 4.713407 42 H 6.478839 3.238610 2.155982 13.283107 3.897698 43 H 3.361847 7.264604 8.657271 7.724531 5.755565 44 H 7.321437 2.102266 2.148445 12.601796 4.909997 45 H 4.100890 8.246563 9.945876 5.638858 7.038923 46 H 2.460554 6.378753 8.540793 5.654808 5.005807 47 H 5.844778 9.813131 11.704075 3.497258 8.886351 48 H 4.853571 8.320130 10.552558 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406081 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639587 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686682 8.310123 6.611291 4.721901 27 C 5.226541 6.042650 7.130993 5.283539 4.131420 28 C 7.355512 7.864165 9.434608 7.671556 5.972226 29 C 6.590226 7.322478 8.409752 6.556355 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920468 9.489957 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173257 5.056533 3.427956 5.630722 6.493327 41 H 5.620949 5.718601 3.426271 5.353908 7.006904 42 H 4.941145 2.866207 3.708799 6.203543 5.551299 43 H 4.942766 5.336149 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752562 8.532904 6.953678 4.842992 46 H 4.581351 5.543491 6.331371 4.472239 3.732724 47 H 8.292673 8.714800 10.397281 8.667362 6.866172 48 H 7.060264 7.833652 8.699382 6.854884 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127916 6.923522 4.113617 4.742118 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128954 7.413987 5.155742 4.760373 26 C 9.123564 9.107739 2.503404 10.489832 10.477927 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335560 10.121417 3.772486 11.691092 11.500315 29 C 9.522873 8.802423 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724657 4.237560 5.202144 35 H 4.539352 3.777871 4.083896 5.555849 4.933736 36 H 3.349693 2.966040 5.334029 4.133216 3.812908 37 H 4.556413 4.597007 4.285214 5.520690 5.550461 38 H 3.973921 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307301 4.621233 7.160113 3.950652 5.121865 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447493 4.658551 8.147611 5.912387 5.173678 45 H 9.206792 9.460040 2.733649 10.582460 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042702 47 H 11.247789 11.132235 4.647639 12.615165 12.512766 48 H 9.894482 8.925786 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218622 8.240858 0.000000 26 C 8.986532 3.010136 11.079748 1.404559 9.261218 27 C 8.379149 3.777843 9.802797 1.404032 8.284847 28 C 10.111631 4.392845 12.196991 2.426376 10.191837 29 C 9.574003 4.954290 11.044420 2.426678 9.309573 30 C 10.387381 5.210117 12.189878 2.806850 10.221502 31 C 11.661012 6.609103 13.463825 4.230265 11.360634 32 H 4.769390 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650191 4.433256 5.189380 6.035044 4.135252 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299431 6.363401 6.446796 37 H 6.865394 4.714487 5.933715 5.295837 7.529689 38 H 3.740334 5.586768 5.064185 5.680000 3.226884 39 H 4.612227 7.203450 3.373450 7.386033 4.188985 40 H 4.580898 8.529222 2.162871 10.014058 5.866171 41 H 5.566476 9.384011 2.144896 9.807552 5.255285 42 H 1.081392 6.871799 4.810560 8.371954 3.148959 43 H 7.543914 1.080710 9.798239 2.938109 8.440322 44 H 3.132419 8.506094 5.763711 8.848844 1.081007 45 H 8.994506 2.702872 11.293049 2.164293 9.476083 46 H 7.860293 4.051100 8.925170 2.148091 7.682231 47 H 10.907134 5.049339 13.172448 3.409734 11.037115 48 H 10.010303 5.899637 11.225780 3.410383 9.555903 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746238 5.232931 6.893499 6.470552 7.216641 34 H 6.978749 6.630211 8.243290 7.949885 8.682475 35 H 6.243821 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527505 5.375436 7.590391 6.621019 7.638763 38 H 6.927910 5.493322 7.831221 6.589766 7.690649 39 H 8.742519 7.056204 9.650285 8.145991 9.392191 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164991 9.507456 12.113428 10.597359 11.862706 42 H 9.275035 8.864435 10.475331 10.112717 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868455 8.761781 10.700653 9.684689 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058496 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487163 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560994 3.493459 3.464484 39 H 10.550664 4.310622 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013255 5.809567 6.567533 6.204943 5.485712 42 H 12.184127 4.674074 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584695 5.188157 5.963969 44 H 11.679566 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822410 6.886264 6.743325 46 H 4.593947 5.574520 4.861666 6.218389 3.671028 47 H 2.674325 8.946702 7.719856 9.030247 8.213129 48 H 2.673213 8.048687 7.041219 8.551432 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647604 2.381580 0.000000 40 H 4.947232 6.184765 5.997772 4.953095 0.000000 41 H 4.479454 6.245566 4.718337 2.499416 4.300262 42 H 6.157947 6.977200 4.550683 5.269997 4.180372 43 H 6.856123 5.696425 6.559555 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557408 6.651523 45 H 8.034283 6.818253 7.356716 9.205902 11.167299 46 H 5.409359 4.673334 4.710944 6.088202 9.580725 47 H 9.744485 8.545446 8.813021 10.686978 13.296085 48 H 7.740087 6.971234 6.776925 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466322 4.165387 9.284468 0.000000 45 H 11.572421 9.170741 2.215658 10.156769 0.000000 46 H 8.519710 8.394408 4.799358 8.135873 4.297713 47 H 13.148645 11.230421 4.669997 11.550434 2.454574 48 H 10.575237 10.625100 6.335721 9.833296 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594233 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 3101.9882182206 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3038 1892. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000293 -0.000004176 -0.000002202 2 9 -0.000000265 -0.000003030 -0.000002197 3 9 0.000000177 0.000001999 -0.000002607 4 8 0.000000150 0.000001902 0.000000689 5 7 -0.000000450 -0.000001610 0.000003218 6 7 -0.000000163 -0.000000265 -0.000001362 7 7 -0.000000016 0.000000067 0.000004413 8 7 -0.000000327 -0.000001716 0.000005128 9 7 0.000000178 0.000003315 0.000002616 10 6 -0.000000093 0.000000018 -0.000000285 11 6 0.000000102 -0.000000457 -0.000002332 12 6 -0.000000235 -0.000001861 0.000001297 13 6 -0.000000058 0.000000550 -0.000000981 14 6 0.000000288 0.000001496 -0.000003860 15 6 -0.000000143 -0.000001446 -0.000001756 16 6 0.000000130 -0.000000929 -0.000001847 17 6 0.000000460 0.000002648 -0.000000431 18 6 -0.000000017 -0.000001562 -0.000000651 19 6 0.000000104 -0.000000570 -0.000002249 20 6 0.000000411 0.000003215 -0.000001299 21 6 -0.000000226 -0.000002634 0.000003359 22 6 -0.000000421 -0.000003758 -0.000001118 23 6 0.000000249 0.000001540 -0.000001997 24 6 -0.000000041 -0.000000524 -0.000000129 25 6 -0.000000377 0.000000197 0.000005580 26 6 -0.000000065 -0.000001766 0.000000405 27 6 0.000000168 0.000001763 0.000000055 28 6 -0.000000119 -0.000000793 0.000000900 29 6 0.000000352 0.000002761 0.000000940 30 6 0.000000089 0.000001472 0.000001324 31 6 0.000000196 0.000002494 0.000001993 32 1 -0.000000024 -0.000001748 -0.000003298 33 1 -0.000000294 -0.000002012 0.000001987 34 1 -0.000000342 -0.000003401 0.000000461 35 1 0.000000392 0.000002772 -0.000003036 36 1 0.000000398 0.000002136 -0.000004287 37 1 0.000000311 0.000001078 -0.000005385 38 1 0.000000128 0.000001941 0.000002164 39 1 0.000000364 0.000003911 -0.000000004 40 1 -0.000000095 -0.000001825 -0.000003030 41 1 0.000000496 0.000004809 -0.000000982 42 1 -0.000000502 -0.000004062 0.000002564 43 1 -0.000000455 -0.000005057 -0.000001037 44 1 -0.000000117 0.000001253 0.000006811 45 1 -0.000000384 -0.000003526 0.000000138 46 1 0.000000242 0.000002687 -0.000000137 47 1 -0.000000254 -0.000001772 0.000001356 48 1 0.000000389 0.000004477 0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006811 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000038 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 20 21 73 Trust test= 0.00D+00 RLast= 1.79D-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 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00292 0.00419 0.00551 Eigenvalues --- 0.00730 0.00981 0.01359 0.01429 0.01529 Eigenvalues --- 0.01577 0.01805 0.01916 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02128 0.02151 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02426 Eigenvalues --- 0.02467 0.02503 0.02862 0.03740 0.04013 Eigenvalues --- 0.04914 0.05009 0.05172 0.05488 0.05628 Eigenvalues --- 0.05679 0.05852 0.06542 0.06818 0.07096 Eigenvalues --- 0.07946 0.08133 0.08419 0.09287 0.12635 Eigenvalues --- 0.14335 0.14660 0.15547 0.15978 0.15998 Eigenvalues --- 0.16001 0.16008 0.16012 0.16019 0.16024 Eigenvalues --- 0.16053 0.16066 0.16163 0.16388 0.17327 Eigenvalues --- 0.17707 0.19400 0.19434 0.20363 0.21874 Eigenvalues --- 0.22468 0.22750 0.23275 0.23783 0.23954 Eigenvalues --- 0.24300 0.24325 0.24826 0.24963 0.24981 Eigenvalues --- 0.25093 0.25716 0.25999 0.26646 0.26981 Eigenvalues --- 0.27763 0.29243 0.29476 0.30458 0.31898 Eigenvalues --- 0.32553 0.32957 0.33851 0.34219 0.34466 Eigenvalues --- 0.34526 0.34574 0.34615 0.35043 0.35302 Eigenvalues --- 0.35358 0.35378 0.35423 0.35545 0.35591 Eigenvalues --- 0.35662 0.35899 0.35931 0.36225 0.36757 Eigenvalues --- 0.37382 0.41599 0.41972 0.42225 0.42763 Eigenvalues --- 0.43301 0.43596 0.44867 0.45347 0.45644 Eigenvalues --- 0.46301 0.46674 0.46917 0.47324 0.47548 Eigenvalues --- 0.47943 0.48262 0.48822 0.50690 0.51226 Eigenvalues --- 0.52312 0.53065 0.54968 0.55315 0.60155 Eigenvalues --- 0.62493 0.63441 1.22084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.33753038D-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= 1.32360826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89786 -0.00000 0.00000 -0.00000 -0.00000 1.89786 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D2 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13643 -0.00000 0.00000 0.00000 0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 -0.00000 -0.00000 -2.87903 D6 -0.80396 -0.00000 0.00000 -0.00000 -0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 -0.00000 -0.00000 1.31909 D8 3.00415 0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 0.00000 0.00000 0.00000 0.00000 0.01596 D10 -1.03730 -0.00000 0.00000 -0.00000 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3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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 0.000003 0.000004 YES Predicted change in Energy=-5.554497D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457128 2.590300 2 9 0 -3.561219 -1.044534 1.720197 3 9 0 -6.948468 -0.992502 -1.519590 4 8 0 -0.807965 0.396978 -1.196142 5 7 0 -2.255500 1.996878 0.865948 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029993 2.790303 -0.216729 8 7 0 -3.936931 3.410366 0.845892 9 7 0 8.793500 0.589421 -1.734735 10 6 0 -1.523647 -0.146201 -0.106727 11 6 0 -0.842412 -1.501571 0.249885 12 6 0 -1.426840 0.829496 1.088579 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411119 -0.971223 15 6 0 0.517002 -1.309898 0.857778 16 6 0 -3.939267 -0.822876 0.435768 17 6 0 -3.439740 -0.164642 -1.786895 18 6 0 2.689730 -0.895493 1.030518 19 6 0 -5.271988 -1.033545 0.123074 20 6 0 -4.766594 -0.363462 -2.154540 21 6 0 -3.398356 2.372216 1.469229 22 6 0 2.417463 -1.094119 2.365327 23 6 0 -5.661034 -0.795932 -1.187261 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067701 3.617780 -0.173471 26 6 0 5.138161 -0.428330 1.262852 27 6 0 4.130931 -0.412519 -0.931877 28 6 0 6.369392 -0.129020 0.707637 29 6 0 5.357839 -0.113195 -1.499511 30 6 0 6.490292 0.031068 -0.682843 31 6 0 7.754768 0.337873 -1.259978 32 1 0 -1.481427 -1.970427 1.006732 33 1 0 -0.386720 1.149853 1.197311 34 1 0 -1.753143 0.369437 2.022096 35 1 0 -0.119315 -1.965823 -1.733875 36 1 0 -1.751780 -2.572784 -1.400849 37 1 0 -0.343379 -3.382354 -0.695411 38 1 0 -1.066912 1.333381 -1.264871 39 1 0 -2.718391 0.168887 -2.525224 40 1 0 -5.976047 -1.367666 0.874752 41 1 0 -5.107008 -0.188740 -3.168411 42 1 0 -3.781570 1.871228 2.347618 43 1 0 3.091540 -1.057678 3.209263 44 1 0 -3.188799 4.403063 -0.906439 45 1 0 5.064400 -0.547702 2.339266 46 1 0 3.252312 -0.524466 -1.557674 47 1 0 7.243064 -0.017192 1.340811 48 1 0 5.449593 0.010662 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428365 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498562 4.261854 6.304050 0.000000 5 N 4.899376 3.418308 6.054017 2.984502 0.000000 6 N 2.573581 5.381997 8.719533 3.123797 4.943794 7 N 5.806092 4.560954 6.340224 2.860176 1.361090 8 N 6.986249 4.555403 5.835246 4.800087 2.196716 9 N 9.349465 12.932340 15.822715 9.618485 11.437870 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909725 6.372644 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372760 2.817501 5.004255 15 C 1.755827 4.176849 7.841292 2.981200 4.315275 16 C 5.209458 1.357133 3.592699 3.735803 3.312270 17 C 6.203068 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290646 9.970321 4.343083 5.731334 19 C 6.531899 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582591 21 C 5.763886 3.429823 5.732159 4.209025 1.345714 22 C 1.710460 6.013592 10.140196 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678381 11.131057 5.174413 6.774636 25 C 6.932058 5.056353 6.174714 4.065197 2.089829 26 C 4.688127 8.733159 12.415589 6.487234 7.791366 27 C 4.985196 8.161011 11.110124 5.011768 7.058602 28 C 6.063034 10.023995 13.530393 7.444160 8.884440 29 C 6.297778 9.528037 12.337697 6.194308 8.246861 30 C 6.763945 10.390591 13.503633 7.325430 9.096814 31 C 8.182725 11.783210 14.765582 8.563175 10.367126 32 H 2.792926 2.385759 6.101408 3.303152 4.044566 33 H 3.170873 3.894379 7.418071 2.544187 2.078363 34 H 3.159271 2.315080 6.433492 3.354278 2.058545 35 H 4.442131 4.962468 6.901493 2.519171 5.198592 36 H 4.846536 3.917978 5.432951 3.122848 5.125808 37 H 3.965152 4.653500 7.072331 3.840563 5.918630 38 H 5.098156 4.559241 6.329875 0.973975 2.528509 39 H 6.396866 4.495147 4.500408 2.338420 3.880188 40 H 6.952790 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402229 42 H 5.636790 2.990632 5.760684 4.855304 2.130734 43 H 2.444027 6.817381 11.098110 6.060508 6.588798 44 H 7.884879 6.059226 6.604785 4.669155 3.130835 45 H 4.405429 8.662065 12.625276 6.919263 7.888376 46 H 4.927606 7.578860 10.211583 4.179189 6.524347 47 H 6.756442 10.859645 14.509745 8.451435 9.721352 48 H 7.127399 10.037104 12.483142 6.418973 8.668498 6 7 8 9 10 6 N 0.000000 7 N 5.281843 0.000000 8 N 7.123634 2.269373 0.000000 9 N 7.620403 11.148821 13.292149 0.000000 10 C 3.259169 2.981869 4.402340 10.470676 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659955 2.431540 3.608372 10.605851 1.545998 13 C 4.680330 3.328748 4.134560 11.885782 1.529509 14 C 2.976472 5.407151 6.876436 10.042552 2.541766 15 C 1.301291 4.945037 6.489881 8.878567 2.539430 16 C 5.548574 4.138373 4.253062 12.993422 2.566595 17 C 5.484093 3.631048 4.467600 12.256569 2.548474 18 C 1.377936 6.116903 7.904881 6.863498 4.428014 19 C 6.872886 5.024720 4.696082 14.280176 3.858789 20 C 6.819273 4.603294 4.892106 13.600013 3.841542 21 C 6.175853 2.211259 1.325280 12.731264 3.512918 22 C 2.318807 6.444813 7.935830 7.765221 4.747836 23 C 7.395684 5.194947 4.979878 14.531087 4.325238 24 C 2.452589 6.937160 8.888711 5.399724 5.566856 25 C 6.593358 1.327941 1.355612 12.340850 4.068921 26 C 3.742588 7.995698 9.862390 4.835581 6.806983 27 C 2.837170 6.980436 9.103038 4.836116 5.720668 28 C 4.878959 8.940167 10.898013 3.515342 7.934957 29 C 4.221680 8.040888 10.213185 3.514650 7.021095 30 C 5.078939 8.968049 11.067234 2.592875 8.036576 31 C 6.469144 10.141219 12.270726 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110528 2.718627 4.223437 9.653362 2.161684 34 H 4.064623 3.309014 3.924237 11.197939 2.202371 35 H 2.751559 5.345386 7.080452 9.271868 2.816165 36 H 4.023483 5.499294 6.754318 11.014261 2.759547 37 H 3.183874 6.416813 7.837747 10.016873 3.494605 38 H 3.847878 2.036847 4.123857 9.899594 1.933668 39 H 5.242334 3.560177 4.832851 11.546660 2.715846 40 H 7.614630 5.835355 5.195037 15.125446 4.720079 41 H 7.550460 5.201456 5.516998 13.995895 4.713406 42 H 6.478840 3.238610 2.155982 13.283110 3.897698 43 H 3.361848 7.264604 8.657271 7.724532 5.755564 44 H 7.321439 2.102267 2.148445 12.601802 4.909997 45 H 4.100890 8.246563 9.945875 5.638858 7.038923 46 H 2.460554 6.378760 8.540799 5.654808 5.005808 47 H 5.844778 9.813132 11.704076 3.497258 8.886351 48 H 4.853571 8.320137 10.552565 3.495725 7.398333 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077138 1.395127 3.822404 4.502623 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842985 5.841967 20 C 4.740860 4.805717 2.441078 4.652640 6.155175 21 C 4.798528 2.532144 3.406081 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164981 6.527977 24 C 4.932263 5.639588 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686683 8.310123 6.611291 4.721901 27 C 5.226541 6.042653 7.130993 5.283538 4.131420 28 C 7.355512 7.864166 9.434608 7.671555 5.972226 29 C 6.590226 7.322481 8.409752 6.556353 5.515669 30 C 7.549007 8.152079 9.487564 7.655856 6.312836 31 C 8.920467 9.489959 10.793055 8.952050 7.719151 32 H 1.095894 2.801651 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733282 1.090680 2.894288 4.204528 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692710 3.768527 3.741837 39 H 3.743121 3.894108 2.131559 3.592659 4.909101 40 H 5.173257 5.056533 3.427956 5.630722 6.493328 41 H 5.620948 5.718602 3.426271 5.353906 7.006903 42 H 4.941144 2.866207 3.708799 6.203543 5.551298 43 H 4.942766 5.336148 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234433 7.034439 45 H 6.337649 6.752561 8.532904 6.953678 4.842992 46 H 4.581350 5.543494 6.331371 4.472237 3.732724 47 H 8.292673 8.714800 10.397280 8.667362 6.866172 48 H 7.060263 7.833656 8.699382 6.854881 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401358 4.127918 6.923523 4.113617 4.742120 22 C 6.648668 7.239594 1.376698 8.009934 8.519022 23 C 2.366313 2.385841 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287157 9.147580 25 C 4.566204 4.128955 7.413989 5.155740 4.760374 26 C 9.123564 9.107737 2.503405 10.489832 10.477926 27 C 8.195543 7.622831 2.482200 9.482272 8.981272 28 C 10.335560 10.121415 3.772486 11.691092 11.500313 29 C 9.522873 8.802422 3.759234 10.792268 10.148686 30 C 10.524078 9.993136 4.270644 11.837827 11.359534 31 C 11.873219 11.218163 5.694047 13.171560 12.572852 32 H 2.771976 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698081 5.457753 5.719119 34 H 2.952488 4.199794 4.724657 4.237561 5.202145 35 H 4.539352 3.777868 4.083896 5.555848 4.933733 36 H 3.349693 2.966039 5.334028 4.133215 3.812906 37 H 4.556414 4.597006 4.285213 5.520690 5.550459 38 H 3.973920 2.854277 4.934476 5.021096 4.166345 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412889 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307300 4.621235 7.160113 3.950652 5.121868 43 H 7.561722 8.271440 2.221415 8.914805 9.539527 44 H 5.447491 4.658552 8.147613 5.912384 5.173678 45 H 9.206793 9.460039 2.733649 10.582460 10.810951 46 H 7.468713 6.705638 2.674490 8.703320 8.042700 47 H 11.247789 11.132233 4.647639 12.615166 12.512764 48 H 9.894482 8.925784 4.628871 11.104676 10.231613 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713153 8.830172 0.000000 24 C 8.026604 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240861 0.000000 26 C 8.986532 3.010136 11.079747 1.404559 9.261220 27 C 8.379153 3.777843 9.802796 1.404032 8.284853 28 C 10.111632 4.392846 12.196991 2.426376 10.191839 29 C 9.574007 4.954290 11.044419 2.426678 9.309579 30 C 10.387384 5.210117 12.189877 2.806850 10.221506 31 C 11.661015 6.609104 13.463824 4.230265 11.360639 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261604 3.776654 6.106608 4.770199 3.893247 34 H 2.650191 4.433256 5.189381 6.035045 4.135252 35 H 6.311146 4.898834 5.690175 4.866032 6.504188 36 H 5.949923 5.809744 4.299430 6.363400 6.446797 37 H 6.865393 4.714487 5.933714 5.295836 7.529690 38 H 3.740336 5.586767 5.064184 5.680001 3.226885 39 H 4.612229 7.203449 3.373450 7.386031 4.188989 40 H 4.580896 8.529224 2.162871 10.014059 5.866167 41 H 5.566479 9.384010 2.144896 9.807550 5.255287 42 H 1.081392 6.871799 4.810561 8.371956 3.148958 43 H 7.543914 1.080710 9.798239 2.938109 8.440322 44 H 3.132419 8.506094 5.763710 8.848847 1.081007 45 H 8.994505 2.702873 11.293049 2.164293 9.476083 46 H 7.860298 4.051100 8.925170 2.148091 7.682238 47 H 10.907134 5.049339 13.172447 3.409734 11.037117 48 H 10.010308 5.899638 11.225779 3.410383 9.555911 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138716 8.069424 7.517055 8.391004 33 H 5.746239 5.232935 6.893500 6.470555 7.216644 34 H 6.978749 6.630213 8.243290 7.949887 8.682477 35 H 6.243821 4.595709 7.172039 5.786741 6.984207 36 H 7.691896 6.284342 8.739058 7.523695 8.673369 37 H 6.527505 5.375433 7.590390 6.621016 7.638761 38 H 6.927910 5.493325 7.831221 6.589769 7.690650 39 H 8.742516 7.056203 9.650282 8.145989 9.392189 40 H 11.160582 10.311508 12.408547 11.647651 12.640892 41 H 11.164989 9.507454 12.113426 10.597356 11.862704 42 H 9.275036 8.864438 10.475332 10.112721 10.866510 43 H 2.893657 4.318055 4.226684 5.310434 5.280660 44 H 9.868457 8.761787 10.700656 9.684695 10.623047 45 H 1.085522 3.404411 2.130848 3.874417 3.391355 46 H 3.394264 1.084493 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873862 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542915 3.312228 0.000000 34 H 10.058497 2.565103 1.776635 0.000000 35 H 8.217832 3.060441 4.286117 4.714886 0.000000 36 H 9.943149 2.496472 4.740449 4.513670 1.773203 37 H 8.929658 2.487164 4.911738 4.842335 1.770642 38 H 8.877674 4.030776 2.560993 3.493459 3.464485 39 H 10.550661 4.310621 4.500695 4.652961 3.455201 40 H 14.000043 4.536777 6.138609 4.708168 6.439257 41 H 13.013252 5.809567 6.567533 6.204945 5.485709 42 H 12.184130 4.674072 3.656309 2.544772 6.692807 43 H 6.608129 5.157158 4.584695 5.188156 5.963969 44 H 11.679572 6.869986 4.781295 5.187250 7.118222 45 H 4.580052 6.829908 5.822410 6.886263 6.743325 46 H 4.593948 5.574520 4.861671 6.218392 3.671025 47 H 2.674325 8.946703 7.719857 9.030247 8.213129 48 H 2.673213 8.048686 7.041224 8.551434 5.968592 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647603 2.381579 0.000000 40 H 4.947231 6.184766 5.997770 4.953095 0.000000 41 H 4.479453 6.245564 4.718336 2.499416 4.300262 42 H 6.157946 6.977199 4.550684 5.270000 4.180371 43 H 6.856123 5.696425 6.559555 8.254943 9.368413 44 H 7.139461 8.291783 3.748843 4.557411 6.651519 45 H 8.034284 6.818253 7.356715 9.205900 11.167300 46 H 5.409357 4.673330 4.710948 6.088201 9.580725 47 H 9.744484 8.545445 8.813020 10.686975 13.296085 48 H 7.740085 6.971230 6.776929 8.169659 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035464 0.000000 43 H 10.423337 7.520676 0.000000 44 H 5.466325 4.165387 9.284467 0.000000 45 H 11.572420 9.170740 2.215659 10.156769 0.000000 46 H 8.519708 8.394412 4.799359 8.135881 4.297713 47 H 13.148643 11.230421 4.669998 11.550435 2.454574 48 H 10.575235 10.625105 6.335721 9.833305 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882376614 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3244 562. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3676 2957. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 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 -0.000000420 -0.000004223 -0.000001902 2 9 -0.000000203 -0.000003077 -0.000002000 3 9 0.000000417 0.000002030 -0.000002534 4 8 0.000000204 0.000001844 0.000000663 5 7 -0.000000221 -0.000001595 0.000003011 6 7 0.000000249 -0.000000219 -0.000001137 7 7 -0.000000126 0.000000307 0.000004291 8 7 -0.000000337 -0.000001643 0.000005056 9 7 0.000000307 0.000003344 0.000002550 10 6 0.000000093 0.000000087 -0.000000314 11 6 -0.000000011 -0.000000509 -0.000002472 12 6 -0.000000258 -0.000001885 0.000001293 13 6 0.000000202 0.000000604 -0.000000933 14 6 0.000000301 0.000001482 -0.000003882 15 6 0.000000080 -0.000001361 -0.000001892 16 6 -0.000000185 -0.000001036 -0.000001721 17 6 0.000000161 0.000002679 -0.000000838 18 6 -0.000000213 -0.000001537 -0.000000947 19 6 -0.000000041 -0.000000545 -0.000002461 20 6 0.000000313 0.000003148 -0.000001108 21 6 -0.000000512 -0.000002595 0.000003559 22 6 -0.000000265 -0.000003714 -0.000001343 23 6 0.000000248 0.000001566 -0.000002078 24 6 -0.000000095 -0.000000542 -0.000000076 25 6 -0.000000172 -0.000000009 0.000005598 26 6 -0.000000314 -0.000001788 0.000000285 27 6 0.000000139 0.000001713 0.000000280 28 6 -0.000000134 -0.000000796 0.000001104 29 6 0.000000154 0.000002708 0.000000872 30 6 0.000000144 0.000001490 0.000001253 31 6 0.000000124 0.000002479 0.000002041 32 1 -0.000000108 -0.000001778 -0.000003221 33 1 -0.000000250 -0.000002010 0.000001982 34 1 -0.000000373 -0.000003469 0.000000555 35 1 0.000000403 0.000002798 -0.000003028 36 1 0.000000356 0.000002140 -0.000004289 37 1 0.000000311 0.000001081 -0.000005364 38 1 0.000000097 0.000001967 0.000002211 39 1 0.000000413 0.000003913 0.000000017 40 1 -0.000000053 -0.000001818 -0.000003022 41 1 0.000000539 0.000004807 -0.000000934 42 1 -0.000000530 -0.000004106 0.000002653 43 1 -0.000000489 -0.000005070 -0.000001038 44 1 -0.000000126 0.000001230 0.000006833 45 1 -0.000000350 -0.000003530 0.000000109 46 1 0.000000320 0.000002713 -0.000000113 47 1 -0.000000206 -0.000001772 0.000001356 48 1 0.000000416 0.000004496 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006833 RMS 0.000002061 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 0.000000040 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 20 21 74 Trust test= 0.00D+00 RLast= 7.50D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00292 0.00418 0.00551 Eigenvalues --- 0.00732 0.00980 0.01354 0.01429 0.01528 Eigenvalues --- 0.01577 0.01805 0.01916 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02425 Eigenvalues --- 0.02466 0.02505 0.02865 0.03741 0.04013 Eigenvalues --- 0.04917 0.05010 0.05181 0.05488 0.05629 Eigenvalues --- 0.05679 0.05858 0.06536 0.06824 0.07095 Eigenvalues --- 0.07946 0.08132 0.08424 0.09296 0.12637 Eigenvalues --- 0.14363 0.14636 0.15556 0.15976 0.15999 Eigenvalues --- 0.16001 0.16007 0.16014 0.16019 0.16023 Eigenvalues --- 0.16053 0.16073 0.16156 0.16394 0.17318 Eigenvalues --- 0.17698 0.19355 0.19436 0.20318 0.21874 Eigenvalues --- 0.22464 0.22735 0.23265 0.23792 0.23950 Eigenvalues --- 0.24305 0.24321 0.24827 0.24964 0.24980 Eigenvalues --- 0.25097 0.25724 0.26001 0.26635 0.26993 Eigenvalues --- 0.27760 0.29238 0.29505 0.30524 0.31981 Eigenvalues --- 0.32453 0.32953 0.33880 0.34220 0.34469 Eigenvalues --- 0.34526 0.34574 0.34618 0.35045 0.35300 Eigenvalues --- 0.35359 0.35378 0.35423 0.35545 0.35591 Eigenvalues --- 0.35662 0.35904 0.35935 0.36208 0.36755 Eigenvalues --- 0.37302 0.41633 0.41971 0.42225 0.42741 Eigenvalues --- 0.43204 0.43646 0.44884 0.45372 0.45679 Eigenvalues --- 0.46590 0.46727 0.46912 0.47299 0.47563 Eigenvalues --- 0.47938 0.48274 0.48924 0.50677 0.51027 Eigenvalues --- 0.52374 0.53069 0.55000 0.55316 0.60212 Eigenvalues --- 0.62490 0.63459 1.22057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-9.42191342D-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= 1.32330581D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000276 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.149830D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044535 1.720198 3 9 0 -6.948470 -0.992500 -1.519584 4 8 0 -0.807966 0.396976 -1.196145 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600500 -1.023719 0.196345 7 7 0 -2.029990 2.790302 -0.216732 8 7 0 -3.936928 3.410366 0.845889 9 7 0 8.793499 0.589426 -1.734731 10 6 0 -1.523647 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939266 -0.822876 0.435770 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123077 20 6 0 -4.766597 -0.363461 -2.154537 21 6 0 -3.398353 2.372217 1.469226 22 6 0 2.417463 -1.094121 2.365326 23 6 0 -5.661036 -0.795931 -1.187257 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173474 26 6 0 5.138160 -0.428331 1.262853 27 6 0 4.130930 -0.412517 -0.931876 28 6 0 6.369391 -0.129020 0.707638 29 6 0 5.357838 -0.113191 -1.499509 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754767 0.337876 -1.259975 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149851 1.197309 34 1 0 -1.753141 0.369437 2.022095 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751780 -2.572784 -1.400851 37 1 0 -0.343380 -3.382355 -0.695412 38 1 0 -1.066911 1.333380 -1.264873 39 1 0 -2.718394 0.168887 -2.525224 40 1 0 -5.976046 -1.367666 0.874756 41 1 0 -5.107013 -0.188739 -3.168407 42 1 0 -3.781568 1.871230 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188794 4.403062 -0.906443 45 1 0 5.064398 -0.547705 2.339266 46 1 0 3.252312 -0.524463 -1.557673 47 1 0 7.243063 -0.017192 1.340814 48 1 0 5.449593 0.010667 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899376 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806093 4.560957 6.340226 2.860175 1.361090 8 N 6.986249 4.555406 5.835245 4.800086 2.196716 9 N 9.349465 12.932338 15.822717 9.618485 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372643 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981201 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343084 5.731332 19 C 6.531897 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582590 21 C 5.763887 3.429826 5.732158 4.209024 1.345714 22 C 1.710460 6.013589 10.140195 5.030988 5.799911 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678378 11.131057 5.174413 6.774632 25 C 6.932058 5.056357 6.174714 4.065196 2.089829 26 C 4.688126 8.733156 12.415589 6.487234 7.791363 27 C 4.985196 8.161009 11.110126 5.011767 7.058597 28 C 6.063033 10.023992 13.530394 7.444160 8.884436 29 C 6.297778 9.528035 12.337699 6.194307 8.246856 30 C 6.763945 10.390589 13.503635 7.325430 9.096810 31 C 8.182724 11.783208 14.765584 8.563175 10.367122 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170873 3.894379 7.418070 2.544188 2.078363 34 H 3.159271 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901496 2.519171 5.198592 36 H 4.846536 3.917978 5.432953 3.122846 5.125808 37 H 3.965152 4.653499 7.072333 3.840563 5.918630 38 H 5.098157 4.559242 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880187 40 H 6.952787 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765993 5.402228 42 H 5.636791 2.990635 5.760681 4.855303 2.130734 43 H 2.444027 6.817378 11.098108 6.060509 6.588798 44 H 7.884880 6.059230 6.604786 4.669154 3.130835 45 H 4.405428 8.662062 12.625275 6.919264 7.888374 46 H 4.927606 7.578858 10.211585 4.179188 6.524343 47 H 6.756441 10.859642 14.509745 8.451436 9.721349 48 H 7.127399 10.037102 12.483145 6.418972 8.668493 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148816 13.292144 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680331 3.328749 4.134559 11.885783 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253063 12.993421 2.566595 17 C 5.484095 3.631048 4.467597 12.256572 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024722 4.696083 14.280176 3.858789 20 C 6.819274 4.603295 4.892103 13.600016 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531089 4.325238 24 C 2.452588 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995695 9.862387 4.835581 6.806983 27 C 2.837169 6.980431 9.103033 4.836116 5.720667 28 C 4.878958 8.940163 10.898009 3.515342 7.934957 29 C 4.221679 8.040883 10.213179 3.514650 7.021094 30 C 5.078938 8.968044 11.067229 2.592875 8.036575 31 C 6.469144 10.141214 12.270721 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110525 2.718627 4.223437 9.653358 2.161683 34 H 4.064622 3.309015 3.924238 11.197935 2.202371 35 H 2.751560 5.345386 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837746 10.016875 3.494605 38 H 3.847877 2.036846 4.123855 9.899592 1.933668 39 H 5.242337 3.560176 4.832847 11.546663 2.715847 40 H 7.614630 5.835358 5.195039 15.125445 4.720079 41 H 7.550462 5.201456 5.516995 13.995899 4.713407 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264603 8.657270 7.724531 5.755564 44 H 7.321437 2.102266 2.148445 12.601795 4.909997 45 H 4.100889 8.246560 9.945872 5.638858 7.038922 46 H 2.460553 6.378754 8.540794 5.654808 5.005807 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320131 10.552559 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463752 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042649 7.130993 5.283539 4.131419 28 C 7.355512 7.864163 9.434608 7.671556 5.972226 29 C 6.590226 7.322478 8.409752 6.556354 5.515669 30 C 7.549007 8.152076 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353908 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752559 8.532903 6.953678 4.842991 46 H 4.581351 5.543491 6.331372 4.472238 3.732724 47 H 8.292673 8.714797 10.397280 8.667362 6.866172 48 H 7.060263 7.833652 8.699383 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401358 4.127915 6.923521 4.113617 4.742117 22 C 6.648667 7.239594 1.376697 8.009932 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779465 1.463897 9.287156 9.147581 25 C 4.566206 4.128954 7.413986 5.155742 4.760373 26 C 9.123563 9.107738 2.503404 10.489831 10.477927 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522873 8.802424 3.759234 10.792268 10.148688 30 C 10.524077 9.993139 4.270643 11.837827 11.359537 31 C 11.873219 11.218165 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724655 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555850 4.933736 36 H 3.349694 2.966040 5.334029 4.133217 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550461 38 H 3.973921 2.854279 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307300 4.621233 7.160112 3.950651 5.121865 43 H 7.561720 8.271441 2.221414 8.914803 9.539527 44 H 5.447493 4.658551 8.147610 5.912386 5.173678 45 H 9.206791 9.460040 2.733649 10.582459 10.810951 46 H 7.468713 6.705640 2.674490 8.703321 8.042703 47 H 11.247788 11.132234 4.647639 12.615165 12.512766 48 H 9.894482 8.925787 4.628870 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026601 2.531917 9.800241 0.000000 25 C 2.087876 7.663843 5.218622 8.240857 0.000000 26 C 8.986529 3.010135 11.079747 1.404559 9.261217 27 C 8.379149 3.777843 9.802797 1.404032 8.284847 28 C 10.111629 4.392845 12.196991 2.426376 10.191835 29 C 9.574003 4.954289 11.044421 2.426678 9.309573 30 C 10.387379 5.210116 12.189878 2.806850 10.221501 31 C 11.661011 6.609103 13.463825 4.230265 11.360633 32 H 4.769389 4.220787 4.864376 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770195 3.893246 34 H 2.650192 4.433254 5.189380 6.035042 4.135253 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299432 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295837 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226884 39 H 4.612227 7.203450 3.373450 7.386033 4.188986 40 H 4.580897 8.529221 2.162871 10.014058 5.866170 41 H 5.566476 9.384011 2.144896 9.807553 5.255285 42 H 1.081392 6.871798 4.810559 8.371953 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763712 8.848843 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476080 46 H 7.860294 4.051100 8.925171 2.148091 7.682233 47 H 10.907131 5.049339 13.172447 3.409733 11.037113 48 H 10.010303 5.899637 11.225781 3.410383 9.555904 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517055 8.391004 33 H 5.746236 5.232931 6.893497 6.470550 7.216640 34 H 6.978747 6.630210 8.243287 7.949883 8.682473 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527506 5.375435 7.590391 6.621019 7.638763 38 H 6.927909 5.493323 7.831220 6.589767 7.690649 39 H 8.742519 7.056205 9.650285 8.145992 9.392192 40 H 11.160579 10.311508 12.408545 11.647651 12.640892 41 H 11.164991 9.507457 12.113429 10.597360 11.862707 42 H 9.275033 8.864434 10.475329 10.112717 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761782 10.700651 9.684689 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286115 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487163 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464484 39 H 10.550665 4.310621 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439259 41 H 13.013256 5.809566 6.567533 6.204944 5.485713 42 H 12.184126 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584694 5.188155 5.963969 44 H 11.679566 6.869987 4.781295 5.187250 7.118221 45 H 4.580052 6.829907 5.822407 6.886261 6.743325 46 H 4.593947 5.574520 4.861665 6.218388 3.671027 47 H 2.674326 8.946702 7.719854 9.030244 8.213129 48 H 2.673213 8.048687 7.041219 8.551431 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718338 2.499416 4.300262 42 H 6.157947 6.977200 4.550683 5.269997 4.180370 43 H 6.856123 5.696425 6.559555 8.254945 9.368410 44 H 7.139460 8.291782 3.748841 4.557408 6.651522 45 H 8.034284 6.818253 7.356715 9.205902 11.167298 46 H 5.409358 4.673333 4.710945 6.088204 9.580725 47 H 9.744485 8.545446 8.813020 10.686978 13.296083 48 H 7.740087 6.971233 6.776926 8.169662 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423338 7.520675 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572421 9.170738 2.215658 10.156767 0.000000 46 H 8.519712 8.394409 4.799358 8.135875 4.297713 47 H 13.148645 11.230418 4.669996 11.550431 2.454574 48 H 10.575239 10.625100 6.335720 9.833297 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882911845 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1460 487. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 1 cycles NFock= 1 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 -0.000000320 -0.000004195 -0.000002228 2 9 -0.000000215 -0.000003045 -0.000002086 3 9 0.000000313 0.000002015 -0.000002563 4 8 0.000000102 0.000001872 0.000000712 5 7 -0.000000142 -0.000001511 0.000002918 6 7 -0.000000207 -0.000000302 -0.000001253 7 7 -0.000000308 0.000000229 0.000004473 8 7 -0.000000491 -0.000001502 0.000005062 9 7 0.000000230 0.000003320 0.000002588 10 6 0.000000055 0.000000015 -0.000000269 11 6 0.000000100 -0.000000476 -0.000002330 12 6 -0.000000215 -0.000001935 0.000001333 13 6 0.000000153 0.000000586 -0.000000950 14 6 0.000000306 0.000001518 -0.000003849 15 6 -0.000000191 -0.000001408 -0.000001836 16 6 -0.000000039 -0.000000984 -0.000001812 17 6 0.000000278 0.000002663 -0.000000653 18 6 -0.000000026 -0.000001539 -0.000000804 19 6 0.000000005 -0.000000556 -0.000002387 20 6 0.000000354 0.000003173 -0.000001169 21 6 -0.000000393 -0.000002737 0.000003569 22 6 -0.000000386 -0.000003746 -0.000001053 23 6 0.000000228 0.000001557 -0.000002055 24 6 0.000000008 -0.000000515 -0.000000145 25 6 0.000000008 -0.000000057 0.000005509 26 6 -0.000000111 -0.000001756 0.000000354 27 6 0.000000204 0.000001747 0.000000143 28 6 -0.000000115 -0.000000793 0.000001021 29 6 0.000000240 0.000002733 0.000000870 30 6 0.000000108 0.000001475 0.000001300 31 6 0.000000168 0.000002496 0.000002016 32 1 -0.000000028 -0.000001751 -0.000003293 33 1 -0.000000317 -0.000002001 0.000001995 34 1 -0.000000366 -0.000003408 0.000000476 35 1 0.000000386 0.000002768 -0.000003037 36 1 0.000000382 0.000002138 -0.000004293 37 1 0.000000307 0.000001077 -0.000005386 38 1 0.000000132 0.000001957 0.000002160 39 1 0.000000403 0.000003912 0.000000019 40 1 -0.000000068 -0.000001822 -0.000003019 41 1 0.000000527 0.000004810 -0.000000960 42 1 -0.000000531 -0.000004101 0.000002637 43 1 -0.000000436 -0.000005060 -0.000001002 44 1 -0.000000155 0.000001259 0.000006837 45 1 -0.000000365 -0.000003529 0.000000133 46 1 0.000000259 0.000002696 -0.000000144 47 1 -0.000000243 -0.000001773 0.000001334 48 1 0.000000413 0.000004484 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006837 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000031 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 20 21 75 Trust test= 0.00D+00 RLast= 6.95D-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00295 0.00418 0.00551 Eigenvalues --- 0.00731 0.00980 0.01358 0.01429 0.01528 Eigenvalues --- 0.01577 0.01805 0.01916 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02426 Eigenvalues --- 0.02466 0.02501 0.02863 0.03749 0.04014 Eigenvalues --- 0.04916 0.05005 0.05178 0.05486 0.05629 Eigenvalues --- 0.05679 0.05857 0.06537 0.06820 0.07097 Eigenvalues --- 0.07956 0.08132 0.08431 0.09289 0.12630 Eigenvalues --- 0.14352 0.14631 0.15560 0.15978 0.15998 Eigenvalues --- 0.16001 0.16007 0.16014 0.16020 0.16023 Eigenvalues --- 0.16054 0.16067 0.16159 0.16393 0.17316 Eigenvalues --- 0.17709 0.19424 0.19452 0.20410 0.21868 Eigenvalues --- 0.22471 0.22732 0.23265 0.23787 0.23950 Eigenvalues --- 0.24305 0.24328 0.24842 0.24959 0.24994 Eigenvalues --- 0.25099 0.25718 0.25992 0.26653 0.27010 Eigenvalues --- 0.27767 0.29229 0.29490 0.30486 0.31925 Eigenvalues --- 0.32546 0.32977 0.33853 0.34218 0.34466 Eigenvalues --- 0.34526 0.34573 0.34615 0.35046 0.35302 Eigenvalues --- 0.35363 0.35377 0.35423 0.35545 0.35593 Eigenvalues --- 0.35662 0.35886 0.35933 0.36228 0.36782 Eigenvalues --- 0.37240 0.41652 0.41943 0.42217 0.42718 Eigenvalues --- 0.43172 0.43596 0.44826 0.45393 0.45823 Eigenvalues --- 0.46549 0.46679 0.46919 0.47367 0.47556 Eigenvalues --- 0.47921 0.48316 0.48871 0.50698 0.51044 Eigenvalues --- 0.52447 0.53079 0.55055 0.55301 0.60138 Eigenvalues --- 0.62469 0.63440 1.22096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.14681844D-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= 1.31607512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000427 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 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D84 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D85 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D86 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 D87 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13589 -0.00000 0.00000 -0.00000 -0.00000 3.13589 D90 -0.00609 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D91 -0.01012 -0.00000 0.00000 -0.00000 -0.00000 -0.01013 D92 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D93 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D94 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D95 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13965 0.00000 0.00000 -0.00000 -0.00000 3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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 NO Predicted change in Energy=-5.047484D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457130 2.590300 2 9 0 -3.561219 -1.044536 1.720197 3 9 0 -6.948468 -0.992499 -1.519591 4 8 0 -0.807965 0.396978 -1.196141 5 7 0 -2.255499 1.996877 0.865949 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029991 2.790303 -0.216727 8 7 0 -3.936931 3.410365 0.845891 9 7 0 8.793499 0.589423 -1.734736 10 6 0 -1.523646 -0.146202 -0.106726 11 6 0 -0.842412 -1.501572 0.249886 12 6 0 -1.426840 0.829495 1.088580 13 6 0 -2.985992 -0.386917 -0.484877 14 6 0 -0.759859 -2.411119 -0.971223 15 6 0 0.517002 -1.309899 0.857778 16 6 0 -3.939267 -0.822876 0.435768 17 6 0 -3.439740 -0.164641 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123073 20 6 0 -4.766593 -0.363459 -2.154540 21 6 0 -3.398356 2.372215 1.469228 22 6 0 2.417464 -1.094120 2.365327 23 6 0 -5.661034 -0.795930 -1.187262 24 6 0 3.997932 -0.576518 0.456187 25 6 0 -3.067698 3.617780 -0.173470 26 6 0 5.138159 -0.428325 1.262852 27 6 0 4.130931 -0.412524 -0.931877 28 6 0 6.369391 -0.129015 0.707637 29 6 0 5.357839 -0.113199 -1.499512 30 6 0 6.490291 0.031069 -0.682844 31 6 0 7.754767 0.337874 -1.259979 32 1 0 -1.481427 -1.970428 1.006732 33 1 0 -0.386720 1.149851 1.197314 34 1 0 -1.753143 0.369435 2.022097 35 1 0 -0.119315 -1.965823 -1.733875 36 1 0 -1.751781 -2.572784 -1.400849 37 1 0 -0.343380 -3.382355 -0.695411 38 1 0 -1.066910 1.333382 -1.264869 39 1 0 -2.718391 0.168889 -2.525223 40 1 0 -5.976047 -1.367667 0.874750 41 1 0 -5.107008 -0.188737 -3.168411 42 1 0 -3.781572 1.871227 2.347616 43 1 0 3.091540 -1.057680 3.209262 44 1 0 -3.188795 4.403063 -0.906438 45 1 0 5.064397 -0.547693 2.339266 46 1 0 3.252313 -0.524474 -1.557675 47 1 0 7.243062 -0.017182 1.340812 48 1 0 5.449594 0.010654 -2.573437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428366 0.000000 3 F 8.749040 4.687471 0.000000 4 O 4.498562 4.261854 6.304050 0.000000 5 N 4.899376 3.418309 6.054017 2.984501 0.000000 6 N 2.573581 5.381997 8.719533 3.123796 4.943794 7 N 5.806092 4.560956 6.340226 2.860175 1.361090 8 N 6.986250 4.555405 5.835244 4.800086 2.196716 9 N 9.349465 12.932341 15.822714 9.618483 11.437869 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372644 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372759 2.817501 5.004255 15 C 1.755827 4.176850 7.841292 2.981199 4.315275 16 C 5.209458 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290646 9.970321 4.343082 5.731333 19 C 6.531900 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763888 3.429824 5.732157 4.209024 1.345714 22 C 1.710460 6.013593 10.140196 5.030986 5.799912 23 C 7.480104 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678381 11.131056 5.174411 6.774635 25 C 6.932058 5.056355 6.174714 4.065196 2.089829 26 C 4.688127 8.733159 12.415588 6.487231 7.791362 27 C 4.985196 8.161012 11.110124 5.011768 7.058603 28 C 6.063033 10.023995 13.530392 7.444157 8.884436 29 C 6.297778 9.528038 12.337696 6.194308 8.246862 30 C 6.763945 10.390592 13.503632 7.325429 9.096813 31 C 8.182725 11.783210 14.765581 8.563173 10.367125 32 H 2.792926 2.385758 6.101408 3.303152 4.044566 33 H 3.170872 3.894379 7.418071 2.544188 2.078363 34 H 3.159273 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962468 6.901492 2.519171 5.198592 36 H 4.846536 3.917976 5.432951 3.122848 5.125808 37 H 3.965152 4.653499 7.072331 3.840563 5.918630 38 H 5.098155 4.559242 6.329875 0.973975 2.528508 39 H 6.396866 4.495147 4.500408 2.338420 3.880187 40 H 6.952791 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636792 2.990632 5.760681 4.855303 2.130734 43 H 2.444027 6.817382 11.098110 6.060507 6.588798 44 H 7.884879 6.059228 6.604786 4.669154 3.130835 45 H 4.405429 8.662065 12.625274 6.919259 7.888370 46 H 4.927606 7.578861 10.211583 4.179191 6.524351 47 H 6.756442 10.859645 14.509743 8.451431 9.721347 48 H 7.127399 10.037105 12.483142 6.418974 8.668501 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148818 13.292148 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489784 4.477528 5.835957 10.057920 1.558294 12 C 3.659955 2.431540 3.608372 10.605851 1.545998 13 C 4.680330 3.328749 4.134559 11.885781 1.529509 14 C 2.976473 5.407152 6.876435 10.042552 2.541766 15 C 1.301291 4.945037 6.489881 8.878567 2.539430 16 C 5.548574 4.138375 4.253062 12.993421 2.566595 17 C 5.484093 3.631048 4.467598 12.256568 2.548475 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024722 4.696082 14.280176 3.858789 20 C 6.819272 4.603295 4.892103 13.600012 3.841542 21 C 6.175853 2.211259 1.325280 12.731263 3.512918 22 C 2.318807 6.444811 7.935830 7.765221 4.747836 23 C 7.395683 5.194948 4.979876 14.531086 4.325238 24 C 2.452589 6.937158 8.888710 5.399724 5.566855 25 C 6.593357 1.327941 1.355612 12.340847 4.068920 26 C 3.742588 7.995692 9.862386 4.835581 6.806981 27 C 2.837170 6.980436 9.103040 4.836116 5.720668 28 C 4.878959 8.940161 10.898009 3.515342 7.934956 29 C 4.221680 8.040888 10.213186 3.514650 7.021095 30 C 5.078939 8.968046 11.067232 2.592875 8.036575 31 C 6.469144 10.141216 12.270725 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110528 2.718627 4.223437 9.653362 2.161683 34 H 4.064624 3.309015 3.924238 11.197940 2.202371 35 H 2.751559 5.345386 7.080451 9.271868 2.816164 36 H 4.023483 5.499295 6.754317 11.014261 2.759547 37 H 3.183874 6.416814 7.837746 10.016873 3.494605 38 H 3.847876 2.036847 4.123856 9.899592 1.933668 39 H 5.242334 3.560177 4.832848 11.546658 2.715847 40 H 7.614630 5.835357 5.195037 15.125446 4.720079 41 H 7.550459 5.201456 5.516995 13.995894 4.713406 42 H 6.478841 3.238610 2.155982 13.283111 3.897697 43 H 3.361848 7.264603 8.657272 7.724532 5.755564 44 H 7.321437 2.102266 2.148444 12.601797 4.909997 45 H 4.100890 8.246554 9.945869 5.638858 7.038920 46 H 2.460554 6.378764 8.540803 5.654808 5.005810 47 H 5.844778 9.813124 11.704070 3.497258 8.886348 48 H 4.853571 8.320139 10.552568 3.495725 7.398334 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822404 4.502623 17 C 3.561176 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842985 5.841967 20 C 4.740860 4.805717 2.441078 4.652641 6.155175 21 C 4.798528 2.532145 3.406079 5.983122 5.409424 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164980 6.527977 24 C 4.932263 5.639588 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180256 26 C 6.159967 6.686680 8.310121 6.611292 4.721901 27 C 5.226541 6.042655 7.130993 5.283537 4.131420 28 C 7.355512 7.864164 9.434606 7.671557 5.972226 29 C 6.590226 7.322483 8.409752 6.556352 5.515669 30 C 7.549007 8.152079 9.487563 7.655856 6.312836 31 C 8.920467 9.489959 10.793054 8.952050 7.719151 32 H 1.095894 2.801650 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054401 35 H 2.161875 4.182066 3.502967 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741837 39 H 3.743122 3.894108 2.131559 3.592659 4.909101 40 H 5.173258 5.056533 3.427956 5.630722 6.493328 41 H 5.620948 5.718601 3.426271 5.353906 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551299 43 H 4.942766 5.336148 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752557 8.532901 6.953680 4.842992 46 H 4.581351 5.543498 6.331373 4.472235 3.732724 47 H 8.292673 8.714797 10.397278 8.667363 6.866172 48 H 7.060263 7.833659 8.699383 6.854880 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401357 4.127915 6.923523 4.113616 4.742117 22 C 6.648669 7.239593 1.376698 8.009935 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779462 1.463898 9.287157 9.147579 25 C 4.566206 4.128954 7.413987 5.155741 4.760373 26 C 9.123563 9.107735 2.503405 10.489832 10.477924 27 C 8.195544 7.622831 2.482200 9.482272 8.981272 28 C 10.335559 10.121413 3.772486 11.691091 11.500311 29 C 9.522874 8.802422 3.759234 10.792268 10.148685 30 C 10.524077 9.993135 4.270644 11.837827 11.359533 31 C 11.873219 11.218161 5.694047 13.171560 12.572850 32 H 2.771976 3.860079 4.307505 4.003368 4.834077 33 H 4.134271 4.467026 3.698080 5.457753 5.719119 34 H 2.952488 4.199794 4.724658 4.237561 5.202145 35 H 4.539351 3.777868 4.083896 5.555847 4.933733 36 H 3.349692 2.966039 5.334028 4.133214 3.812907 37 H 4.556413 4.597006 4.285214 5.520689 5.550460 38 H 3.973921 2.854278 4.934474 5.021096 4.166346 39 H 3.352850 1.084765 6.559265 3.870424 2.148473 40 H 2.153596 3.868395 8.680029 1.082753 3.412888 41 H 3.841335 2.165398 8.883671 3.402173 1.083672 42 H 3.307298 4.621232 7.160115 3.950650 5.121864 43 H 7.561723 8.271440 2.221415 8.914806 9.539527 44 H 5.447492 4.658551 8.147610 5.912385 5.173678 45 H 9.206791 9.460036 2.733649 10.582459 10.810949 46 H 7.468714 6.705640 2.674490 8.703321 8.042701 47 H 11.247788 11.132230 4.647639 12.615165 12.512762 48 H 9.894483 8.925785 4.628871 11.104677 10.231613 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713151 8.830172 0.000000 24 C 8.026604 2.531918 9.800240 0.000000 25 C 2.087876 7.663843 5.218621 8.240858 0.000000 26 C 8.986530 3.010136 11.079746 1.404559 9.261214 27 C 8.379155 3.777843 9.802796 1.404032 8.284853 28 C 10.111630 4.392846 12.196989 2.426376 10.191833 29 C 9.574009 4.954290 11.044419 2.426678 9.309579 30 C 10.387383 5.210117 12.189876 2.806850 10.221503 31 C 11.661015 6.609104 13.463823 4.230265 11.360635 32 H 4.769388 4.220787 4.864378 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770198 3.893246 34 H 2.650192 4.433257 5.189381 6.035046 4.135252 35 H 6.311145 4.898834 5.690174 4.866032 6.504187 36 H 5.949922 5.809744 4.299429 6.363400 6.446796 37 H 6.865393 4.714487 5.933714 5.295837 7.529689 38 H 3.740335 5.586766 5.064185 5.679999 3.226884 39 H 4.612227 7.203448 3.373450 7.386029 4.188987 40 H 4.580896 8.529225 2.162871 10.014059 5.866169 41 H 5.566476 9.384010 2.144896 9.807549 5.255286 42 H 1.081392 6.871801 4.810558 8.371957 3.148959 43 H 7.543915 1.080710 9.798240 2.938109 8.440321 44 H 3.132419 8.506092 5.763711 8.848843 1.081007 45 H 8.994500 2.702873 11.293047 2.164293 9.476074 46 H 7.860303 4.051100 8.925170 2.148091 7.682242 47 H 10.907130 5.049339 13.172445 3.409734 11.037109 48 H 10.010311 5.899638 11.225779 3.410383 9.555913 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517055 8.391005 33 H 5.746235 5.232938 6.893498 6.470557 7.216644 34 H 6.978748 6.630216 8.243290 7.949889 8.682477 35 H 6.243822 4.595708 7.172040 5.786740 6.984207 36 H 7.691897 6.284342 8.739059 7.523695 8.673369 37 H 6.527507 5.375432 7.590392 6.621016 7.638761 38 H 6.927905 5.493325 7.831217 6.589769 7.690648 39 H 8.742514 7.056203 9.650280 8.145989 9.392187 40 H 11.160581 10.311509 12.408547 11.647651 12.640892 41 H 11.164987 9.507453 12.113424 10.597355 11.862702 42 H 9.275035 8.864440 10.475331 10.112723 10.866511 43 H 2.893657 4.318055 4.226684 5.310433 5.280660 44 H 9.868450 8.761787 10.700649 9.684695 10.623043 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542915 3.312227 0.000000 34 H 10.058498 2.565103 1.776635 0.000000 35 H 8.217832 3.060441 4.286117 4.714887 0.000000 36 H 9.943149 2.496472 4.740449 4.513670 1.773203 37 H 8.929659 2.487164 4.911739 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464485 39 H 10.550660 4.310622 4.500695 4.652960 3.455202 40 H 14.000042 4.536777 6.138609 4.708168 6.439257 41 H 13.013250 5.809567 6.567533 6.204944 5.485709 42 H 12.184130 4.674072 3.656310 2.544772 6.692806 43 H 6.608129 5.157158 4.584694 5.188158 5.963969 44 H 11.679568 6.869987 4.781295 5.187250 7.118221 45 H 4.580052 6.829908 5.822404 6.886261 6.743327 46 H 4.593947 5.574520 4.861676 6.218395 3.671024 47 H 2.674325 8.946703 7.719853 9.030246 8.213130 48 H 2.673213 8.048686 7.041227 8.551437 5.968591 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968081 4.804784 0.000000 39 H 3.116941 4.647603 2.381580 0.000000 40 H 4.947230 6.184765 5.997771 4.953095 0.000000 41 H 4.479453 6.245564 4.718337 2.499416 4.300262 42 H 6.157944 6.977199 4.550683 5.269997 4.180369 43 H 6.856123 5.696425 6.559553 8.254943 9.368414 44 H 7.139460 8.291782 3.748842 4.557409 6.651521 45 H 8.034285 6.818257 7.356709 9.205896 11.167300 46 H 5.409355 4.673327 4.710951 6.088202 9.580726 47 H 9.744485 8.545448 8.813015 10.686972 13.296085 48 H 7.740084 6.971229 6.776930 8.169659 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423337 7.520678 0.000000 44 H 5.466324 4.165387 9.284466 0.000000 45 H 11.572417 9.170737 2.215659 10.156759 0.000000 46 H 8.519709 8.394417 4.799359 8.135884 4.297713 47 H 13.148640 11.230419 4.669997 11.550426 2.454574 48 H 10.575235 10.625108 6.335721 9.833306 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935826 0.0605729 0.0594234 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 3101.9882652083 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3423 3128. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1625 976. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 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 -0.000000367 -0.000004200 -0.000001944 2 9 -0.000000223 -0.000003060 -0.000002077 3 9 0.000000337 0.000002020 -0.000002561 4 8 0.000000189 0.000001845 0.000000701 5 7 -0.000000284 -0.000001624 0.000003098 6 7 0.000000215 -0.000000211 -0.000001203 7 7 -0.000000117 0.000000252 0.000004333 8 7 -0.000000274 -0.000001725 0.000005077 9 7 0.000000255 0.000003335 0.000002578 10 6 0.000000031 0.000000072 -0.000000337 11 6 -0.000000005 -0.000000498 -0.000002465 12 6 -0.000000255 -0.000001901 0.000001274 13 6 0.000000102 0.000000577 -0.000000910 14 6 0.000000289 0.000001488 -0.000003877 15 6 0.000000025 -0.000001392 -0.000001841 16 6 -0.000000085 -0.000000994 -0.000001794 17 6 0.000000250 0.000002669 -0.000000708 18 6 -0.000000205 -0.000001548 -0.000000873 19 6 0.000000045 -0.000000551 -0.000002371 20 6 0.000000360 0.000003176 -0.000001163 21 6 -0.000000474 -0.000002565 0.000003498 22 6 -0.000000296 -0.000003725 -0.000001294 23 6 0.000000211 0.000001549 -0.000002053 24 6 -0.000000081 -0.000000541 -0.000000072 25 6 -0.000000257 0.000000081 0.000005589 26 6 -0.000000276 -0.000001785 0.000000301 27 6 0.000000139 0.000001720 0.000000254 28 6 -0.000000132 -0.000000804 0.000001088 29 6 0.000000179 0.000002724 0.000000858 30 6 0.000000097 0.000001476 0.000001292 31 6 0.000000223 0.000002499 0.000001988 32 1 -0.000000079 -0.000001772 -0.000003243 33 1 -0.000000240 -0.000001997 0.000001993 34 1 -0.000000375 -0.000003447 0.000000514 35 1 0.000000399 0.000002792 -0.000003027 36 1 0.000000368 0.000002139 -0.000004287 37 1 0.000000315 0.000001076 -0.000005366 38 1 0.000000103 0.000001969 0.000002200 39 1 0.000000402 0.000003907 0.000000017 40 1 -0.000000065 -0.000001821 -0.000003021 41 1 0.000000526 0.000004811 -0.000000958 42 1 -0.000000496 -0.000004077 0.000002601 43 1 -0.000000501 -0.000005070 -0.000001053 44 1 -0.000000123 0.000001233 0.000006828 45 1 -0.000000358 -0.000003533 0.000000116 46 1 0.000000294 0.000002706 -0.000000126 47 1 -0.000000209 -0.000001768 0.000001345 48 1 0.000000424 0.000004494 0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006828 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000024 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 20 21 76 Trust test= 0.00D+00 RLast= 1.17D-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00293 0.00417 0.00552 Eigenvalues --- 0.00731 0.00980 0.01357 0.01429 0.01528 Eigenvalues --- 0.01577 0.01805 0.01916 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02426 Eigenvalues --- 0.02466 0.02503 0.02865 0.03752 0.04014 Eigenvalues --- 0.04918 0.05009 0.05180 0.05486 0.05629 Eigenvalues --- 0.05679 0.05858 0.06537 0.06821 0.07095 Eigenvalues --- 0.07939 0.08134 0.08428 0.09291 0.12624 Eigenvalues --- 0.14348 0.14650 0.15551 0.15976 0.15998 Eigenvalues --- 0.16001 0.16006 0.16012 0.16020 0.16024 Eigenvalues --- 0.16053 0.16063 0.16161 0.16394 0.17309 Eigenvalues --- 0.17708 0.19394 0.19455 0.20365 0.21871 Eigenvalues --- 0.22470 0.22739 0.23271 0.23785 0.23950 Eigenvalues --- 0.24301 0.24333 0.24837 0.24964 0.24991 Eigenvalues --- 0.25101 0.25720 0.26001 0.26649 0.27041 Eigenvalues --- 0.27769 0.29234 0.29503 0.30510 0.31959 Eigenvalues --- 0.32503 0.32982 0.33848 0.34217 0.34467 Eigenvalues --- 0.34526 0.34570 0.34613 0.35045 0.35305 Eigenvalues --- 0.35365 0.35377 0.35425 0.35545 0.35593 Eigenvalues --- 0.35662 0.35880 0.35937 0.36209 0.36776 Eigenvalues --- 0.37220 0.41660 0.41947 0.42217 0.42737 Eigenvalues --- 0.43140 0.43581 0.44898 0.45397 0.45873 Eigenvalues --- 0.46639 0.46712 0.46925 0.47336 0.47554 Eigenvalues --- 0.47919 0.48337 0.48900 0.50623 0.51205 Eigenvalues --- 0.52442 0.53071 0.55071 0.55296 0.60009 Eigenvalues --- 0.62505 0.63445 1.22112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-4.06072463D-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= 1.32558437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000439 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 -0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89785 -0.00000 0.00000 0.00000 0.00000 1.89786 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 -0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A58 2.10415 -0.00000 0.00000 -0.00000 -0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A74 2.09861 -0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A79 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A80 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A81 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A83 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A84 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D2 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 -0.00000 0.00000 -0.00000 -0.00000 3.00415 D9 0.01596 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.932330D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992499 -1.519584 4 8 0 -0.807966 0.396976 -1.196145 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029989 2.790302 -0.216732 8 7 0 -3.936928 3.410367 0.845888 9 7 0 8.793499 0.589426 -1.734732 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939266 -0.822877 0.435770 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123077 20 6 0 -4.766597 -0.363460 -2.154536 21 6 0 -3.398353 2.372217 1.469225 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795931 -1.187257 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173475 26 6 0 5.138160 -0.428331 1.262853 27 6 0 4.130930 -0.412517 -0.931876 28 6 0 6.369391 -0.129020 0.707638 29 6 0 5.357838 -0.113191 -1.499509 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754767 0.337877 -1.259975 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149851 1.197309 34 1 0 -1.753141 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751780 -2.572785 -1.400851 37 1 0 -0.343380 -3.382356 -0.695412 38 1 0 -1.066911 1.333380 -1.264873 39 1 0 -2.718395 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874756 41 1 0 -5.107013 -0.188738 -3.168407 42 1 0 -3.781569 1.871230 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188794 4.403062 -0.906443 45 1 0 5.064398 -0.547705 2.339266 46 1 0 3.252312 -0.524462 -1.557673 47 1 0 7.243063 -0.017192 1.340813 48 1 0 5.449593 0.010667 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381995 8.719534 3.123797 4.943792 7 N 5.806093 4.560958 6.340226 2.860175 1.361090 8 N 6.986250 4.555407 5.835244 4.800086 2.196716 9 N 9.349465 12.932338 15.822717 9.618484 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503032 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981201 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290643 9.970321 4.343083 5.731331 19 C 6.531897 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763887 3.429827 5.732157 4.209024 1.345714 22 C 1.710460 6.013589 10.140195 5.030988 5.799911 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678378 11.131057 5.174413 6.774632 25 C 6.932058 5.056358 6.174714 4.065195 2.089829 26 C 4.688126 8.733156 12.415589 6.487234 7.791363 27 C 4.985196 8.161009 11.110125 5.011767 7.058597 28 C 6.063033 10.023992 13.530394 7.444160 8.884436 29 C 6.297778 9.528035 12.337698 6.194307 8.246856 30 C 6.763945 10.390589 13.503634 7.325430 9.096810 31 C 8.182724 11.783208 14.765584 8.563175 10.367121 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901496 2.519171 5.198592 36 H 4.846536 3.917978 5.432954 3.122846 5.125808 37 H 3.965152 4.653498 7.072333 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952787 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636791 2.990636 5.760680 4.855303 2.130734 43 H 2.444027 6.817378 11.098109 6.060509 6.588798 44 H 7.884880 6.059230 6.604786 4.669154 3.130835 45 H 4.405428 8.662062 12.625275 6.919264 7.888374 46 H 4.927606 7.578858 10.211585 4.179187 6.524342 47 H 6.756441 10.859642 14.509745 8.451435 9.721349 48 H 7.127399 10.037102 12.483145 6.418972 8.668492 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148815 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253064 12.993421 2.566595 17 C 5.484095 3.631048 4.467596 12.256572 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024723 4.696083 14.280176 3.858789 20 C 6.819274 4.603295 4.892102 13.600016 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194948 4.979876 14.531088 4.325238 24 C 2.452588 6.937156 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340843 4.068920 26 C 3.742588 7.995695 9.862387 4.835581 6.806982 27 C 2.837169 6.980430 9.103033 4.836116 5.720667 28 C 4.878959 8.940162 10.898008 3.515343 7.934957 29 C 4.221679 8.040882 10.213178 3.514650 7.021094 30 C 5.078938 8.968043 11.067229 2.592875 8.036575 31 C 6.469144 10.141213 12.270720 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110525 2.718627 4.223437 9.653358 2.161684 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751560 5.345386 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837746 10.016875 3.494605 38 H 3.847876 2.036846 4.123855 9.899592 1.933668 39 H 5.242337 3.560175 4.832846 11.546663 2.715847 40 H 7.614629 5.835359 5.195039 15.125445 4.720079 41 H 7.550462 5.201455 5.516993 13.995899 4.713407 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264603 8.657270 7.724531 5.755564 44 H 7.321436 2.102266 2.148444 12.601794 4.909997 45 H 4.100889 8.246560 9.945873 5.638858 7.038922 46 H 2.460553 6.378753 8.540793 5.654808 5.005807 47 H 5.844778 9.813128 11.704072 3.497258 8.886350 48 H 4.853571 8.320130 10.552558 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502622 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463752 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164983 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042649 7.130993 5.283539 4.131419 28 C 7.355512 7.864163 9.434608 7.671556 5.972226 29 C 6.590226 7.322477 8.409752 6.556354 5.515669 30 C 7.549007 8.152076 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752559 8.532903 6.953678 4.842991 46 H 4.581351 5.543490 6.331371 4.472239 3.732724 47 H 8.292673 8.714797 10.397280 8.667363 6.866172 48 H 7.060263 7.833652 8.699382 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127915 6.923521 4.113617 4.742116 22 C 6.648667 7.239594 1.376698 8.009932 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779465 1.463898 9.287156 9.147581 25 C 4.566207 4.128953 7.413986 5.155742 4.760372 26 C 9.123563 9.107738 2.503404 10.489831 10.477927 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522873 8.802424 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359537 31 C 11.873218 11.218165 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777872 4.083896 5.555850 4.933737 36 H 3.349694 2.966041 5.334029 4.133217 3.812909 37 H 4.556414 4.597008 4.285214 5.520690 5.550462 38 H 3.973922 2.854279 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307300 4.621232 7.160112 3.950651 5.121864 43 H 7.561720 8.271441 2.221414 8.914803 9.539527 44 H 5.447493 4.658550 8.147610 5.912387 5.173677 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468712 6.705640 2.674490 8.703320 8.042703 47 H 11.247788 11.132234 4.647639 12.615165 12.512766 48 H 9.894482 8.925786 4.628870 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663843 5.218621 8.240857 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261216 27 C 8.379149 3.777843 9.802797 1.404032 8.284847 28 C 10.111629 4.392845 12.196991 2.426376 10.191835 29 C 9.574002 4.954290 11.044420 2.426678 9.309572 30 C 10.387379 5.210117 12.189878 2.806850 10.221500 31 C 11.661011 6.609103 13.463825 4.230265 11.360632 32 H 4.769389 4.220787 4.864376 5.680622 5.927665 33 H 3.261605 3.776652 6.106608 4.770195 3.893247 34 H 2.650192 4.433255 5.189380 6.035043 4.135253 35 H 6.311146 4.898834 5.690178 4.866033 6.504187 36 H 5.949923 5.809744 4.299432 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226883 39 H 4.612226 7.203450 3.373450 7.386033 4.188985 40 H 4.580897 8.529221 2.162871 10.014058 5.866171 41 H 5.566475 9.384011 2.144896 9.807553 5.255284 42 H 1.081392 6.871798 4.810558 8.371953 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763711 8.848842 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476080 46 H 7.860293 4.051100 8.925171 2.148091 7.682232 47 H 10.907131 5.049339 13.172447 3.409734 11.037113 48 H 10.010302 5.899637 11.225781 3.410383 9.555903 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517055 8.391004 33 H 5.746236 5.232930 6.893497 6.470550 7.216640 34 H 6.978747 6.630210 8.243288 7.949884 8.682474 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527506 5.375435 7.590391 6.621019 7.638763 38 H 6.927909 5.493322 7.831220 6.589766 7.690649 39 H 8.742519 7.056205 9.650285 8.145992 9.392191 40 H 11.160579 10.311508 12.408545 11.647651 12.640891 41 H 11.164991 9.507457 12.113429 10.597360 11.862707 42 H 9.275033 8.864434 10.475329 10.112717 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761781 10.700651 9.684688 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493458 3.464484 39 H 10.550664 4.310622 4.500695 4.652960 3.455205 40 H 14.000042 4.536776 6.138609 4.708167 6.439259 41 H 13.013255 5.809567 6.567533 6.204943 5.485713 42 H 12.184126 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679565 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822407 6.886261 6.743325 46 H 4.593948 5.574520 4.861665 6.218389 3.671027 47 H 2.674326 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048687 7.041219 8.551431 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718338 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269996 4.180370 43 H 6.856123 5.696425 6.559555 8.254945 9.368410 44 H 7.139460 8.291782 3.748841 4.557407 6.651523 45 H 8.034284 6.818253 7.356715 9.205902 11.167298 46 H 5.409358 4.673334 4.710944 6.088204 9.580725 47 H 9.744485 8.545446 8.813020 10.686978 13.296083 48 H 7.740087 6.971234 6.776925 8.169662 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466322 4.165387 9.284467 0.000000 45 H 11.572421 9.170739 2.215658 10.156766 0.000000 46 H 8.519712 8.394408 4.799358 8.135874 4.297713 47 H 13.148645 11.230418 4.669997 11.550431 2.454574 48 H 10.575239 10.625100 6.335720 9.833296 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882943329 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2448 736. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2572 210. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000329 -0.000004218 -0.000002006 2 9 -0.000000207 -0.000003065 -0.000002017 3 9 0.000000411 0.000002031 -0.000002543 4 8 0.000000175 0.000001811 0.000000684 5 7 -0.000000110 -0.000001645 0.000003057 6 7 0.000000177 -0.000000233 -0.000001185 7 7 -0.000000192 0.000000352 0.000004222 8 7 -0.000000264 -0.000001644 0.000005019 9 7 0.000000246 0.000003328 0.000002585 10 6 0.000000117 0.000000063 -0.000000321 11 6 -0.000000014 -0.000000510 -0.000002453 12 6 -0.000000202 -0.000001967 0.000001292 13 6 0.000000231 0.000000604 -0.000000884 14 6 0.000000309 0.000001505 -0.000003861 15 6 -0.000000109 -0.000001384 -0.000001858 16 6 -0.000000185 -0.000001024 -0.000001736 17 6 0.000000166 0.000002683 -0.000000836 18 6 -0.000000135 -0.000001551 -0.000000866 19 6 -0.000000012 -0.000000542 -0.000002450 20 6 0.000000314 0.000003152 -0.000001114 21 6 -0.000000672 -0.000002483 0.000003526 22 6 -0.000000309 -0.000003711 -0.000001269 23 6 0.000000218 0.000001558 -0.000002074 24 6 -0.000000038 -0.000000531 -0.000000079 25 6 -0.000000210 -0.000000034 0.000005674 26 6 -0.000000348 -0.000001805 0.000000267 27 6 0.000000128 0.000001722 0.000000347 28 6 -0.000000160 -0.000000840 0.000001326 29 6 -0.000000016 0.000002707 0.000000714 30 6 0.000000005 0.000001449 0.000001333 31 6 0.000000503 0.000002576 0.000001859 32 1 -0.000000079 -0.000001774 -0.000003231 33 1 -0.000000254 -0.000001998 0.000001992 34 1 -0.000000391 -0.000003455 0.000000552 35 1 0.000000403 0.000002791 -0.000003040 36 1 0.000000357 0.000002144 -0.000004290 37 1 0.000000310 0.000001079 -0.000005368 38 1 0.000000085 0.000002003 0.000002180 39 1 0.000000429 0.000003920 0.000000016 40 1 -0.000000050 -0.000001818 -0.000003019 41 1 0.000000546 0.000004810 -0.000000939 42 1 -0.000000504 -0.000004132 0.000002641 43 1 -0.000000508 -0.000005068 -0.000001050 44 1 -0.000000116 0.000001214 0.000006853 45 1 -0.000000326 -0.000003513 0.000000091 46 1 0.000000322 0.000002704 -0.000000141 47 1 -0.000000170 -0.000001756 0.000001338 48 1 0.000000458 0.000004495 0.000001064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006853 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000047 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 20 21 77 Trust test= 0.00D+00 RLast= 1.22D-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00295 0.00417 0.00551 Eigenvalues --- 0.00730 0.00980 0.01360 0.01431 0.01527 Eigenvalues --- 0.01577 0.01805 0.01916 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02426 Eigenvalues --- 0.02466 0.02500 0.02864 0.03754 0.04014 Eigenvalues --- 0.04916 0.05009 0.05178 0.05484 0.05629 Eigenvalues --- 0.05679 0.05860 0.06531 0.06828 0.07096 Eigenvalues --- 0.07952 0.08137 0.08422 0.09292 0.12625 Eigenvalues --- 0.14347 0.14624 0.15517 0.15976 0.15998 Eigenvalues --- 0.16001 0.16007 0.16012 0.16021 0.16028 Eigenvalues --- 0.16055 0.16069 0.16151 0.16405 0.17299 Eigenvalues --- 0.17688 0.19383 0.19463 0.20306 0.21868 Eigenvalues --- 0.22469 0.22734 0.23271 0.23791 0.23927 Eigenvalues --- 0.24304 0.24338 0.24844 0.24961 0.24994 Eigenvalues --- 0.25104 0.25727 0.26001 0.26642 0.27045 Eigenvalues --- 0.27784 0.29234 0.29497 0.30509 0.32004 Eigenvalues --- 0.32542 0.32965 0.33841 0.34208 0.34472 Eigenvalues --- 0.34529 0.34575 0.34615 0.35043 0.35298 Eigenvalues --- 0.35372 0.35378 0.35424 0.35546 0.35594 Eigenvalues --- 0.35661 0.35877 0.35942 0.36235 0.36773 Eigenvalues --- 0.37179 0.41640 0.41915 0.42216 0.42706 Eigenvalues --- 0.43041 0.43618 0.44940 0.45395 0.45991 Eigenvalues --- 0.46672 0.46896 0.47155 0.47320 0.47572 Eigenvalues --- 0.47909 0.48472 0.48931 0.50630 0.51155 Eigenvalues --- 0.52473 0.53063 0.55181 0.55309 0.60102 Eigenvalues --- 0.62523 0.63544 1.22115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.25420277D-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= 1.31943625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000229 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 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D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.763383D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457133 2.590298 2 9 0 -3.561217 -1.044536 1.720199 3 9 0 -6.948471 -0.992497 -1.519582 4 8 0 -0.807966 0.396975 -1.196145 5 7 0 -2.255496 1.996877 0.865945 6 7 0 1.600500 -1.023720 0.196345 7 7 0 -2.029988 2.790302 -0.216732 8 7 0 -3.936927 3.410365 0.845888 9 7 0 8.793499 0.589428 -1.734731 10 6 0 -1.523646 -0.146203 -0.106729 11 6 0 -0.842412 -1.501573 0.249883 12 6 0 -1.426837 0.829494 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411121 -0.971225 15 6 0 0.517002 -1.309901 0.857776 16 6 0 -3.939267 -0.822876 0.435771 17 6 0 -3.439743 -0.164641 -1.786894 18 6 0 2.689729 -0.895495 1.030517 19 6 0 -5.271989 -1.033544 0.123078 20 6 0 -4.766597 -0.363459 -2.154536 21 6 0 -3.398353 2.372216 1.469225 22 6 0 2.417462 -1.094122 2.365326 23 6 0 -5.661037 -0.795929 -1.187256 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067695 3.617780 -0.173474 26 6 0 5.138158 -0.428327 1.262853 27 6 0 4.130931 -0.412520 -0.931876 28 6 0 6.369390 -0.129015 0.707639 29 6 0 5.357838 -0.113194 -1.499509 30 6 0 6.490291 0.031072 -0.682841 31 6 0 7.754767 0.337878 -1.259975 32 1 0 -1.481428 -1.970429 1.006730 33 1 0 -0.386716 1.149850 1.197309 34 1 0 -1.753140 0.369436 2.022095 35 1 0 -0.119315 -1.965825 -1.733877 36 1 0 -1.751781 -2.572784 -1.400852 37 1 0 -0.343381 -3.382356 -0.695414 38 1 0 -1.066911 1.333379 -1.264873 39 1 0 -2.718395 0.168888 -2.525223 40 1 0 -5.976046 -1.367664 0.874757 41 1 0 -5.107013 -0.188737 -3.168406 42 1 0 -3.781568 1.871228 2.347614 43 1 0 3.091538 -1.057682 3.209261 44 1 0 -3.188793 4.403062 -0.906442 45 1 0 5.064396 -0.547698 2.339267 46 1 0 3.252313 -0.524469 -1.557674 47 1 0 7.243061 -0.017184 1.340815 48 1 0 5.449594 0.010661 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749037 4.687470 0.000000 4 O 4.498564 4.261855 6.304050 0.000000 5 N 4.899376 3.418311 6.054016 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123798 4.943792 7 N 5.806093 4.560958 6.340225 2.860175 1.361090 8 N 6.986250 4.555406 5.835241 4.800085 2.196716 9 N 9.349466 12.932339 15.822718 9.618485 11.437863 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503032 2.909727 6.372643 2.406248 1.448801 13 C 4.964205 2.371856 4.139876 2.421610 2.835634 14 C 3.988495 4.118121 6.372762 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981201 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312271 17 C 6.203069 3.617827 3.614965 2.755113 3.621072 18 C 2.543161 6.290643 9.970321 4.343084 5.731330 19 C 6.531897 2.340440 2.347468 4.869726 4.339877 20 C 7.366535 4.114654 2.357843 4.143372 4.582589 21 C 5.763887 3.429825 5.732155 4.209023 1.345715 22 C 1.710460 6.013589 10.140194 5.030988 5.799910 23 C 7.480102 3.595045 1.344085 4.997539 4.859332 24 C 3.975739 7.678378 11.131057 5.174413 6.774631 25 C 6.932058 5.056357 6.174712 4.065195 2.089829 26 C 4.688126 8.733155 12.415588 6.487233 7.791359 27 C 4.985195 8.161009 11.110126 5.011768 7.058598 28 C 6.063033 10.023992 13.530393 7.444159 8.884432 29 C 6.297778 9.528036 12.337699 6.194308 8.246856 30 C 6.763945 10.390589 13.503635 7.325430 9.096808 31 C 8.182725 11.783208 14.765585 8.563175 10.367120 32 H 2.792925 2.385757 6.101406 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159271 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962470 6.901497 2.519171 5.198592 36 H 4.846536 3.917979 5.432954 3.122845 5.125808 37 H 3.965152 4.653500 7.072333 3.840563 5.918630 38 H 5.098157 4.559243 6.329875 0.973976 2.528507 39 H 6.396867 4.495148 4.500408 2.338420 3.880186 40 H 6.952787 2.578873 2.611363 5.840517 5.016245 41 H 8.319083 5.198109 2.599157 4.765992 5.402227 42 H 5.636791 2.990633 5.760677 4.855303 2.130734 43 H 2.444027 6.817377 11.098108 6.060509 6.588797 44 H 7.884880 6.059229 6.604784 4.669153 3.130835 45 H 4.405428 8.662060 12.625274 6.919262 7.888369 46 H 4.927606 7.578859 10.211586 4.179190 6.524345 47 H 6.756441 10.859641 14.509744 8.451434 9.721344 48 H 7.127399 10.037103 12.483146 6.418974 8.668494 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148814 13.292142 0.000000 10 C 3.259168 2.981870 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835956 10.057921 1.558294 12 C 3.659952 2.431540 3.608372 10.605846 1.545998 13 C 4.680331 3.328749 4.134558 11.885783 1.529509 14 C 2.976474 5.407151 6.876435 10.042555 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138376 4.253062 12.993422 2.566596 17 C 5.484095 3.631048 4.467595 12.256572 2.548475 18 C 1.377935 6.116900 7.904878 6.863498 4.428013 19 C 6.872886 5.024722 4.696080 14.280177 3.858790 20 C 6.819275 4.603295 4.892100 13.600016 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512918 22 C 2.318806 6.444811 7.935828 7.765221 4.747835 23 C 7.395685 5.194948 4.979874 14.531089 4.325238 24 C 2.452588 6.937155 8.888706 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340842 4.068920 26 C 3.742588 7.995691 9.862383 4.835582 6.806981 27 C 2.837169 6.980432 9.103034 4.836117 5.720667 28 C 4.878958 8.940159 10.898005 3.515343 7.934955 29 C 4.221679 8.040883 10.213179 3.514651 7.021094 30 C 5.078938 8.968042 11.067227 2.592875 8.036574 31 C 6.469144 10.141212 12.270719 1.169459 9.362332 32 H 3.324343 4.945942 5.916781 10.938126 2.137609 33 H 3.110525 2.718628 4.223437 9.653356 2.161684 34 H 4.064621 3.309015 3.924238 11.197935 2.202371 35 H 2.751560 5.345386 7.080450 9.271870 2.816165 36 H 4.023484 5.499294 6.754316 11.014263 2.759547 37 H 3.183876 6.416813 7.837746 10.016877 3.494605 38 H 3.847877 2.036846 4.123855 9.899592 1.933667 39 H 5.242337 3.560176 4.832845 11.546663 2.715847 40 H 7.614630 5.835358 5.195037 15.125446 4.720079 41 H 7.550462 5.201455 5.516991 13.995900 4.713407 42 H 6.478838 3.238611 2.155983 13.283105 3.897697 43 H 3.361847 7.264602 8.657270 7.724532 5.755564 44 H 7.321436 2.102266 2.148444 12.601793 4.909997 45 H 4.100889 8.246555 9.945867 5.638858 7.038920 46 H 2.460553 6.378757 8.540797 5.654808 5.005808 47 H 5.844778 9.813123 11.704068 3.497259 8.886348 48 H 4.853571 8.320132 10.552561 3.495726 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899791 3.863365 2.487631 0.000000 16 C 3.175798 3.077139 1.395127 3.822406 4.502623 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463751 5.896515 4.266586 2.218629 19 C 4.456039 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406078 5.983122 5.409423 22 C 3.907416 4.484309 6.149888 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164983 6.527977 24 C 4.932263 5.639584 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686677 8.310121 6.611293 4.721901 27 C 5.226541 6.042649 7.130993 5.283539 4.131419 28 C 7.355512 7.864160 9.434607 7.671558 5.972226 29 C 6.590226 7.322477 8.409752 6.556354 5.515668 30 C 7.549008 8.152075 9.487564 7.655858 6.312835 31 C 8.920468 9.489955 10.793055 8.952052 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054399 35 H 2.161875 4.182065 3.502970 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768526 3.741838 39 H 3.743122 3.894107 2.131559 3.592661 4.909103 40 H 5.173258 5.056533 3.427956 5.630724 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941144 2.866207 3.708796 6.203542 5.551298 43 H 4.942765 5.336146 7.143736 5.843076 3.495903 44 H 6.458120 4.455892 4.812770 7.234431 7.034438 45 H 6.337649 6.752555 8.532901 6.953680 4.842991 46 H 4.581351 5.543493 6.331373 4.472237 3.732724 47 H 8.292673 8.714794 10.397279 8.667364 6.866172 48 H 7.060263 7.833653 8.699384 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127913 6.923521 4.113614 4.742115 22 C 6.648666 7.239594 1.376697 8.009932 8.519022 23 C 2.366313 2.385840 8.640817 1.387369 1.386608 24 C 7.941047 7.779465 1.463897 9.287156 9.147581 25 C 4.566206 4.128953 7.413985 5.155740 4.760371 26 C 9.123562 9.107737 2.503404 10.489830 10.477926 27 C 8.195543 7.622834 2.482200 9.482273 8.981275 28 C 10.335558 10.121416 3.772486 11.691090 11.500314 29 C 9.522873 8.802425 3.759234 10.792269 10.148689 30 C 10.524077 9.993139 4.270643 11.837827 11.359537 31 C 11.873219 11.218165 5.694048 13.171561 12.572855 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698077 5.457753 5.719119 34 H 2.952487 4.199793 4.724655 4.237560 5.202144 35 H 4.539354 3.777872 4.083897 5.555851 4.933737 36 H 3.349695 2.966040 5.334029 4.133218 3.812909 37 H 4.556415 4.597008 4.285215 5.520691 5.550461 38 H 3.973921 2.854278 4.934475 5.021096 4.166346 39 H 3.352851 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307297 4.621230 7.160111 3.950648 5.121861 43 H 7.561720 8.271441 2.221414 8.914803 9.539526 44 H 5.447492 4.658550 8.147609 5.912385 5.173676 45 H 9.206789 9.460038 2.733649 10.582457 10.810950 46 H 7.468714 6.705642 2.674490 8.703322 8.042705 47 H 11.247786 11.132233 4.647639 12.615164 12.512765 48 H 9.894483 8.925788 4.628871 11.104678 10.231618 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713149 8.830170 0.000000 24 C 8.026600 2.531917 9.800241 0.000000 25 C 2.087876 7.663843 5.218620 8.240855 0.000000 26 C 8.986526 3.010135 11.079746 1.404559 9.261212 27 C 8.379150 3.777843 9.802798 1.404032 8.284848 28 C 10.111626 4.392845 12.196990 2.426376 10.191831 29 C 9.574003 4.954289 11.044421 2.426678 9.309573 30 C 10.387378 5.210117 12.189878 2.806850 10.221499 31 C 11.661010 6.609104 13.463826 4.230266 11.360631 32 H 4.769389 4.220787 4.864376 5.680622 5.927664 33 H 3.261606 3.776651 6.106608 4.770194 3.893247 34 H 2.650192 4.433254 5.189380 6.035041 4.135253 35 H 6.311145 4.898834 5.690178 4.866033 6.504187 36 H 5.949922 5.809744 4.299432 6.363401 6.446795 37 H 6.865393 4.714488 5.933716 5.295839 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226883 39 H 4.612225 7.203450 3.373450 7.386033 4.188984 40 H 4.580895 8.529221 2.162871 10.014058 5.866169 41 H 5.566473 9.384011 2.144896 9.807553 5.255283 42 H 1.081392 6.871798 4.810555 8.371952 3.148959 43 H 7.543913 1.080710 9.798237 2.938109 8.440320 44 H 3.132419 8.506092 5.763710 8.848841 1.081007 45 H 8.994498 2.702872 11.293046 2.164293 9.476074 46 H 7.860297 4.051100 8.925173 2.148091 7.682236 47 H 10.907127 5.049339 13.172446 3.409734 11.037107 48 H 10.010305 5.899637 11.225783 3.410383 9.555906 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789102 0.000000 29 C 2.788945 1.384596 2.427961 0.000000 30 C 2.413511 2.413581 1.404877 1.403642 0.000000 31 C 3.714616 3.715231 2.451278 2.450737 1.423416 32 H 6.801662 6.138717 8.069424 7.517055 8.391005 33 H 5.746232 5.232931 6.893493 6.470550 7.216638 34 H 6.978744 6.630210 8.243285 7.949883 8.682472 35 H 6.243822 4.595710 7.172041 5.786742 6.984209 36 H 7.691897 6.284344 8.739060 7.523696 8.673371 37 H 6.527509 5.375435 7.590394 6.621019 7.638765 38 H 6.927907 5.493324 7.831218 6.589768 7.690648 39 H 8.742518 7.056206 9.650284 8.145993 9.392192 40 H 11.160579 10.311508 12.408545 11.647651 12.640892 41 H 11.164990 9.507458 12.113428 10.597361 11.862707 42 H 9.275030 8.864435 10.475326 10.112717 10.866505 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868449 8.761782 10.700647 9.684689 10.623039 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873858 1.084767 3.410385 2.159670 48 H 3.873862 2.147713 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542909 3.312228 0.000000 34 H 10.058493 2.565105 1.776635 0.000000 35 H 8.217834 3.060441 4.286115 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929663 2.487163 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464484 39 H 10.550665 4.310621 4.500695 4.652960 3.455205 40 H 14.000043 4.536776 6.138609 4.708167 6.439260 41 H 13.013256 5.809566 6.567533 6.204943 5.485713 42 H 12.184125 4.674072 3.656311 2.544772 6.692806 43 H 6.608129 5.157158 4.584693 5.188154 5.963969 44 H 11.679564 6.869986 4.781296 5.187250 7.118221 45 H 4.580053 6.829907 5.822402 6.886257 6.743327 46 H 4.593948 5.574520 4.861668 6.218390 3.671026 47 H 2.674326 8.946703 7.719849 9.030241 8.213131 48 H 2.673213 8.048687 7.041220 8.551432 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947234 6.184767 5.997771 4.953095 0.000000 41 H 4.479455 6.245566 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550682 5.269995 4.180367 43 H 6.856123 5.696426 6.559555 8.254945 9.368409 44 H 7.139459 8.291782 3.748841 4.557407 6.651521 45 H 8.034285 6.818257 7.356712 9.205900 11.167296 46 H 5.409357 4.673332 4.710948 6.088206 9.580726 47 H 9.744486 8.545450 8.813017 10.686977 13.296082 48 H 7.740087 6.971233 6.776928 8.169663 12.013953 41 42 43 44 45 41 H 0.000000 42 H 6.035457 0.000000 43 H 10.423338 7.520675 0.000000 44 H 5.466321 4.165387 9.284466 0.000000 45 H 11.572420 9.170734 2.215658 10.156760 0.000000 46 H 8.519714 8.394411 4.799358 8.135878 4.297713 47 H 13.148645 11.230414 4.669997 11.550425 2.454574 48 H 10.575241 10.625102 6.335720 9.833299 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935828 0.0605729 0.0594234 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 3101.9883393889 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2427 767. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3064 372. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000346 -0.000004198 -0.000002100 2 9 -0.000000234 -0.000003043 -0.000002140 3 9 0.000000265 0.000002009 -0.000002580 4 8 0.000000158 0.000001880 0.000000731 5 7 -0.000000271 -0.000001564 0.000003063 6 7 -0.000000067 -0.000000273 -0.000001221 7 7 -0.000000169 0.000000185 0.000004445 8 7 -0.000000385 -0.000001651 0.000005105 9 7 0.000000308 0.000003342 0.000002552 10 6 -0.000000007 0.000000031 -0.000000297 11 6 0.000000054 -0.000000489 -0.000002383 12 6 -0.000000248 -0.000001883 0.000001303 13 6 0.000000045 0.000000556 -0.000000938 14 6 0.000000297 0.000001497 -0.000003863 15 6 -0.000000093 -0.000001395 -0.000001876 16 6 0.000000017 -0.000000976 -0.000001836 17 6 0.000000325 0.000002659 -0.000000590 18 6 -0.000000142 -0.000001545 -0.000000834 19 6 0.000000067 -0.000000555 -0.000002331 20 6 0.000000383 0.000003191 -0.000001206 21 6 -0.000000357 -0.000002673 0.000003493 22 6 -0.000000337 -0.000003741 -0.000001143 23 6 0.000000216 0.000001550 -0.000002042 24 6 -0.000000021 -0.000000523 -0.000000111 25 6 -0.000000165 0.000000059 0.000005525 26 6 -0.000000090 -0.000001748 0.000000328 27 6 0.000000243 0.000001752 0.000000114 28 6 -0.000000075 -0.000000757 0.000000777 29 6 0.000000457 0.000002759 0.000001013 30 6 0.000000235 0.000001507 0.000001229 31 6 -0.000000303 0.000002380 0.000002236 32 1 -0.000000035 -0.000001751 -0.000003281 33 1 -0.000000299 -0.000002000 0.000001994 34 1 -0.000000358 -0.000003414 0.000000471 35 1 0.000000390 0.000002776 -0.000003032 36 1 0.000000389 0.000002141 -0.000004287 37 1 0.000000309 0.000001078 -0.000005381 38 1 0.000000129 0.000001950 0.000002169 39 1 0.000000387 0.000003902 0.000000022 40 1 -0.000000077 -0.000001825 -0.000003019 41 1 0.000000515 0.000004812 -0.000000974 42 1 -0.000000501 -0.000004072 0.000002603 43 1 -0.000000450 -0.000005066 -0.000001007 44 1 -0.000000139 0.000001267 0.000006809 45 1 -0.000000372 -0.000003540 0.000000151 46 1 0.000000253 0.000002701 -0.000000142 47 1 -0.000000283 -0.000001785 0.000001335 48 1 0.000000383 0.000004481 0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006809 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000040 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 20 21 78 Trust test= 0.00D+00 RLast= 8.00D-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00236 0.00293 0.00416 0.00550 Eigenvalues --- 0.00730 0.00981 0.01363 0.01430 0.01528 Eigenvalues --- 0.01577 0.01805 0.01916 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02153 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02427 Eigenvalues --- 0.02466 0.02501 0.02863 0.03757 0.04014 Eigenvalues --- 0.04916 0.05010 0.05180 0.05484 0.05629 Eigenvalues --- 0.05679 0.05856 0.06545 0.06824 0.07098 Eigenvalues --- 0.07944 0.08136 0.08426 0.09286 0.12623 Eigenvalues --- 0.14353 0.14637 0.15511 0.15978 0.15998 Eigenvalues --- 0.16001 0.16007 0.16011 0.16021 0.16031 Eigenvalues --- 0.16055 0.16062 0.16152 0.16399 0.17301 Eigenvalues --- 0.17710 0.19402 0.19456 0.20340 0.21873 Eigenvalues --- 0.22470 0.22754 0.23278 0.23784 0.23924 Eigenvalues --- 0.24296 0.24352 0.24849 0.24961 0.24999 Eigenvalues --- 0.25104 0.25715 0.26001 0.26647 0.27068 Eigenvalues --- 0.27783 0.29226 0.29495 0.30506 0.31979 Eigenvalues --- 0.32614 0.32948 0.33792 0.34210 0.34471 Eigenvalues --- 0.34529 0.34572 0.34614 0.35045 0.35294 Eigenvalues --- 0.35373 0.35379 0.35427 0.35546 0.35593 Eigenvalues --- 0.35661 0.35870 0.35938 0.36249 0.36778 Eigenvalues --- 0.37214 0.41691 0.41923 0.42210 0.42641 Eigenvalues --- 0.43199 0.43711 0.44831 0.45399 0.46033 Eigenvalues --- 0.46677 0.46800 0.47052 0.47356 0.47564 Eigenvalues --- 0.47893 0.48450 0.48884 0.50605 0.51151 Eigenvalues --- 0.52448 0.53066 0.55178 0.55288 0.60095 Eigenvalues --- 0.62568 0.63568 1.22167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-8.99138917D-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= 1.32574951D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000296 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 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3.13655 D84 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D85 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D86 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 D87 -3.13319 0.00000 0.00000 -0.00000 -0.00000 -3.13319 D88 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13589 0.00000 0.00000 0.00000 0.00000 3.13589 D90 -0.00609 0.00000 0.00000 0.00000 0.00000 -0.00609 D91 -0.01013 0.00000 0.00000 0.00000 0.00000 -0.01012 D92 3.13108 0.00000 0.00000 0.00000 0.00000 3.13108 D93 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D94 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D102 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-5.851039D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457133 2.590299 2 9 0 -3.561216 -1.044536 1.720199 3 9 0 -6.948471 -0.992498 -1.519582 4 8 0 -0.807966 0.396975 -1.196145 5 7 0 -2.255496 1.996878 0.865944 6 7 0 1.600500 -1.023720 0.196346 7 7 0 -2.029988 2.790302 -0.216734 8 7 0 -3.936927 3.410367 0.845886 9 7 0 8.793498 0.589429 -1.734731 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249884 12 6 0 -1.426838 0.829495 1.088576 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411121 -0.971224 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939266 -0.822877 0.435771 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033545 0.123078 20 6 0 -4.766597 -0.363460 -2.154536 21 6 0 -3.398353 2.372217 1.469224 22 6 0 2.417463 -1.094122 2.365326 23 6 0 -5.661037 -0.795930 -1.187256 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067695 3.617779 -0.173477 26 6 0 5.138160 -0.428333 1.262853 27 6 0 4.130930 -0.412515 -0.931875 28 6 0 6.369391 -0.129021 0.707639 29 6 0 5.357837 -0.113188 -1.499509 30 6 0 6.490291 0.031072 -0.682841 31 6 0 7.754766 0.337879 -1.259975 32 1 0 -1.481428 -1.970429 1.006731 33 1 0 -0.386717 1.149851 1.197309 34 1 0 -1.753141 0.369437 2.022094 35 1 0 -0.119315 -1.965826 -1.733876 36 1 0 -1.751781 -2.572785 -1.400851 37 1 0 -0.343381 -3.382357 -0.695411 38 1 0 -1.066911 1.333379 -1.264873 39 1 0 -2.718395 0.168887 -2.525223 40 1 0 -5.976046 -1.367665 0.874757 41 1 0 -5.107014 -0.188737 -3.168406 42 1 0 -3.781568 1.871231 2.347613 43 1 0 3.091539 -1.057682 3.209262 44 1 0 -3.188792 4.403061 -0.906446 45 1 0 5.064399 -0.547708 2.339266 46 1 0 3.252311 -0.524460 -1.557673 47 1 0 7.243063 -0.017194 1.340813 48 1 0 5.449592 0.010671 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687470 0.000000 4 O 4.498564 4.261855 6.304050 0.000000 5 N 4.899378 3.418312 6.054016 2.984501 0.000000 6 N 2.573582 5.381995 8.719534 3.123797 4.943791 7 N 5.806094 4.560959 6.340225 2.860175 1.361090 8 N 6.986251 4.555408 5.835242 4.800085 2.196716 9 N 9.349465 12.932338 15.822717 9.618484 11.437863 10 C 3.770001 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372762 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621071 18 C 2.543161 6.290643 9.970322 4.343083 5.731331 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763889 3.429828 5.732156 4.209023 1.345715 22 C 1.710460 6.013589 10.140195 5.030988 5.799912 23 C 7.480102 3.595045 1.344085 4.997539 4.859333 24 C 3.975739 7.678378 11.131057 5.174413 6.774631 25 C 6.932059 5.056358 6.174713 4.065195 2.089829 26 C 4.688126 8.733156 12.415589 6.487234 7.791362 27 C 4.985196 8.161008 11.110126 5.011766 7.058595 28 C 6.063033 10.023992 13.530394 7.444160 8.884435 29 C 6.297778 9.528035 12.337698 6.194306 8.246853 30 C 6.763945 10.390589 13.503634 7.325429 9.096808 31 C 8.182724 11.783207 14.765584 8.563174 10.367119 32 H 2.792925 2.385756 6.101407 3.303152 4.044567 33 H 3.170874 3.894380 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433489 3.354278 2.058545 35 H 4.442130 4.962469 6.901497 2.519171 5.198592 36 H 4.846535 3.917978 5.432954 3.122845 5.125808 37 H 3.965151 4.653498 7.072333 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880185 40 H 6.952787 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402226 42 H 5.636792 2.990636 5.760679 4.855303 2.130734 43 H 2.444027 6.817378 11.098108 6.060509 6.588798 44 H 7.884881 6.059231 6.604784 4.669153 3.130835 45 H 4.405428 8.662062 12.625275 6.919265 7.888375 46 H 4.927606 7.578858 10.211585 4.179186 6.524339 47 H 6.756441 10.859642 14.509746 8.451436 9.721349 48 H 7.127399 10.037101 12.483145 6.418970 8.668490 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148813 13.292141 0.000000 10 C 3.259168 2.981869 4.402339 10.470674 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659952 2.431540 3.608372 10.605846 1.545998 13 C 4.680331 3.328749 4.134558 11.885782 1.529509 14 C 2.976474 5.407151 6.876435 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138377 4.253063 12.993421 2.566595 17 C 5.484095 3.631047 4.467595 12.256571 2.548475 18 C 1.377935 6.116900 7.904878 6.863498 4.428013 19 C 6.872886 5.024723 4.696082 14.280176 3.858790 20 C 6.819275 4.603294 4.892100 13.600016 3.841542 21 C 6.175851 2.211259 1.325280 12.731257 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395685 5.194948 4.979874 14.531088 4.325238 24 C 2.452588 6.937155 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340840 4.068920 26 C 3.742588 7.995694 9.862387 4.835581 6.806982 27 C 2.837169 6.980428 9.103031 4.836116 5.720666 28 C 4.878959 8.940161 10.898008 3.515342 7.934956 29 C 4.221679 8.040879 10.213176 3.514650 7.021093 30 C 5.078938 8.968041 11.067227 2.592875 8.036574 31 C 6.469144 10.141211 12.270718 1.169459 9.362332 32 H 3.324343 4.945942 5.916782 10.938126 2.137609 33 H 3.110525 2.718628 4.223437 9.653356 2.161684 34 H 4.064622 3.309015 3.924238 11.197935 2.202371 35 H 2.751560 5.345385 7.080451 9.271870 2.816165 36 H 4.023484 5.499294 6.754316 11.014263 2.759546 37 H 3.183877 6.416813 7.837746 10.016877 3.494605 38 H 3.847876 2.036846 4.123854 9.899591 1.933668 39 H 5.242337 3.560174 4.832844 11.546663 2.715847 40 H 7.614629 5.835359 5.195039 15.125445 4.720079 41 H 7.550462 5.201454 5.516991 13.995899 4.713407 42 H 6.478838 3.238610 2.155983 13.283104 3.897697 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321435 2.102266 2.148444 12.601791 4.909997 45 H 4.100889 8.246561 9.945874 5.638858 7.038923 46 H 2.460554 6.378750 8.540790 5.654808 5.005806 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320126 10.552555 3.495725 7.398330 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502622 17 C 3.561176 3.648071 1.396619 3.590789 4.895072 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406079 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164983 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686680 8.310122 6.611292 4.721901 27 C 5.226541 6.042648 7.130992 5.283540 4.131420 28 C 7.355512 7.864163 9.434608 7.671557 5.972226 29 C 6.590226 7.322476 8.409751 6.556355 5.515669 30 C 7.549008 8.152075 9.487564 7.655858 6.312835 31 C 8.920467 9.489954 10.793054 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502970 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718600 3.426271 5.353910 7.006904 42 H 4.941145 2.866207 3.708797 6.203543 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458119 4.455892 4.812770 7.234431 7.034438 45 H 6.337649 6.752560 8.532904 6.953678 4.842991 46 H 4.581351 5.543489 6.331371 4.472240 3.732724 47 H 8.292673 8.714797 10.397280 8.667363 6.866172 48 H 7.060264 7.833650 8.699382 6.854885 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125542 2.427335 0.000000 21 C 3.401358 4.127913 6.923521 4.113616 4.742115 22 C 6.648667 7.239595 1.376698 8.009932 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779465 1.463898 9.287156 9.147581 25 C 4.566207 4.128952 7.413986 5.155741 4.760371 26 C 9.123563 9.107739 2.503404 10.489831 10.477927 27 C 8.195542 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522873 8.802424 3.759234 10.792268 10.148688 30 C 10.524076 9.993138 4.270643 11.837827 11.359537 31 C 11.873218 11.218164 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698077 5.457753 5.719119 34 H 2.952487 4.199792 4.724656 4.237559 5.202143 35 H 4.539353 3.777872 4.083896 5.555850 4.933738 36 H 3.349694 2.966041 5.334029 4.133217 3.812909 37 H 4.556414 4.597008 4.285215 5.520690 5.550462 38 H 3.973922 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559269 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307299 4.621231 7.160112 3.950650 5.121862 43 H 7.561720 8.271441 2.221414 8.914803 9.539527 44 H 5.447493 4.658549 8.147609 5.912386 5.173676 45 H 9.206791 9.460041 2.733649 10.582459 10.810952 46 H 7.468712 6.705640 2.674490 8.703320 8.042702 47 H 11.247788 11.132235 4.647639 12.615165 12.512766 48 H 9.894482 8.925786 4.628870 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713150 8.830171 0.000000 24 C 8.026600 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218620 8.240856 0.000000 26 C 8.986530 3.010135 11.079748 1.404559 9.261216 27 C 8.379147 3.777843 9.802797 1.404032 8.284844 28 C 10.111629 4.392845 12.196991 2.426376 10.191834 29 C 9.574000 4.954289 11.044420 2.426678 9.309569 30 C 10.387378 5.210116 12.189878 2.806850 10.221498 31 C 11.661009 6.609103 13.463825 4.230265 11.360630 32 H 4.769389 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770195 3.893247 34 H 2.650192 4.433255 5.189379 6.035043 4.135253 35 H 6.311146 4.898833 5.690179 4.866033 6.504187 36 H 5.949922 5.809744 4.299432 6.363401 6.446795 37 H 6.865393 4.714487 5.933716 5.295839 7.529689 38 H 3.740334 5.586768 5.064185 5.679999 3.226883 39 H 4.612224 7.203451 3.373450 7.386033 4.188983 40 H 4.580897 8.529221 2.162871 10.014058 5.866171 41 H 5.566473 9.384011 2.144896 9.807553 5.255282 42 H 1.081392 6.871799 4.810556 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763710 8.848841 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476081 46 H 7.860291 4.051100 8.925171 2.148091 7.682228 47 H 10.907131 5.049339 13.172447 3.409734 11.037113 48 H 10.010300 5.899637 11.225781 3.410383 9.555899 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746235 5.232929 6.893496 6.470549 7.216638 34 H 6.978747 6.630209 8.243288 7.949883 8.682473 35 H 6.243822 4.595711 7.172040 5.786743 6.984208 36 H 7.691897 6.284345 8.739059 7.523697 8.673370 37 H 6.527507 5.375438 7.590392 6.621021 7.638765 38 H 6.927909 5.493321 7.831220 6.589765 7.690648 39 H 8.742519 7.056205 9.650285 8.145992 9.392191 40 H 11.160579 10.311508 12.408545 11.647650 12.640891 41 H 11.164992 9.507457 12.113429 10.597360 11.862707 42 H 9.275033 8.864432 10.475328 10.112715 10.866505 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868452 8.761778 10.700650 9.684685 10.623038 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542909 3.312228 0.000000 34 H 10.058493 2.565105 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714887 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310622 4.500695 4.652959 3.455206 40 H 14.000042 4.536776 6.138609 4.708166 6.439259 41 H 13.013255 5.809567 6.567533 6.204943 5.485714 42 H 12.184124 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584694 5.188156 5.963968 44 H 11.679562 6.869987 4.781296 5.187250 7.118220 45 H 4.580052 6.829907 5.822408 6.886262 6.743325 46 H 4.593947 5.574521 4.861663 6.218387 3.671028 47 H 2.674325 8.946702 7.719853 9.030245 8.213129 48 H 2.673213 8.048687 7.041216 8.551430 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997772 4.953095 0.000000 41 H 4.479456 6.245567 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550682 5.269995 4.180370 43 H 6.856123 5.696425 6.559555 8.254945 9.368410 44 H 7.139459 8.291781 3.748840 4.557406 6.651523 45 H 8.034284 6.818254 7.356716 9.205902 11.167298 46 H 5.409359 4.673336 4.710942 6.088203 9.580725 47 H 9.744485 8.545447 8.813020 10.686979 13.296083 48 H 7.740088 6.971237 6.776923 8.169661 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035457 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466320 4.165387 9.284467 0.000000 45 H 11.572422 9.170740 2.215658 10.156768 0.000000 46 H 8.519712 8.394406 4.799358 8.135870 4.297713 47 H 13.148646 11.230418 4.669997 11.550431 2.454574 48 H 10.575239 10.625098 6.335720 9.833291 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594233 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 3101.9883272894 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1272 577. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.71D-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 -0.000000354 -0.000004205 -0.000002073 2 9 -0.000000245 -0.000003042 -0.000002130 3 9 0.000000249 0.000002009 -0.000002587 4 8 0.000000145 0.000001886 0.000000694 5 7 -0.000000331 -0.000001540 0.000003054 6 7 -0.000000034 -0.000000264 -0.000001205 7 7 -0.000000140 0.000000103 0.000004483 8 7 -0.000000417 -0.000001637 0.000005126 9 7 0.000000183 0.000003315 0.000002613 10 6 -0.000000029 0.000000045 -0.000000290 11 6 0.000000055 -0.000000482 -0.000002370 12 6 -0.000000254 -0.000001856 0.000001310 13 6 0.000000033 0.000000561 -0.000000965 14 6 0.000000294 0.000001501 -0.000003863 15 6 -0.000000047 -0.000001399 -0.000001888 16 6 0.000000046 -0.000000955 -0.000001832 17 6 0.000000358 0.000002656 -0.000000553 18 6 -0.000000113 -0.000001550 -0.000000838 19 6 0.000000052 -0.000000564 -0.000002320 20 6 0.000000394 0.000003196 -0.000001230 21 6 -0.000000269 -0.000002695 0.000003446 22 6 -0.000000336 -0.000003734 -0.000001179 23 6 0.000000240 0.000001548 -0.000002025 24 6 -0.000000068 -0.000000534 -0.000000099 25 6 -0.000000190 0.000000098 0.000005520 26 6 -0.000000178 -0.000001779 0.000000369 27 6 0.000000137 0.000001738 0.000000166 28 6 -0.000000129 -0.000000803 0.000001039 29 6 0.000000221 0.000002735 0.000000873 30 6 0.000000067 0.000001467 0.000001322 31 6 0.000000345 0.000002531 0.000001930 32 1 -0.000000046 -0.000001759 -0.000003276 33 1 -0.000000288 -0.000002016 0.000001992 34 1 -0.000000353 -0.000003419 0.000000479 35 1 0.000000392 0.000002777 -0.000003033 36 1 0.000000385 0.000002137 -0.000004289 37 1 0.000000311 0.000001078 -0.000005379 38 1 0.000000124 0.000001941 0.000002168 39 1 0.000000383 0.000003910 0.000000008 40 1 -0.000000078 -0.000001824 -0.000003022 41 1 0.000000511 0.000004810 -0.000000970 42 1 -0.000000514 -0.000004073 0.000002593 43 1 -0.000000466 -0.000005063 -0.000001023 44 1 -0.000000139 0.000001263 0.000006819 45 1 -0.000000366 -0.000003526 0.000000128 46 1 0.000000273 0.000002696 -0.000000132 47 1 -0.000000222 -0.000001769 0.000001358 48 1 0.000000409 0.000004486 0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006819 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000019 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 20 21 79 Trust test= 0.00D+00 RLast= 9.79D-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00295 0.00417 0.00550 Eigenvalues --- 0.00730 0.00980 0.01361 0.01430 0.01528 Eigenvalues --- 0.01577 0.01805 0.01916 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02427 Eigenvalues --- 0.02467 0.02499 0.02862 0.03761 0.04015 Eigenvalues --- 0.04916 0.05010 0.05176 0.05487 0.05628 Eigenvalues --- 0.05679 0.05854 0.06547 0.06826 0.07097 Eigenvalues --- 0.07949 0.08137 0.08426 0.09287 0.12625 Eigenvalues --- 0.14342 0.14642 0.15518 0.15978 0.15998 Eigenvalues --- 0.16001 0.16007 0.16011 0.16021 0.16029 Eigenvalues --- 0.16055 0.16063 0.16157 0.16397 0.17317 Eigenvalues --- 0.17716 0.19405 0.19454 0.20364 0.21876 Eigenvalues --- 0.22472 0.22759 0.23278 0.23787 0.23928 Eigenvalues --- 0.24299 0.24346 0.24842 0.24963 0.24993 Eigenvalues --- 0.25103 0.25720 0.26002 0.26651 0.27050 Eigenvalues --- 0.27781 0.29243 0.29495 0.30503 0.31976 Eigenvalues --- 0.32636 0.32962 0.33801 0.34213 0.34468 Eigenvalues --- 0.34529 0.34576 0.34613 0.35046 0.35306 Eigenvalues --- 0.35370 0.35378 0.35427 0.35546 0.35593 Eigenvalues --- 0.35661 0.35878 0.35936 0.36254 0.36772 Eigenvalues --- 0.37269 0.41686 0.41937 0.42224 0.42756 Eigenvalues --- 0.43207 0.43725 0.44878 0.45418 0.45915 Eigenvalues --- 0.46649 0.46682 0.46953 0.47349 0.47537 Eigenvalues --- 0.47914 0.48366 0.48891 0.50652 0.51178 Eigenvalues --- 0.52393 0.53078 0.55126 0.55292 0.60041 Eigenvalues --- 0.62598 0.63536 1.22192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.99260085D-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= 1.32133980D-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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 -0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89786 -0.00000 0.00000 -0.00000 -0.00000 1.89786 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 -0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 -0.00000 -0.00000 2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 -0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A83 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A84 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 -0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D2 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13643 -0.00000 0.00000 0.00000 0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 -0.00000 -0.00000 -2.87903 D6 -0.80396 -0.00000 0.00000 -0.00000 -0.00000 -0.80396 D7 1.31909 0.00000 0.00000 -0.00000 -0.00000 1.31909 D8 3.00415 0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 0.00000 0.00000 0.00000 0.00000 0.01596 D10 -1.03730 -0.00000 0.00000 -0.00000 -0.00000 -1.03730 D11 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D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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=-1.488575D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590299 2 9 0 -3.561217 -1.044535 1.720198 3 9 0 -6.948470 -0.992498 -1.519585 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865946 6 7 0 1.600500 -1.023720 0.196346 7 7 0 -2.029990 2.790302 -0.216731 8 7 0 -3.936929 3.410366 0.845888 9 7 0 8.793499 0.589426 -1.734732 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249884 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033544 0.123076 20 6 0 -4.766596 -0.363460 -2.154537 21 6 0 -3.398354 2.372216 1.469226 22 6 0 2.417463 -1.094121 2.365326 23 6 0 -5.661036 -0.795930 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173474 26 6 0 5.138159 -0.428330 1.262853 27 6 0 4.130930 -0.412518 -0.931876 28 6 0 6.369391 -0.129019 0.707638 29 6 0 5.357838 -0.113192 -1.499510 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754767 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753141 0.369436 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751781 -2.572784 -1.400851 37 1 0 -0.343380 -3.382356 -0.695412 38 1 0 -1.066911 1.333380 -1.264873 39 1 0 -2.718393 0.168887 -2.525223 40 1 0 -5.976046 -1.367665 0.874755 41 1 0 -5.107012 -0.188738 -3.168408 42 1 0 -3.781569 1.871229 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188794 4.403062 -0.906442 45 1 0 5.064398 -0.547702 2.339266 46 1 0 3.252312 -0.524465 -1.557674 47 1 0 7.243063 -0.017190 1.340813 48 1 0 5.449593 0.010665 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054016 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806093 4.560957 6.340225 2.860175 1.361090 8 N 6.986250 4.555405 5.835242 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503032 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347468 4.869726 4.339877 20 C 7.366536 4.114654 2.357844 4.143372 4.582589 21 C 5.763888 3.429825 5.732156 4.209024 1.345715 22 C 1.710460 6.013590 10.140195 5.030987 5.799911 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932059 5.056356 6.174712 4.065196 2.089829 26 C 4.688126 8.733157 12.415589 6.487233 7.791362 27 C 4.985196 8.161010 11.110125 5.011767 7.058598 28 C 6.063033 10.023993 13.530393 7.444159 8.884436 29 C 6.297778 9.528036 12.337698 6.194307 8.246857 30 C 6.763945 10.390590 13.503634 7.325430 9.096810 31 C 8.182725 11.783209 14.765584 8.563174 10.367122 32 H 2.792925 2.385758 6.101407 3.303152 4.044567 33 H 3.170873 3.894379 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962469 6.901495 2.519171 5.198592 36 H 4.846536 3.917978 5.432953 3.122846 5.125808 37 H 3.965152 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952788 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636791 2.990633 5.760679 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059229 6.604784 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919263 7.888373 46 H 4.927606 7.578859 10.211585 4.179188 6.524344 47 H 6.756441 10.859643 14.509745 8.451434 9.721348 48 H 7.127399 10.037103 12.483144 6.418972 8.668494 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148816 13.292144 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134558 11.885782 1.529509 14 C 2.976473 5.407151 6.876435 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138375 4.253062 12.993421 2.566595 17 C 5.484094 3.631048 4.467596 12.256571 2.548475 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024722 4.696081 14.280176 3.858789 20 C 6.819274 4.603294 4.892102 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979875 14.531088 4.325238 24 C 2.452588 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995694 9.862387 4.835582 6.806982 27 C 2.837169 6.980432 9.103034 4.836116 5.720667 28 C 4.878959 8.940162 10.898008 3.515343 7.934956 29 C 4.221679 8.040883 10.213180 3.514651 7.021094 30 C 5.078938 8.968044 11.067229 2.592875 8.036574 31 C 6.469144 10.141214 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110526 2.718628 4.223437 9.653358 2.161684 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751560 5.345386 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754316 11.014262 2.759547 37 H 3.183876 6.416813 7.837746 10.016876 3.494605 38 H 3.847877 2.036846 4.123855 9.899592 1.933668 39 H 5.242336 3.560176 4.832846 11.546662 2.715847 40 H 7.614630 5.835357 5.195037 15.125445 4.720079 41 H 7.550461 5.201455 5.516993 13.995898 4.713406 42 H 6.478839 3.238610 2.155983 13.283106 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601795 4.909997 45 H 4.100889 8.246559 9.945872 5.638858 7.038922 46 H 2.460554 6.378756 8.540796 5.654808 5.005808 47 H 5.844778 9.813127 11.704072 3.497258 8.886350 48 H 4.853571 8.320132 10.552560 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895072 18 C 3.667798 4.463752 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686680 8.310122 6.611292 4.721901 27 C 5.226541 6.042650 7.130993 5.283539 4.131420 28 C 7.355512 7.864163 9.434607 7.671557 5.972226 29 C 6.590226 7.322478 8.409752 6.556354 5.515669 30 C 7.549008 8.152076 9.487564 7.655857 6.312835 31 C 8.920468 9.489956 10.793055 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620949 5.718601 3.426271 5.353908 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336147 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752558 8.532903 6.953679 4.842991 46 H 4.581351 5.543492 6.331372 4.472238 3.732724 47 H 8.292673 8.714797 10.397280 8.667363 6.866172 48 H 7.060263 7.833653 8.699383 6.854883 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127914 6.923522 4.113615 4.742116 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566205 4.128953 7.413986 5.155740 4.760371 26 C 9.123563 9.107738 2.503404 10.489831 10.477926 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555850 4.933736 36 H 3.349694 2.966040 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285215 5.520690 5.550461 38 H 3.973921 2.854278 4.934475 5.021096 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307298 4.621232 7.160112 3.950649 5.121863 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447492 4.658550 8.147610 5.912385 5.173676 45 H 9.206791 9.460039 2.733649 10.582459 10.810951 46 H 7.468713 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615165 12.512765 48 H 9.894483 8.925786 4.628871 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713150 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218620 8.240857 0.000000 26 C 8.986529 3.010136 11.079747 1.404559 9.261216 27 C 8.379150 3.777843 9.802797 1.404032 8.284848 28 C 10.111629 4.392845 12.196991 2.426376 10.191835 29 C 9.574004 4.954290 11.044420 2.426678 9.309574 30 C 10.387380 5.210117 12.189878 2.806850 10.221501 31 C 11.661011 6.609103 13.463825 4.230265 11.360633 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770196 3.893247 34 H 2.650192 4.433255 5.189380 6.035043 4.135252 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949922 5.809744 4.299431 6.363401 6.446795 37 H 6.865393 4.714488 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226884 39 H 4.612226 7.203450 3.373450 7.386032 4.188985 40 H 4.580895 8.529222 2.162871 10.014058 5.866169 41 H 5.566475 9.384010 2.144896 9.807552 5.255284 42 H 1.081392 6.871799 4.810557 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848843 1.081007 45 H 8.994502 2.702872 11.293048 2.164293 9.476079 46 H 7.860296 4.051100 8.925171 2.148091 7.682234 47 H 10.907131 5.049339 13.172446 3.409734 11.037112 48 H 10.010304 5.899637 11.225781 3.410383 9.555905 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746235 5.232932 6.893496 6.470551 7.216640 34 H 6.978747 6.630211 8.243288 7.949884 8.682474 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284344 8.739059 7.523696 8.673370 37 H 6.527507 5.375435 7.590392 6.621019 7.638763 38 H 6.927908 5.493323 7.831219 6.589767 7.690649 39 H 8.742517 7.056204 9.650283 8.145991 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507456 12.113427 10.597359 11.862706 42 H 9.275033 8.864435 10.475329 10.112718 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868452 8.761782 10.700651 9.684690 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560994 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439259 41 H 13.013254 5.809567 6.567533 6.204944 5.485712 42 H 12.184126 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679566 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822406 6.886261 6.743326 46 H 4.593948 5.574520 4.861667 6.218390 3.671027 47 H 2.674326 8.946702 7.719853 9.030245 8.213130 48 H 2.673213 8.048687 7.041220 8.551432 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116940 4.647604 2.381579 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269996 4.180368 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139459 8.291782 3.748841 4.557408 6.651520 45 H 8.034284 6.818255 7.356714 9.205900 11.167298 46 H 5.409358 4.673333 4.710946 6.088203 9.580725 47 H 9.744485 8.545448 8.813019 10.686977 13.296084 48 H 7.740087 6.971234 6.776927 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466321 4.165387 9.284467 0.000000 45 H 11.572420 9.170738 2.215658 10.156765 0.000000 46 H 8.519711 8.394410 4.799358 8.135876 4.297713 47 H 13.148644 11.230418 4.669997 11.550430 2.454574 48 H 10.575238 10.625101 6.335721 9.833298 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883240659 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1627 1463. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3064 372. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000361 -0.000004196 -0.000002060 2 9 -0.000000223 -0.000003059 -0.000002076 3 9 0.000000320 0.000002017 -0.000002565 4 8 0.000000172 0.000001874 0.000000695 5 7 -0.000000239 -0.000001546 0.000002982 6 7 0.000000026 -0.000000253 -0.000001194 7 7 -0.000000180 0.000000240 0.000004394 8 7 -0.000000390 -0.000001627 0.000005084 9 7 0.000000186 0.000003316 0.000002610 10 6 0.000000028 0.000000047 -0.000000306 11 6 0.000000056 -0.000000491 -0.000002393 12 6 -0.000000239 -0.000001904 0.000001306 13 6 0.000000108 0.000000582 -0.000000941 14 6 0.000000296 0.000001498 -0.000003865 15 6 -0.000000065 -0.000001397 -0.000001871 16 6 -0.000000055 -0.000000991 -0.000001793 17 6 0.000000276 0.000002667 -0.000000675 18 6 -0.000000087 -0.000001530 -0.000000841 19 6 0.000000012 -0.000000555 -0.000002382 20 6 0.000000351 0.000003174 -0.000001178 21 6 -0.000000421 -0.000002656 0.000003550 22 6 -0.000000317 -0.000003737 -0.000001221 23 6 0.000000240 0.000001556 -0.000002045 24 6 -0.000000040 -0.000000529 -0.000000097 25 6 -0.000000120 0.000000013 0.000005537 26 6 -0.000000287 -0.000001788 0.000000304 27 6 0.000000133 0.000001719 0.000000269 28 6 -0.000000153 -0.000000819 0.000001222 29 6 0.000000071 0.000002707 0.000000784 30 6 -0.000000025 0.000001447 0.000001345 31 6 0.000000520 0.000002573 0.000001854 32 1 -0.000000064 -0.000001762 -0.000003262 33 1 -0.000000280 -0.000002004 0.000001989 34 1 -0.000000366 -0.000003438 0.000000510 35 1 0.000000395 0.000002783 -0.000003034 36 1 0.000000374 0.000002138 -0.000004291 37 1 0.000000310 0.000001079 -0.000005375 38 1 0.000000115 0.000001953 0.000002188 39 1 0.000000393 0.000003909 0.000000012 40 1 -0.000000067 -0.000001821 -0.000003023 41 1 0.000000523 0.000004810 -0.000000956 42 1 -0.000000525 -0.000004088 0.000002629 43 1 -0.000000476 -0.000005067 -0.000001036 44 1 -0.000000138 0.000001243 0.000006833 45 1 -0.000000347 -0.000003529 0.000000109 46 1 0.000000299 0.000002709 -0.000000134 47 1 -0.000000182 -0.000001765 0.000001346 48 1 0.000000441 0.000004500 0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006833 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000029 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 20 21 80 Trust test= 0.00D+00 RLast= 5.84D-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00236 0.00293 0.00416 0.00551 Eigenvalues --- 0.00731 0.00980 0.01362 0.01430 0.01528 Eigenvalues --- 0.01578 0.01805 0.01916 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02153 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02427 Eigenvalues --- 0.02466 0.02501 0.02865 0.03763 0.04015 Eigenvalues --- 0.04917 0.05008 0.05180 0.05486 0.05629 Eigenvalues --- 0.05679 0.05855 0.06549 0.06827 0.07095 Eigenvalues --- 0.07950 0.08138 0.08426 0.09287 0.12624 Eigenvalues --- 0.14346 0.14606 0.15510 0.15976 0.15998 Eigenvalues --- 0.16001 0.16007 0.16011 0.16021 0.16027 Eigenvalues --- 0.16055 0.16067 0.16156 0.16401 0.17318 Eigenvalues --- 0.17718 0.19395 0.19454 0.20350 0.21874 Eigenvalues --- 0.22470 0.22747 0.23273 0.23792 0.23928 Eigenvalues --- 0.24300 0.24340 0.24842 0.24963 0.24994 Eigenvalues --- 0.25103 0.25723 0.26000 0.26655 0.27048 Eigenvalues --- 0.27778 0.29246 0.29505 0.30521 0.31968 Eigenvalues --- 0.32580 0.32954 0.33821 0.34215 0.34467 Eigenvalues --- 0.34528 0.34577 0.34613 0.35047 0.35303 Eigenvalues --- 0.35372 0.35379 0.35426 0.35546 0.35597 Eigenvalues --- 0.35662 0.35882 0.35938 0.36229 0.36767 Eigenvalues --- 0.37290 0.41645 0.41893 0.42220 0.42728 Eigenvalues --- 0.43105 0.43773 0.44939 0.45392 0.45951 Eigenvalues --- 0.46662 0.46756 0.46930 0.47340 0.47550 Eigenvalues --- 0.47930 0.48403 0.48886 0.50663 0.51187 Eigenvalues --- 0.52394 0.53081 0.55163 0.55292 0.60029 Eigenvalues --- 0.62597 0.63543 1.22146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.62870417D-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= 1.32864059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 -0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.857741D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457133 2.590299 2 9 0 -3.561216 -1.044536 1.720199 3 9 0 -6.948471 -0.992499 -1.519582 4 8 0 -0.807966 0.396974 -1.196145 5 7 0 -2.255496 1.996878 0.865943 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029988 2.790301 -0.216735 8 7 0 -3.936926 3.410368 0.845884 9 7 0 8.793498 0.589431 -1.734731 10 6 0 -1.523646 -0.146204 -0.106728 11 6 0 -0.842412 -1.501573 0.249885 12 6 0 -1.426838 0.829495 1.088576 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411122 -0.971223 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939266 -0.822877 0.435771 17 6 0 -3.439743 -0.164643 -1.786894 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033545 0.123078 20 6 0 -4.766597 -0.363461 -2.154535 21 6 0 -3.398352 2.372219 1.469223 22 6 0 2.417463 -1.094123 2.365327 23 6 0 -5.661037 -0.795930 -1.187256 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067694 3.617780 -0.173478 26 6 0 5.138160 -0.428337 1.262853 27 6 0 4.130928 -0.412511 -0.931875 28 6 0 6.369392 -0.129024 0.707639 29 6 0 5.357836 -0.113184 -1.499508 30 6 0 6.490291 0.031073 -0.682840 31 6 0 7.754766 0.337880 -1.259975 32 1 0 -1.481428 -1.970429 1.006732 33 1 0 -0.386717 1.149851 1.197308 34 1 0 -1.753141 0.369438 2.022094 35 1 0 -0.119315 -1.965827 -1.733875 36 1 0 -1.751781 -2.572786 -1.400850 37 1 0 -0.343381 -3.382357 -0.695410 38 1 0 -1.066911 1.333378 -1.264874 39 1 0 -2.718395 0.168886 -2.525223 40 1 0 -5.976046 -1.367665 0.874757 41 1 0 -5.107014 -0.188739 -3.168406 42 1 0 -3.781567 1.871233 2.347613 43 1 0 3.091539 -1.057682 3.209262 44 1 0 -3.188791 4.403061 -0.906448 45 1 0 5.064400 -0.547716 2.339266 46 1 0 3.252310 -0.524453 -1.557672 47 1 0 7.243065 -0.017201 1.340813 48 1 0 5.449590 0.010679 -2.573432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899378 3.418312 6.054017 2.984501 0.000000 6 N 2.573582 5.381995 8.719534 3.123797 4.943791 7 N 5.806095 4.560959 6.340225 2.860175 1.361090 8 N 6.986252 4.555409 5.835244 4.800085 2.196716 9 N 9.349466 12.932338 15.822717 9.618484 11.437862 10 C 3.770001 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124516 6.377626 2.386770 3.823022 12 C 3.503034 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372762 2.817500 5.004255 15 C 1.755828 4.176847 7.841292 2.981201 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203070 3.617826 3.614965 2.755113 3.621071 18 C 2.543161 6.290643 9.970322 4.343084 5.731331 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763889 3.429829 5.732157 4.209024 1.345715 22 C 1.710460 6.013589 10.140195 5.030988 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678378 11.131057 5.174413 6.774631 25 C 6.932060 5.056359 6.174714 4.065195 2.089829 26 C 4.688126 8.733156 12.415590 6.487236 7.791364 27 C 4.985196 8.161007 11.110125 5.011764 7.058592 28 C 6.063033 10.023992 13.530394 7.444161 8.884436 29 C 6.297778 9.528034 12.337698 6.194304 8.246850 30 C 6.763945 10.390588 13.503634 7.325429 9.096807 31 C 8.182725 11.783207 14.765585 8.563174 10.367119 32 H 2.792925 2.385756 6.101407 3.303152 4.044567 33 H 3.170875 3.894380 7.418070 2.544188 2.078363 34 H 3.159274 2.315080 6.433489 3.354278 2.058545 35 H 4.442130 4.962468 6.901497 2.519171 5.198592 36 H 4.846535 3.917978 5.432954 3.122846 5.125808 37 H 3.965151 4.653498 7.072333 3.840562 5.918630 38 H 5.098158 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880185 40 H 6.952787 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765992 5.402226 42 H 5.636793 2.990637 5.760680 4.855303 2.130734 43 H 2.444027 6.817378 11.098109 6.060510 6.588799 44 H 7.884882 6.059232 6.604785 4.669153 3.130835 45 H 4.405428 8.662063 12.625276 6.919267 7.888378 46 H 4.927606 7.578856 10.211584 4.179182 6.524334 47 H 6.756441 10.859643 14.509747 8.451437 9.721351 48 H 7.127399 10.037100 12.483144 6.418968 8.668485 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123630 2.269373 0.000000 9 N 7.620403 11.148811 13.292139 0.000000 10 C 3.259168 2.981869 4.402339 10.470674 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659952 2.431540 3.608372 10.605846 1.545998 13 C 4.680330 3.328749 4.134559 11.885782 1.529509 14 C 2.976474 5.407151 6.876436 10.042555 2.541766 15 C 1.301291 4.945036 6.489880 8.878567 2.539430 16 C 5.548573 4.138377 4.253064 12.993421 2.566595 17 C 5.484095 3.631047 4.467596 12.256572 2.548475 18 C 1.377935 6.116900 7.904878 6.863498 4.428013 19 C 6.872886 5.024723 4.696084 14.280176 3.858790 20 C 6.819275 4.603294 4.892102 13.600016 3.841542 21 C 6.175850 2.211259 1.325280 12.731255 3.512918 22 C 2.318807 6.444813 7.935830 7.765221 4.747836 23 C 7.395684 5.194948 4.979876 14.531089 4.325238 24 C 2.452588 6.937155 8.888706 5.399724 5.566855 25 C 6.593354 1.327941 1.355612 12.340839 4.068920 26 C 3.742588 7.995696 9.862388 4.835582 6.806983 27 C 2.837169 6.980424 9.103027 4.836117 5.720664 28 C 4.878959 8.940163 10.898009 3.515343 7.934957 29 C 4.221679 8.040875 10.213172 3.514651 7.021091 30 C 5.078938 8.968040 11.067225 2.592875 8.036574 31 C 6.469144 10.141210 12.270717 1.169459 9.362332 32 H 3.324343 4.945942 5.916782 10.938126 2.137609 33 H 3.110524 2.718628 4.223437 9.653356 2.161684 34 H 4.064622 3.309015 3.924237 11.197935 2.202371 35 H 2.751560 5.345385 7.080451 9.271871 2.816165 36 H 4.023484 5.499294 6.754317 11.014264 2.759547 37 H 3.183877 6.416813 7.837747 10.016878 3.494605 38 H 3.847876 2.036846 4.123855 9.899590 1.933668 39 H 5.242337 3.560174 4.832845 11.546663 2.715847 40 H 7.614629 5.835359 5.195040 15.125445 4.720079 41 H 7.550462 5.201454 5.516992 13.995900 4.713407 42 H 6.478838 3.238610 2.155983 13.283103 3.897698 43 H 3.361847 7.264604 8.657271 7.724532 5.755565 44 H 7.321435 2.102266 2.148444 12.601789 4.909997 45 H 4.100889 8.246565 9.945878 5.638858 7.038924 46 H 2.460553 6.378744 8.540785 5.654808 5.005803 47 H 5.844778 9.813131 11.704075 3.497259 8.886351 48 H 4.853571 8.320120 10.552549 3.495725 7.398328 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502622 17 C 3.561176 3.648071 1.396619 3.590789 4.895072 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798529 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164983 6.527977 24 C 4.932263 5.639584 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504625 6.180256 26 C 6.159967 6.686682 8.310123 6.611291 4.721901 27 C 5.226541 6.042645 7.130991 5.283541 4.131419 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322474 8.409750 6.556356 5.515669 30 C 7.549008 8.152074 9.487564 7.655858 6.312835 31 C 8.920468 9.489954 10.793055 8.952053 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592662 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718600 3.426271 5.353910 7.006904 42 H 4.941145 2.866207 3.708798 6.203544 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234431 7.034438 45 H 6.337649 6.752563 8.532905 6.953677 4.842991 46 H 4.581351 5.543484 6.331369 4.472242 3.732724 47 H 8.292673 8.714799 10.397281 8.667362 6.866172 48 H 7.060263 7.833647 8.699380 6.854886 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125542 2.427335 0.000000 21 C 3.401359 4.127914 6.923521 4.113617 4.742116 22 C 6.648667 7.239595 1.376698 8.009932 8.519023 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779465 1.463897 9.287156 9.147581 25 C 4.566207 4.128953 7.413985 5.155742 4.760371 26 C 9.123563 9.107739 2.503404 10.489832 10.477928 27 C 8.195541 7.622832 2.482200 9.482271 8.981273 28 C 10.335559 10.121418 3.772486 11.691091 11.500316 29 C 9.522872 8.802422 3.759234 10.792267 10.148687 30 C 10.524076 9.993138 4.270643 11.837826 11.359537 31 C 11.873218 11.218165 5.694048 13.171560 12.572855 32 H 2.771974 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698077 5.457753 5.719119 34 H 2.952486 4.199792 4.724656 4.237559 5.202143 35 H 4.539353 3.777872 4.083896 5.555850 4.933737 36 H 3.349694 2.966041 5.334029 4.133217 3.812909 37 H 4.556414 4.597008 4.285215 5.520690 5.550462 38 H 3.973922 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559269 3.870424 2.148473 40 H 2.153596 3.868395 8.680026 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307301 4.621232 7.160111 3.950652 5.121863 43 H 7.561720 8.271442 2.221414 8.914803 9.539527 44 H 5.447494 4.658550 8.147609 5.912387 5.173676 45 H 9.206792 9.460042 2.733649 10.582460 10.810953 46 H 7.468710 6.705638 2.674490 8.703319 8.042701 47 H 11.247788 11.132236 4.647639 12.615165 12.512767 48 H 9.894480 8.925784 4.628871 11.104676 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026600 2.531917 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240855 0.000000 26 C 8.986531 3.010135 11.079748 1.404559 9.261218 27 C 8.379144 3.777843 9.802796 1.404032 8.284840 28 C 10.111629 4.392845 12.196992 2.426376 10.191835 29 C 9.573997 4.954290 11.044420 2.426678 9.309565 30 C 10.387376 5.210117 12.189878 2.806850 10.221497 31 C 11.661008 6.609104 13.463825 4.230266 11.360628 32 H 4.769390 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770194 3.893247 34 H 2.650191 4.433256 5.189379 6.035042 4.135253 35 H 6.311146 4.898833 5.690178 4.866033 6.504187 36 H 5.949923 5.809744 4.299432 6.363401 6.446796 37 H 6.865394 4.714487 5.933716 5.295839 7.529689 38 H 3.740334 5.586768 5.064185 5.679999 3.226883 39 H 4.612225 7.203451 3.373450 7.386033 4.188984 40 H 4.580898 8.529221 2.162871 10.014057 5.866172 41 H 5.566474 9.384011 2.144896 9.807553 5.255283 42 H 1.081392 6.871799 4.810558 8.371952 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506094 5.763711 8.848841 1.081007 45 H 8.994507 2.702872 11.293049 2.164293 9.476085 46 H 7.860286 4.051100 8.925170 2.148091 7.682222 47 H 10.907133 5.049339 13.172448 3.409734 11.037115 48 H 10.010295 5.899638 11.225780 3.410383 9.555893 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789102 0.000000 29 C 2.788945 1.384596 2.427961 0.000000 30 C 2.413511 2.413581 1.404877 1.403642 0.000000 31 C 3.714616 3.715231 2.451278 2.450737 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746237 5.232926 6.893497 6.470546 7.216637 34 H 6.978748 6.630207 8.243289 7.949881 8.682473 35 H 6.243821 4.595712 7.172040 5.786743 6.984209 36 H 7.691896 6.284345 8.739059 7.523698 8.673371 37 H 6.527505 5.375439 7.590391 6.621023 7.638765 38 H 6.927911 5.493318 7.831221 6.589762 7.690647 39 H 8.742520 7.056204 9.650286 8.145991 9.392191 40 H 11.160580 10.311507 12.408545 11.647650 12.640891 41 H 11.164992 9.507456 12.113430 10.597359 11.862707 42 H 9.275034 8.864430 10.475329 10.112712 10.866504 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868454 8.761774 10.700651 9.684680 10.623037 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873858 1.084767 3.410385 2.159670 48 H 3.873862 2.147713 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542909 3.312228 0.000000 34 H 10.058493 2.565105 1.776635 0.000000 35 H 8.217835 3.060441 4.286116 4.714886 0.000000 36 H 9.943152 2.496472 4.740448 4.513671 1.773203 37 H 8.929663 2.487163 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560994 3.493459 3.464484 39 H 10.550665 4.310622 4.500695 4.652959 3.455206 40 H 14.000042 4.536776 6.138609 4.708166 6.439259 41 H 13.013256 5.809567 6.567533 6.204942 5.485714 42 H 12.184123 4.674074 3.656310 2.544772 6.692807 43 H 6.608129 5.157157 4.584695 5.188157 5.963969 44 H 11.679561 6.869987 4.781296 5.187250 7.118220 45 H 4.580053 6.829906 5.822411 6.886265 6.743324 46 H 4.593948 5.574521 4.861658 6.218384 3.671030 47 H 2.674326 8.946702 7.719856 9.030247 8.213129 48 H 2.673213 8.048688 7.041212 8.551427 5.968596 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997772 4.953095 0.000000 41 H 4.479456 6.245567 4.718337 2.499416 4.300262 42 H 6.157947 6.977201 4.550683 5.269996 4.180371 43 H 6.856123 5.696425 6.559556 8.254946 9.368410 44 H 7.139459 8.291782 3.748840 4.557406 6.651523 45 H 8.034283 6.818251 7.356719 9.205904 11.167298 46 H 5.409361 4.673340 4.710937 6.088201 9.580724 47 H 9.744485 8.545446 8.813022 10.686980 13.296084 48 H 7.740090 6.971239 6.776919 8.169659 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466321 4.165387 9.284468 0.000000 45 H 11.572423 9.170743 2.215658 10.156772 0.000000 46 H 8.519710 8.394402 4.799358 8.135863 4.297713 47 H 13.148647 11.230420 4.669997 11.550434 2.454574 48 H 10.575237 10.625093 6.335721 9.833285 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594233 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 3101.9882795925 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1350 250. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000345 -0.000004214 -0.000002062 2 9 -0.000000247 -0.000003032 -0.000002152 3 9 0.000000248 0.000002007 -0.000002586 4 8 0.000000157 0.000001875 0.000000697 5 7 -0.000000369 -0.000001609 0.000003186 6 7 0.000000009 -0.000000256 -0.000001240 7 7 -0.000000041 0.000000050 0.000004449 8 7 -0.000000332 -0.000001705 0.000005138 9 7 0.000000250 0.000003329 0.000002583 10 6 -0.000000027 0.000000038 -0.000000296 11 6 0.000000020 -0.000000488 -0.000002397 12 6 -0.000000272 -0.000001834 0.000001305 13 6 0.000000022 0.000000554 -0.000000956 14 6 0.000000295 0.000001495 -0.000003870 15 6 -0.000000058 -0.000001397 -0.000001855 16 6 0.000000031 -0.000000969 -0.000001820 17 6 0.000000358 0.000002654 -0.000000557 18 6 -0.000000195 -0.000001571 -0.000000817 19 6 0.000000086 -0.000000559 -0.000002303 20 6 0.000000397 0.000003198 -0.000001228 21 6 -0.000000281 -0.000002617 0.000003351 22 6 -0.000000330 -0.000003725 -0.000001176 23 6 0.000000228 0.000001549 -0.000002033 24 6 -0.000000072 -0.000000534 -0.000000082 25 6 -0.000000373 0.000000183 0.000005584 26 6 -0.000000055 -0.000001753 0.000000358 27 6 0.000000218 0.000001761 0.000000081 28 6 -0.000000063 -0.000000756 0.000000735 29 6 0.000000502 0.000002775 0.000001013 30 6 0.000000185 0.000001492 0.000001277 31 6 -0.000000193 0.000002405 0.000002175 32 1 -0.000000045 -0.000001756 -0.000003270 33 1 -0.000000268 -0.000002014 0.000001990 34 1 -0.000000350 -0.000003415 0.000000472 35 1 0.000000396 0.000002781 -0.000003033 36 1 0.000000385 0.000002142 -0.000004285 37 1 0.000000312 0.000001076 -0.000005375 38 1 0.000000118 0.000001953 0.000002164 39 1 0.000000385 0.000003911 0.000000010 40 1 -0.000000083 -0.000001824 -0.000003026 41 1 0.000000511 0.000004810 -0.000000973 42 1 -0.000000486 -0.000004062 0.000002553 43 1 -0.000000471 -0.000005064 -0.000001020 44 1 -0.000000123 0.000001261 0.000006808 45 1 -0.000000375 -0.000003530 0.000000146 46 1 0.000000248 0.000002691 -0.000000140 47 1 -0.000000289 -0.000001781 0.000001340 48 1 0.000000379 0.000004475 0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006808 RMS 0.000002062 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 0.000000042 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 20 21 81 Trust test= 0.00D+00 RLast= 1.22D-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00132 0.00234 0.00294 0.00419 0.00550 Eigenvalues --- 0.00732 0.00980 0.01362 0.01430 0.01528 Eigenvalues --- 0.01578 0.01805 0.01916 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02152 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02428 Eigenvalues --- 0.02467 0.02499 0.02862 0.03767 0.04015 Eigenvalues --- 0.04916 0.05010 0.05176 0.05488 0.05628 Eigenvalues --- 0.05679 0.05855 0.06547 0.06828 0.07098 Eigenvalues --- 0.07952 0.08137 0.08414 0.09290 0.12634 Eigenvalues --- 0.14337 0.14644 0.15522 0.15975 0.15999 Eigenvalues --- 0.16001 0.16007 0.16011 0.16021 0.16027 Eigenvalues --- 0.16056 0.16066 0.16158 0.16400 0.17327 Eigenvalues --- 0.17716 0.19382 0.19458 0.20355 0.21873 Eigenvalues --- 0.22471 0.22752 0.23275 0.23790 0.23935 Eigenvalues --- 0.24300 0.24343 0.24841 0.24963 0.24995 Eigenvalues --- 0.25104 0.25718 0.26004 0.26655 0.27048 Eigenvalues --- 0.27776 0.29251 0.29494 0.30499 0.31996 Eigenvalues --- 0.32592 0.32965 0.33825 0.34216 0.34468 Eigenvalues --- 0.34527 0.34575 0.34612 0.35048 0.35300 Eigenvalues --- 0.35373 0.35380 0.35427 0.35546 0.35598 Eigenvalues --- 0.35662 0.35887 0.35938 0.36226 0.36770 Eigenvalues --- 0.37288 0.41629 0.41910 0.42216 0.42688 Eigenvalues --- 0.43229 0.43923 0.44833 0.45388 0.45992 Eigenvalues --- 0.46603 0.46694 0.46930 0.47356 0.47563 Eigenvalues --- 0.47938 0.48369 0.48906 0.50715 0.51261 Eigenvalues --- 0.52385 0.53075 0.55107 0.55303 0.60075 Eigenvalues --- 0.62595 0.63535 1.22092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-9.90671337D-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= 1.31932925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000525 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 3.31803 0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.689771D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561218 -1.044534 1.720198 3 9 0 -6.948469 -0.992499 -1.519587 4 8 0 -0.807966 0.396977 -1.196143 5 7 0 -2.255498 1.996878 0.865947 6 7 0 1.600500 -1.023719 0.196345 7 7 0 -2.029991 2.790302 -0.216730 8 7 0 -3.936930 3.410365 0.845890 9 7 0 8.793499 0.589424 -1.734733 10 6 0 -1.523646 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822875 0.435769 17 6 0 -3.439741 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033544 0.123075 20 6 0 -4.766595 -0.363461 -2.154538 21 6 0 -3.398355 2.372215 1.469227 22 6 0 2.417463 -1.094120 2.365326 23 6 0 -5.661035 -0.795930 -1.187259 24 6 0 3.997932 -0.576518 0.456187 25 6 0 -3.067699 3.617780 -0.173472 26 6 0 5.138160 -0.428329 1.262852 27 6 0 4.130931 -0.412520 -0.931877 28 6 0 6.369391 -0.129018 0.707638 29 6 0 5.357839 -0.113195 -1.499510 30 6 0 6.490292 0.031070 -0.682842 31 6 0 7.754767 0.337875 -1.259976 32 1 0 -1.481427 -1.970428 1.006731 33 1 0 -0.386718 1.149852 1.197310 34 1 0 -1.753141 0.369436 2.022096 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751780 -2.572784 -1.400850 37 1 0 -0.343380 -3.382355 -0.695412 38 1 0 -1.066912 1.333381 -1.264872 39 1 0 -2.718392 0.168887 -2.525224 40 1 0 -5.976047 -1.367664 0.874754 41 1 0 -5.107010 -0.188739 -3.168409 42 1 0 -3.781570 1.871228 2.347616 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188797 4.403062 -0.906440 45 1 0 5.064398 -0.547700 2.339266 46 1 0 3.252313 -0.524468 -1.557674 47 1 0 7.243063 -0.017188 1.340813 48 1 0 5.449594 0.010661 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418308 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123797 4.943793 7 N 5.806093 4.560955 6.340224 2.860176 1.361090 8 N 6.986249 4.555403 5.835243 4.800086 2.196716 9 N 9.349465 12.932340 15.822716 9.618484 11.437867 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372644 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118121 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312270 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290645 9.970321 4.343083 5.731332 19 C 6.531899 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763887 3.429823 5.732157 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799911 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774634 25 C 6.932058 5.056354 6.174712 4.065196 2.089829 26 C 4.688126 8.733158 12.415589 6.487233 7.791363 27 C 4.985196 8.161011 11.110125 5.011768 7.058600 28 C 6.063033 10.023994 13.530393 7.444159 8.884436 29 C 6.297778 9.528037 12.337698 6.194308 8.246859 30 C 6.763945 10.390591 13.503634 7.325430 9.096812 31 C 8.182724 11.783209 14.765583 8.563175 10.367124 32 H 2.792925 2.385759 6.101407 3.303152 4.044566 33 H 3.170873 3.894379 7.418071 2.544188 2.078363 34 H 3.159271 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901494 2.519171 5.198592 36 H 4.846536 3.917979 5.432952 3.122847 5.125808 37 H 3.965152 4.653500 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880188 40 H 6.952789 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402228 42 H 5.636790 2.990631 5.760680 4.855303 2.130734 43 H 2.444027 6.817380 11.098109 6.060508 6.588798 44 H 7.884880 6.059227 6.604784 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919262 7.888373 46 H 4.927606 7.578860 10.211584 4.179190 6.524347 47 H 6.756442 10.859644 14.509745 8.451434 9.721349 48 H 7.127399 10.037104 12.483144 6.418974 8.668497 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148818 13.292147 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835956 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545998 13 C 4.680331 3.328748 4.134558 11.885782 1.529509 14 C 2.976473 5.407151 6.876435 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138374 4.253061 12.993422 2.566595 17 C 5.484094 3.631048 4.467598 12.256570 2.548474 18 C 1.377935 6.116902 7.904880 6.863498 4.428013 19 C 6.872886 5.024720 4.696080 14.280176 3.858789 20 C 6.819273 4.603295 4.892103 13.600014 3.841542 21 C 6.175852 2.211259 1.325280 12.731261 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979875 14.531088 4.325238 24 C 2.452589 6.937158 8.888709 5.399724 5.566855 25 C 6.593357 1.327941 1.355612 12.340847 4.068920 26 C 3.742588 7.995695 9.862387 4.835581 6.806982 27 C 2.837170 6.980435 9.103037 4.836116 5.720668 28 C 4.878959 8.940163 10.898010 3.515342 7.934956 29 C 4.221679 8.040886 10.213183 3.514650 7.021095 30 C 5.078938 8.968046 11.067232 2.592875 8.036575 31 C 6.469144 10.141216 12.270724 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110527 2.718627 4.223437 9.653359 2.161684 34 H 4.064622 3.309015 3.924237 11.197937 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499294 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016875 3.494605 38 H 3.847877 2.036847 4.123856 9.899593 1.933668 39 H 5.242335 3.560177 4.832848 11.546661 2.715847 40 H 7.614630 5.835356 5.195035 15.125446 4.720079 41 H 7.550461 5.201456 5.516995 13.995897 4.713406 42 H 6.478839 3.238610 2.155982 13.283108 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321438 2.102266 2.148444 12.601799 4.909997 45 H 4.100890 8.246559 9.945872 5.638858 7.038921 46 H 2.460554 6.378759 8.540799 5.654808 5.005809 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320136 10.552564 3.495725 7.398333 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077138 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805717 2.441078 4.652641 6.155175 21 C 4.798528 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686680 8.310122 6.611292 4.721901 27 C 5.226541 6.042652 7.130993 5.283538 4.131420 28 C 7.355512 7.864163 9.434607 7.671557 5.972226 29 C 6.590226 7.322480 8.409752 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489957 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741838 39 H 3.743121 3.894108 2.131559 3.592659 4.909101 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336147 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752558 8.532903 6.953679 4.842992 46 H 4.581351 5.543494 6.331372 4.472237 3.732724 47 H 8.292673 8.714797 10.397279 8.667363 6.866172 48 H 7.060264 7.833655 8.699383 6.854882 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401356 4.127916 6.923522 4.113615 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287156 9.147580 25 C 4.566204 4.128954 7.413987 5.155739 4.760372 26 C 9.123563 9.107737 2.503404 10.489832 10.477926 27 C 8.195544 7.622833 2.482200 9.482272 8.981273 28 C 10.335559 10.121415 3.772486 11.691091 11.500313 29 C 9.522874 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993137 4.270643 11.837827 11.359535 31 C 11.873219 11.218163 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724656 4.237561 5.202145 35 H 4.539353 3.777870 4.083896 5.555849 4.933734 36 H 3.349694 2.966039 5.334029 4.133216 3.812907 37 H 4.556414 4.597006 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166345 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307297 4.621233 7.160112 3.950649 5.121865 43 H 7.561721 8.271440 2.221415 8.914804 9.539526 44 H 5.447491 4.658551 8.147611 5.912383 5.173677 45 H 9.206791 9.460038 2.733649 10.582459 10.810950 46 H 7.468714 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894483 8.925786 4.628871 11.104678 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218620 8.240859 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261217 27 C 8.379152 3.777843 9.802797 1.404032 8.284851 28 C 10.111630 4.392845 12.196990 2.426376 10.191836 29 C 9.574006 4.954290 11.044420 2.426678 9.309577 30 C 10.387381 5.210117 12.189877 2.806850 10.221503 31 C 11.661013 6.609103 13.463824 4.230265 11.360636 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650191 4.433255 5.189381 6.035043 4.135252 35 H 6.311145 4.898834 5.690176 4.866033 6.504188 36 H 5.949922 5.809744 4.299430 6.363400 6.446796 37 H 6.865392 4.714487 5.933714 5.295838 7.529689 38 H 3.740335 5.586767 5.064184 5.680000 3.226884 39 H 4.612227 7.203449 3.373450 7.386031 4.188987 40 H 4.580894 8.529223 2.162871 10.014059 5.866167 41 H 5.566476 9.384010 2.144896 9.807551 5.255285 42 H 1.081392 6.871798 4.810558 8.371954 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763709 8.848845 1.081007 45 H 8.994502 2.702872 11.293048 2.164293 9.476079 46 H 7.860298 4.051100 8.925171 2.148091 7.682238 47 H 10.907131 5.049339 13.172446 3.409734 11.037113 48 H 10.010307 5.899638 11.225781 3.410383 9.555909 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517055 8.391004 33 H 5.746236 5.232933 6.893497 6.470553 7.216641 34 H 6.978747 6.630212 8.243288 7.949885 8.682475 35 H 6.243822 4.595709 7.172040 5.786741 6.984208 36 H 7.691897 6.284343 8.739059 7.523696 8.673370 37 H 6.527507 5.375434 7.590392 6.621018 7.638763 38 H 6.927909 5.493325 7.831220 6.589769 7.690650 39 H 8.742516 7.056204 9.650283 8.145991 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164989 9.507455 12.113426 10.597358 11.862705 42 H 9.275033 8.864437 10.475329 10.112720 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868453 8.761786 10.700652 9.684693 10.623044 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487163 4.911738 4.842336 1.770642 38 H 8.877673 4.030776 2.560994 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652961 3.455202 40 H 14.000042 4.536777 6.138609 4.708168 6.439259 41 H 13.013253 5.809566 6.567533 6.204945 5.485710 42 H 12.184128 4.674071 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188155 5.963969 44 H 11.679569 6.869986 4.781296 5.187250 7.118222 45 H 4.580052 6.829907 5.822406 6.886260 6.743326 46 H 4.593947 5.574520 4.861670 6.218391 3.671026 47 H 2.674325 8.946703 7.719853 9.030244 8.213130 48 H 2.673213 8.048687 7.041222 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116939 4.647603 2.381579 0.000000 40 H 4.947233 6.184766 5.997770 4.953095 0.000000 41 H 4.479453 6.245564 4.718336 2.499416 4.300262 42 H 6.157945 6.977198 4.550683 5.269998 4.180368 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557410 6.651519 45 H 8.034284 6.818255 7.356714 9.205899 11.167299 46 H 5.409357 4.673331 4.710948 6.088203 9.580726 47 H 9.744485 8.545447 8.813019 10.686976 13.296084 48 H 7.740086 6.971232 6.776929 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423337 7.520675 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572419 9.170737 2.215659 10.156765 0.000000 46 H 8.519710 8.394412 4.799358 8.135881 4.297713 47 H 13.148643 11.230418 4.669997 11.550431 2.454574 48 H 10.575237 10.625104 6.335721 9.833303 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883197611 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2740 1908. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 896. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000344 -0.000004184 -0.000002077 2 9 -0.000000249 -0.000003045 -0.000002166 3 9 0.000000223 0.000002004 -0.000002592 4 8 0.000000193 0.000001868 0.000000682 5 7 -0.000000512 -0.000001630 0.000003304 6 7 -0.000000026 -0.000000258 -0.000001244 7 7 0.000000048 0.000000136 0.000004322 8 7 -0.000000254 -0.000001808 0.000005140 9 7 0.000000186 0.000003315 0.000002608 10 6 -0.000000052 0.000000023 -0.000000294 11 6 0.000000028 -0.000000488 -0.000002401 12 6 -0.000000244 -0.000001859 0.000001274 13 6 -0.000000010 0.000000554 -0.000000955 14 6 0.000000288 0.000001500 -0.000003868 15 6 -0.000000049 -0.000001399 -0.000001866 16 6 0.000000061 -0.000000965 -0.000001817 17 6 0.000000381 0.000002655 -0.000000533 18 6 -0.000000178 -0.000001548 -0.000000793 19 6 0.000000068 -0.000000559 -0.000002311 20 6 0.000000383 0.000003197 -0.000001248 21 6 -0.000000284 -0.000002589 0.000003383 22 6 -0.000000339 -0.000003756 -0.000001148 23 6 0.000000254 0.000001548 -0.000002008 24 6 -0.000000067 -0.000000537 -0.000000091 25 6 -0.000000415 0.000000224 0.000005577 26 6 -0.000000053 -0.000001744 0.000000403 27 6 0.000000182 0.000001746 0.000000034 28 6 -0.000000103 -0.000000765 0.000000819 29 6 0.000000417 0.000002749 0.000001000 30 6 0.000000119 0.000001483 0.000001292 31 6 0.000000092 0.000002470 0.000002050 32 1 -0.000000047 -0.000001759 -0.000003268 33 1 -0.000000274 -0.000002000 0.000001989 34 1 -0.000000350 -0.000003420 0.000000477 35 1 0.000000393 0.000002780 -0.000003031 36 1 0.000000391 0.000002139 -0.000004286 37 1 0.000000313 0.000001076 -0.000005377 38 1 0.000000123 0.000001959 0.000002183 39 1 0.000000377 0.000003906 0.000000006 40 1 -0.000000081 -0.000001824 -0.000003025 41 1 0.000000504 0.000004811 -0.000000976 42 1 -0.000000491 -0.000004043 0.000002561 43 1 -0.000000450 -0.000005064 -0.000001025 44 1 -0.000000110 0.000001247 0.000006804 45 1 -0.000000392 -0.000003544 0.000000153 46 1 0.000000243 0.000002700 -0.000000126 47 1 -0.000000265 -0.000001784 0.000001363 48 1 0.000000372 0.000004484 0.000001106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006804 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000033 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 20 21 82 Trust test= 0.00D+00 RLast= 1.51D-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00132 0.00235 0.00293 0.00417 0.00551 Eigenvalues --- 0.00733 0.00981 0.01358 0.01429 0.01528 Eigenvalues --- 0.01578 0.01806 0.01916 0.02030 0.02042 Eigenvalues --- 0.02104 0.02118 0.02128 0.02153 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02427 Eigenvalues --- 0.02467 0.02502 0.02866 0.03771 0.04014 Eigenvalues --- 0.04917 0.05013 0.05178 0.05489 0.05629 Eigenvalues --- 0.05679 0.05855 0.06554 0.06826 0.07096 Eigenvalues --- 0.07949 0.08133 0.08425 0.09288 0.12631 Eigenvalues --- 0.14352 0.14645 0.15541 0.15979 0.15999 Eigenvalues --- 0.16002 0.16007 0.16014 0.16022 0.16026 Eigenvalues --- 0.16055 0.16080 0.16170 0.16394 0.17329 Eigenvalues --- 0.17715 0.19336 0.19458 0.20323 0.21879 Eigenvalues --- 0.22464 0.22765 0.23274 0.23787 0.23934 Eigenvalues --- 0.24303 0.24347 0.24851 0.24964 0.24994 Eigenvalues --- 0.25102 0.25714 0.26006 0.26640 0.27034 Eigenvalues --- 0.27768 0.29251 0.29510 0.30512 0.32013 Eigenvalues --- 0.32545 0.32945 0.33846 0.34210 0.34469 Eigenvalues --- 0.34527 0.34574 0.34613 0.35046 0.35310 Eigenvalues --- 0.35367 0.35379 0.35427 0.35546 0.35594 Eigenvalues --- 0.35662 0.35908 0.35937 0.36214 0.36773 Eigenvalues --- 0.37287 0.41620 0.41954 0.42219 0.42739 Eigenvalues --- 0.43263 0.44135 0.44862 0.45413 0.45773 Eigenvalues --- 0.46530 0.46683 0.46919 0.47371 0.47558 Eigenvalues --- 0.47954 0.48314 0.48901 0.50704 0.51302 Eigenvalues --- 0.52354 0.53065 0.55007 0.55330 0.60166 Eigenvalues --- 0.62605 0.63499 1.22093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.21152076D-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= 1.32277644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000140 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 -0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 -0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15218 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 0.00000 0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D2 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 -0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 -0.00000 0.00000 0.00000 0.00000 -1.03730 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0.00000 0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.947906D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457130 2.590299 2 9 0 -3.561217 -1.044535 1.720198 3 9 0 -6.948470 -0.992500 -1.519585 4 8 0 -0.807966 0.396977 -1.196144 5 7 0 -2.255498 1.996878 0.865946 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029991 2.790302 -0.216731 8 7 0 -3.936929 3.410366 0.845890 9 7 0 8.793499 0.589424 -1.734732 10 6 0 -1.523647 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439742 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363461 -2.154538 21 6 0 -3.398354 2.372217 1.469227 22 6 0 2.417463 -1.094120 2.365327 23 6 0 -5.661036 -0.795931 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067698 3.617780 -0.173473 26 6 0 5.138160 -0.428331 1.262853 27 6 0 4.130930 -0.412517 -0.931876 28 6 0 6.369392 -0.129020 0.707638 29 6 0 5.357838 -0.113192 -1.499509 30 6 0 6.490292 0.031070 -0.682841 31 6 0 7.754767 0.337875 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149852 1.197309 34 1 0 -1.753141 0.369437 2.022095 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751780 -2.572784 -1.400850 37 1 0 -0.343379 -3.382355 -0.695412 38 1 0 -1.066911 1.333380 -1.264873 39 1 0 -2.718393 0.168887 -2.525224 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107012 -0.188740 -3.168408 42 1 0 -3.781568 1.871230 2.347616 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188796 4.403062 -0.906442 45 1 0 5.064399 -0.547704 2.339266 46 1 0 3.252312 -0.524463 -1.557673 47 1 0 7.243064 -0.017192 1.340813 48 1 0 5.449593 0.010666 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418309 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943793 7 N 5.806093 4.560956 6.340225 2.860175 1.361090 8 N 6.986249 4.555405 5.835245 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618485 11.437866 10 C 3.770000 2.880339 5.669311 1.412115 2.464649 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372644 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763887 3.429825 5.732158 4.209024 1.345714 22 C 1.710460 6.013590 10.140195 5.030987 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932058 5.056355 6.174714 4.065196 2.089829 26 C 4.688127 8.733157 12.415590 6.487234 7.791364 27 C 4.985196 8.161010 11.110125 5.011767 7.058599 28 C 6.063033 10.023993 13.530394 7.444160 8.884437 29 C 6.297778 9.528036 12.337698 6.194307 8.246858 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182724 11.783208 14.765584 8.563175 10.367123 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170873 3.894379 7.418071 2.544187 2.078363 34 H 3.159271 2.315080 6.433491 3.354278 2.058545 35 H 4.442131 4.962468 6.901495 2.519171 5.198592 36 H 4.846536 3.917978 5.432953 3.122847 5.125808 37 H 3.965152 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880188 40 H 6.952788 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765993 5.402228 42 H 5.636790 2.990634 5.760682 4.855304 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059228 6.604785 4.669155 3.130835 45 H 4.405428 8.662063 12.625276 6.919264 7.888375 46 H 4.927606 7.578859 10.211585 4.179188 6.524344 47 H 6.756441 10.859643 14.509745 8.451435 9.721350 48 H 7.127399 10.037103 12.483144 6.418972 8.668495 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148817 13.292145 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138375 4.253063 12.993421 2.566595 17 C 5.484094 3.631048 4.467598 12.256571 2.548474 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024721 4.696082 14.280176 3.858789 20 C 6.819274 4.603295 4.892104 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731260 3.512918 22 C 2.318807 6.444813 7.935829 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452589 6.937158 8.888708 5.399723 5.566856 25 C 6.593357 1.327941 1.355612 12.340846 4.068920 26 C 3.742588 7.995696 9.862388 4.835581 6.806983 27 C 2.837170 6.980432 9.103035 4.836116 5.720667 28 C 4.878959 8.940164 10.898010 3.515342 7.934957 29 C 4.221680 8.040884 10.213181 3.514650 7.021094 30 C 5.078938 8.968045 11.067231 2.592875 8.036575 31 C 6.469144 10.141215 12.270722 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161684 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751560 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499294 6.754318 11.014262 2.759547 37 H 3.183875 6.416813 7.837747 10.016874 3.494605 38 H 3.847877 2.036847 4.123856 9.899593 1.933668 39 H 5.242336 3.560176 4.832849 11.546662 2.715847 40 H 7.614630 5.835357 5.195038 15.125445 4.720079 41 H 7.550461 5.201456 5.516996 13.995898 4.713407 42 H 6.478839 3.238610 2.155982 13.283107 3.897698 43 H 3.361847 7.264604 8.657270 7.724531 5.755564 44 H 7.321438 2.102267 2.148445 12.601797 4.909997 45 H 4.100890 8.246561 9.945873 5.638858 7.038923 46 H 2.460554 6.378756 8.540796 5.654808 5.005807 47 H 5.844778 9.813129 11.704074 3.497258 8.886351 48 H 4.853571 8.320132 10.552561 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180257 26 C 6.159967 6.686681 8.310123 6.611292 4.721901 27 C 5.226541 6.042650 7.130993 5.283539 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590227 7.322479 8.409752 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489957 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894108 2.131559 3.592660 4.909102 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941145 2.866207 3.708798 6.203543 5.551298 43 H 4.942766 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752560 8.532904 6.953678 4.842992 46 H 4.581351 5.543492 6.331372 4.472238 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060264 7.833653 8.699383 6.854883 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401358 4.127916 6.923522 4.113617 4.742118 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287156 9.147581 25 C 4.566206 4.128955 7.413987 5.155741 4.760373 26 C 9.123563 9.107738 2.503405 10.489832 10.477927 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802424 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270644 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724656 4.237561 5.202145 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966040 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550461 38 H 3.973921 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412889 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307300 4.621234 7.160112 3.950652 5.121866 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447492 4.658551 8.147611 5.912385 5.173678 45 H 9.206791 9.460040 2.733649 10.582459 10.810951 46 H 7.468713 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132234 4.647639 12.615165 12.512765 48 H 9.894482 8.925786 4.628871 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240858 0.000000 26 C 8.986530 3.010136 11.079748 1.404559 9.261218 27 C 8.379150 3.777843 9.802797 1.404032 8.284849 28 C 10.111630 4.392846 12.196991 2.426376 10.191837 29 C 9.574004 4.954290 11.044420 2.426678 9.309575 30 C 10.387381 5.210117 12.189878 2.806850 10.221503 31 C 11.661012 6.609103 13.463825 4.230265 11.360635 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433255 5.189381 6.035043 4.135253 35 H 6.311146 4.898834 5.690177 4.866033 6.504188 36 H 5.949923 5.809744 4.299431 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295837 7.529690 38 H 3.740335 5.586767 5.064185 5.680000 3.226885 39 H 4.612228 7.203450 3.373450 7.386032 4.188987 40 H 4.580897 8.529222 2.162871 10.014058 5.866169 41 H 5.566477 9.384011 2.144896 9.807552 5.255286 42 H 1.081392 6.871798 4.810560 8.371953 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763711 8.848844 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476081 46 H 7.860295 4.051100 8.925171 2.148091 7.682234 47 H 10.907132 5.049339 13.172447 3.409733 11.037114 48 H 10.010304 5.899638 11.225781 3.410383 9.555906 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714615 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391004 33 H 5.746237 5.232932 6.893498 6.470552 7.216641 34 H 6.978747 6.630211 8.243288 7.949884 8.682474 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284344 8.739058 7.523696 8.673370 37 H 6.527506 5.375435 7.590391 6.621018 7.638762 38 H 6.927910 5.493323 7.831221 6.589767 7.690649 39 H 8.742518 7.056205 9.650284 8.145992 9.392191 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164991 9.507456 12.113428 10.597359 11.862706 42 H 9.275034 8.864435 10.475329 10.112718 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868454 8.761783 10.700653 9.684691 10.623043 45 H 1.085522 3.404411 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873862 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487164 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310621 4.500695 4.652960 3.455203 40 H 14.000042 4.536776 6.138609 4.708168 6.439258 41 H 13.013254 5.809567 6.567533 6.204944 5.485711 42 H 12.184126 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584695 5.188155 5.963969 44 H 11.679568 6.869987 4.781295 5.187250 7.118222 45 H 4.580052 6.829907 5.822408 6.886261 6.743326 46 H 4.593947 5.574520 4.861667 6.218389 3.671027 47 H 2.674325 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048687 7.041220 8.551432 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550684 5.269998 4.180371 43 H 6.856123 5.696425 6.559555 8.254945 9.368411 44 H 7.139460 8.291782 3.748842 4.557409 6.651521 45 H 8.034284 6.818253 7.356715 9.205901 11.167298 46 H 5.409358 4.673333 4.710945 6.088203 9.580725 47 H 9.744485 8.545446 8.813020 10.686978 13.296084 48 H 7.740087 6.971233 6.776927 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423338 7.520675 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572421 9.170739 2.215659 10.156768 0.000000 46 H 8.519711 8.394409 4.799359 8.135877 4.297713 47 H 13.148645 11.230419 4.669997 11.550433 2.454574 48 H 10.575238 10.625101 6.335721 9.833299 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882705884 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1354 387. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2395 719. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 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 -0.000000351 -0.000004206 -0.000002094 2 9 -0.000000230 -0.000003050 -0.000002097 3 9 0.000000316 0.000002016 -0.000002565 4 8 0.000000149 0.000001858 0.000000688 5 7 -0.000000212 -0.000001604 0.000003042 6 7 0.000000015 -0.000000250 -0.000001232 7 7 -0.000000158 0.000000213 0.000004366 8 7 -0.000000363 -0.000001578 0.000005026 9 7 0.000000290 0.000003342 0.000002563 10 6 0.000000039 0.000000046 -0.000000295 11 6 0.000000053 -0.000000480 -0.000002382 12 6 -0.000000239 -0.000001886 0.000001302 13 6 0.000000125 0.000000587 -0.000000950 14 6 0.000000301 0.000001498 -0.000003861 15 6 -0.000000089 -0.000001404 -0.000001827 16 6 -0.000000061 -0.000000995 -0.000001754 17 6 0.000000280 0.000002667 -0.000000677 18 6 -0.000000092 -0.000001552 -0.000000824 19 6 0.000000027 -0.000000555 -0.000002373 20 6 0.000000350 0.000003175 -0.000001180 21 6 -0.000000414 -0.000002639 0.000003486 22 6 -0.000000337 -0.000003728 -0.000001197 23 6 0.000000249 0.000001559 -0.000002053 24 6 -0.000000040 -0.000000530 -0.000000105 25 6 -0.000000225 0.000000032 0.000005624 26 6 -0.000000194 -0.000001779 0.000000340 27 6 0.000000167 0.000001743 0.000000186 28 6 -0.000000125 -0.000000804 0.000001029 29 6 0.000000230 0.000002739 0.000000884 30 6 0.000000162 0.000001490 0.000001261 31 6 0.000000077 0.000002468 0.000002054 32 1 -0.000000056 -0.000001763 -0.000003268 33 1 -0.000000279 -0.000002009 0.000001989 34 1 -0.000000365 -0.000003435 0.000000507 35 1 0.000000397 0.000002782 -0.000003036 36 1 0.000000372 0.000002138 -0.000004292 37 1 0.000000309 0.000001080 -0.000005377 38 1 0.000000109 0.000001963 0.000002179 39 1 0.000000397 0.000003914 0.000000010 40 1 -0.000000072 -0.000001821 -0.000003026 41 1 0.000000526 0.000004808 -0.000000952 42 1 -0.000000529 -0.000004106 0.000002642 43 1 -0.000000474 -0.000005062 -0.000001036 44 1 -0.000000123 0.000001232 0.000006836 45 1 -0.000000365 -0.000003522 0.000000113 46 1 0.000000282 0.000002695 -0.000000127 47 1 -0.000000235 -0.000001768 0.000001353 48 1 0.000000403 0.000004481 0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006836 RMS 0.000002061 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 83 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 21 83 Trust test= 0.00D+00 RLast= 4.75D-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00295 0.00419 0.00551 Eigenvalues --- 0.00732 0.00981 0.01358 0.01430 0.01528 Eigenvalues --- 0.01578 0.01806 0.01917 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02153 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02428 Eigenvalues --- 0.02467 0.02501 0.02864 0.03776 0.04015 Eigenvalues --- 0.04916 0.05010 0.05176 0.05489 0.05629 Eigenvalues --- 0.05679 0.05857 0.06547 0.06828 0.07097 Eigenvalues --- 0.07962 0.08135 0.08429 0.09289 0.12634 Eigenvalues --- 0.14343 0.14656 0.15557 0.15978 0.15999 Eigenvalues --- 0.16001 0.16007 0.16015 0.16022 0.16025 Eigenvalues --- 0.16054 0.16092 0.16172 0.16397 0.17333 Eigenvalues --- 0.17712 0.19365 0.19459 0.20354 0.21872 Eigenvalues --- 0.22464 0.22744 0.23271 0.23789 0.23943 Eigenvalues --- 0.24309 0.24341 0.24854 0.24963 0.24996 Eigenvalues --- 0.25104 0.25718 0.25999 0.26637 0.27016 Eigenvalues --- 0.27764 0.29242 0.29510 0.30506 0.32003 Eigenvalues --- 0.32528 0.32961 0.33862 0.34208 0.34470 Eigenvalues --- 0.34526 0.34574 0.34613 0.35047 0.35310 Eigenvalues --- 0.35364 0.35380 0.35426 0.35546 0.35592 Eigenvalues --- 0.35662 0.35912 0.35941 0.36231 0.36771 Eigenvalues --- 0.37278 0.41630 0.41962 0.42215 0.42729 Eigenvalues --- 0.43252 0.44229 0.44881 0.45425 0.45747 Eigenvalues --- 0.46582 0.46694 0.46915 0.47381 0.47564 Eigenvalues --- 0.47955 0.48311 0.48876 0.50723 0.51048 Eigenvalues --- 0.52359 0.53068 0.54990 0.55330 0.60275 Eigenvalues --- 0.62575 0.63501 1.22070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.45014575D-14. 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= 1.31601558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 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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=-1.671624D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457130 2.590299 2 9 0 -3.561218 -1.044534 1.720197 3 9 0 -6.948469 -0.992499 -1.519588 4 8 0 -0.807965 0.396978 -1.196143 5 7 0 -2.255498 1.996877 0.865948 6 7 0 1.600500 -1.023719 0.196345 7 7 0 -2.029992 2.790303 -0.216728 8 7 0 -3.936931 3.410364 0.845892 9 7 0 8.793500 0.589423 -1.734733 10 6 0 -1.523647 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829495 1.088579 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411119 -0.971225 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822875 0.435769 17 6 0 -3.439741 -0.164641 -1.786895 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033544 0.123074 20 6 0 -4.766595 -0.363460 -2.154539 21 6 0 -3.398355 2.372215 1.469229 22 6 0 2.417463 -1.094120 2.365326 23 6 0 -5.661035 -0.795930 -1.187260 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067699 3.617780 -0.173470 26 6 0 5.138159 -0.428324 1.262853 27 6 0 4.130932 -0.412524 -0.931877 28 6 0 6.369391 -0.129014 0.707638 29 6 0 5.357840 -0.113200 -1.499511 30 6 0 6.490292 0.031069 -0.682842 31 6 0 7.754767 0.337874 -1.259977 32 1 0 -1.481427 -1.970428 1.006731 33 1 0 -0.386718 1.149852 1.197311 34 1 0 -1.753141 0.369436 2.022096 35 1 0 -0.119315 -1.965823 -1.733877 36 1 0 -1.751780 -2.572783 -1.400851 37 1 0 -0.343379 -3.382354 -0.695413 38 1 0 -1.066912 1.333382 -1.264871 39 1 0 -2.718392 0.168888 -2.525224 40 1 0 -5.976047 -1.367665 0.874753 41 1 0 -5.107010 -0.188738 -3.168410 42 1 0 -3.781570 1.871226 2.347617 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188797 4.403063 -0.906437 45 1 0 5.064396 -0.547692 2.339267 46 1 0 3.252315 -0.524476 -1.557675 47 1 0 7.243061 -0.017181 1.340813 48 1 0 5.449595 0.010653 -2.573436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498562 4.261854 6.304050 0.000000 5 N 4.899375 3.418308 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123797 4.943794 7 N 5.806092 4.560955 6.340225 2.860176 1.361090 8 N 6.986248 4.555402 5.835243 4.800086 2.196716 9 N 9.349465 12.932340 15.822715 9.618484 11.437868 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503031 2.909726 6.372644 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988495 4.118121 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312270 17 C 6.203068 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290645 9.970321 4.343083 5.731332 19 C 6.531899 2.340440 2.347469 4.869726 4.339876 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763886 3.429822 5.732157 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799911 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774634 25 C 6.932057 5.056353 6.174713 4.065197 2.089829 26 C 4.688127 8.733158 12.415588 6.487232 7.791361 27 C 4.985196 8.161011 11.110125 5.011770 7.058604 28 C 6.063033 10.023994 13.530392 7.444158 8.884435 29 C 6.297778 9.528038 12.337698 6.194309 8.246863 30 C 6.763945 10.390591 13.503633 7.325430 9.096813 31 C 8.182724 11.783209 14.765583 8.563175 10.367125 32 H 2.792926 2.385759 6.101407 3.303152 4.044566 33 H 3.170873 3.894379 7.418071 2.544187 2.078363 34 H 3.159270 2.315080 6.433492 3.354278 2.058545 35 H 4.442131 4.962469 6.901494 2.519171 5.198592 36 H 4.846536 3.917978 5.432952 3.122847 5.125808 37 H 3.965152 4.653500 7.072332 3.840563 5.918630 38 H 5.098156 4.559241 6.329875 0.973975 2.528509 39 H 6.396866 4.495147 4.500408 2.338420 3.880188 40 H 6.952789 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402229 42 H 5.636790 2.990630 5.760681 4.855303 2.130734 43 H 2.444027 6.817380 11.098109 6.060508 6.588797 44 H 7.884879 6.059226 6.604784 4.669155 3.130835 45 H 4.405428 8.662063 12.625274 6.919260 7.888369 46 H 4.927606 7.578861 10.211585 4.179193 6.524352 47 H 6.756441 10.859643 14.509744 8.451432 9.721346 48 H 7.127399 10.037105 12.483145 6.418976 8.668502 6 7 8 9 10 6 N 0.000000 7 N 5.281843 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148819 13.292148 0.000000 10 C 3.259169 2.981869 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835956 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545998 13 C 4.680331 3.328749 4.134558 11.885782 1.529509 14 C 2.976473 5.407152 6.876435 10.042552 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138374 4.253061 12.993421 2.566595 17 C 5.484094 3.631049 4.467598 12.256570 2.548474 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024721 4.696080 14.280176 3.858789 20 C 6.819273 4.603295 4.892104 13.600014 3.841542 21 C 6.175852 2.211259 1.325280 12.731262 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979875 14.531087 4.325238 24 C 2.452589 6.937159 8.888710 5.399723 5.566856 25 C 6.593357 1.327941 1.355612 12.340848 4.068920 26 C 3.742588 7.995693 9.862385 4.835581 6.806981 27 C 2.837170 6.980438 9.103041 4.836116 5.720669 28 C 4.878959 8.940161 10.898008 3.515342 7.934956 29 C 4.221680 8.040890 10.213187 3.514650 7.021096 30 C 5.078938 8.968047 11.067233 2.592875 8.036575 31 C 6.469144 10.141217 12.270725 1.169459 9.362333 32 H 3.324343 4.945941 5.916780 10.938125 2.137609 33 H 3.110527 2.718627 4.223437 9.653360 2.161683 34 H 4.064622 3.309015 3.924238 11.197937 2.202371 35 H 2.751559 5.345386 7.080451 9.271868 2.816165 36 H 4.023483 5.499295 6.754317 11.014261 2.759547 37 H 3.183875 6.416814 7.837746 10.016874 3.494605 38 H 3.847877 2.036847 4.123856 9.899594 1.933668 39 H 5.242335 3.560178 4.832849 11.546661 2.715847 40 H 7.614630 5.835356 5.195035 15.125446 4.720079 41 H 7.550460 5.201457 5.516996 13.995897 4.713406 42 H 6.478839 3.238610 2.155982 13.283109 3.897697 43 H 3.361847 7.264603 8.657270 7.724531 5.755564 44 H 7.321438 2.102266 2.148445 12.601800 4.909997 45 H 4.100890 8.246554 9.945867 5.638858 7.038920 46 H 2.460554 6.378766 8.540805 5.654808 5.005811 47 H 5.844778 9.813124 11.704069 3.497258 8.886348 48 H 4.853571 8.320141 10.552569 3.495725 7.398335 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805717 2.441078 4.652641 6.155175 21 C 4.798528 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164981 6.527977 24 C 4.932263 5.639586 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686679 8.310121 6.611293 4.721901 27 C 5.226541 6.042654 7.130994 5.283537 4.131420 28 C 7.355512 7.864162 9.434607 7.671557 5.972226 29 C 6.590226 7.322482 8.409753 6.556353 5.515669 30 C 7.549007 8.152078 9.487564 7.655856 6.312835 31 C 8.920467 9.489958 10.793055 8.952050 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692710 3.768527 3.741837 39 H 3.743121 3.894108 2.131559 3.592659 4.909101 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718602 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336147 7.143737 5.843076 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752555 8.532901 6.953680 4.842992 46 H 4.581351 5.543498 6.331374 4.472235 3.732724 47 H 8.292673 8.714795 10.397278 8.667364 6.866172 48 H 7.060263 7.833658 8.699384 6.854880 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125540 2.427335 0.000000 21 C 3.401356 4.127916 6.923522 4.113615 4.742118 22 C 6.648668 7.239593 1.376698 8.009933 8.519021 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287156 9.147580 25 C 4.566204 4.128955 7.413987 5.155739 4.760373 26 C 9.123563 9.107736 2.503405 10.489831 10.477925 27 C 8.195544 7.622833 2.482200 9.482273 8.981274 28 C 10.335559 10.121414 3.772486 11.691091 11.500312 29 C 9.522874 8.802424 3.759234 10.792269 10.148688 30 C 10.524077 9.993137 4.270643 11.837827 11.359535 31 C 11.873219 11.218163 5.694047 13.171560 12.572852 32 H 2.771976 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724656 4.237561 5.202145 35 H 4.539353 3.777869 4.083896 5.555849 4.933734 36 H 3.349694 2.966039 5.334028 4.133216 3.812907 37 H 4.556414 4.597006 4.285214 5.520690 5.550460 38 H 3.973920 2.854278 4.934475 5.021096 4.166345 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307297 4.621233 7.160112 3.950649 5.121865 43 H 7.561721 8.271440 2.221415 8.914804 9.539526 44 H 5.447491 4.658551 8.147611 5.912384 5.173678 45 H 9.206790 9.460037 2.733649 10.582458 10.810949 46 H 7.468715 6.705642 2.674490 8.703322 8.042703 47 H 11.247787 11.132231 4.647639 12.615164 12.512763 48 H 9.894484 8.925787 4.628870 11.104678 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026603 2.531918 9.800241 0.000000 25 C 2.087875 7.663843 5.218620 8.240859 0.000000 26 C 8.986528 3.010136 11.079746 1.404559 9.261214 27 C 8.379155 3.777843 9.802797 1.404032 8.284855 28 C 10.111628 4.392846 12.196990 2.426376 10.191834 29 C 9.574009 4.954290 11.044421 2.426678 9.309581 30 C 10.387382 5.210117 12.189877 2.806850 10.221504 31 C 11.661014 6.609103 13.463824 4.230265 11.360637 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770197 3.893246 34 H 2.650192 4.433254 5.189382 6.035043 4.135253 35 H 6.311145 4.898834 5.690176 4.866033 6.504188 36 H 5.949922 5.809744 4.299430 6.363400 6.446796 37 H 6.865392 4.714487 5.933714 5.295837 7.529690 38 H 3.740335 5.586767 5.064184 5.680000 3.226885 39 H 4.612228 7.203449 3.373450 7.386031 4.188988 40 H 4.580894 8.529223 2.162871 10.014059 5.866167 41 H 5.566477 9.384010 2.144896 9.807551 5.255286 42 H 1.081392 6.871798 4.810558 8.371955 3.148958 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848845 1.081007 45 H 8.994497 2.702872 11.293046 2.164293 9.476074 46 H 7.860303 4.051100 8.925172 2.148091 7.682245 47 H 10.907128 5.049339 13.172445 3.409733 11.037109 48 H 10.010312 5.899637 11.225781 3.410383 9.555915 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714615 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138716 8.069424 7.517055 8.391004 33 H 5.746234 5.232936 6.893496 6.470556 7.216642 34 H 6.978745 6.630214 8.243287 7.949887 8.682475 35 H 6.243822 4.595708 7.172040 5.786740 6.984207 36 H 7.691897 6.284342 8.739059 7.523695 8.673369 37 H 6.527508 5.375432 7.590392 6.621015 7.638762 38 H 6.927907 5.493328 7.831218 6.589771 7.690650 39 H 8.742515 7.056205 9.650281 8.145992 9.392189 40 H 11.160580 10.311509 12.408546 11.647652 12.640892 41 H 11.164988 9.507456 12.113425 10.597358 11.862705 42 H 9.275032 8.864440 10.475328 10.112723 10.866509 43 H 2.893657 4.318054 4.226683 5.310433 5.280660 44 H 9.868451 8.761790 10.700650 9.684698 10.623045 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873862 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542913 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943149 2.496472 4.740448 4.513671 1.773203 37 H 8.929659 2.487164 4.911738 4.842335 1.770642 38 H 8.877673 4.030776 2.560993 3.493459 3.464485 39 H 10.550662 4.310621 4.500695 4.652961 3.455202 40 H 14.000042 4.536777 6.138609 4.708168 6.439258 41 H 13.013253 5.809566 6.567533 6.204945 5.485710 42 H 12.184128 4.674071 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188155 5.963969 44 H 11.679570 6.869986 4.781295 5.187250 7.118222 45 H 4.580052 6.829908 5.822402 6.886257 6.743327 46 H 4.593947 5.574520 4.861675 6.218394 3.671024 47 H 2.674325 8.946703 7.719851 9.030242 8.213130 48 H 2.673213 8.048686 7.041226 8.551436 5.968591 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647603 2.381580 0.000000 40 H 4.947232 6.184766 5.997770 4.953095 0.000000 41 H 4.479453 6.245564 4.718337 2.499416 4.300262 42 H 6.157945 6.977198 4.550683 5.269998 4.180368 43 H 6.856123 5.696425 6.559554 8.254943 9.368412 44 H 7.139460 8.291782 3.748842 4.557410 6.651519 45 H 8.034286 6.818257 7.356710 9.205897 11.167298 46 H 5.409355 4.673327 4.710953 6.088205 9.580727 47 H 9.744486 8.545449 8.813016 10.686974 13.296083 48 H 7.740085 6.971228 6.776933 8.169662 12.013953 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423337 7.520675 0.000000 44 H 5.466324 4.165387 9.284466 0.000000 45 H 11.572418 9.170734 2.215659 10.156760 0.000000 46 H 8.519712 8.394417 4.799359 8.135888 4.297713 47 H 13.148642 11.230416 4.669997 11.550427 2.454574 48 H 10.575238 10.625108 6.335721 9.833310 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883200387 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3370 437. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2909 1150. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.14D-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 -0.000000373 -0.000004202 -0.000002025 2 9 -0.000000210 -0.000003064 -0.000002049 3 9 0.000000353 0.000002021 -0.000002554 4 8 0.000000162 0.000001867 0.000000702 5 7 -0.000000185 -0.000001522 0.000002914 6 7 0.000000077 -0.000000251 -0.000001174 7 7 -0.000000237 0.000000260 0.000004416 8 7 -0.000000423 -0.000001580 0.000005063 9 7 0.000000256 0.000003332 0.000002577 10 6 0.000000064 0.000000064 -0.000000311 11 6 0.000000049 -0.000000499 -0.000002411 12 6 -0.000000248 -0.000001890 0.000001305 13 6 0.000000150 0.000000585 -0.000000938 14 6 0.000000300 0.000001497 -0.000003868 15 6 -0.000000052 -0.000001388 -0.000001881 16 6 -0.000000098 -0.000001006 -0.000001779 17 6 0.000000226 0.000002673 -0.000000734 18 6 -0.000000107 -0.000001525 -0.000000869 19 6 -0.000000008 -0.000000552 -0.000002412 20 6 0.000000343 0.000003164 -0.000001141 21 6 -0.000000437 -0.000002697 0.000003600 22 6 -0.000000299 -0.000003728 -0.000001257 23 6 0.000000234 0.000001560 -0.000002067 24 6 -0.000000049 -0.000000532 -0.000000083 25 6 -0.000000042 -0.000000041 0.000005531 26 6 -0.000000300 -0.000001788 0.000000287 27 6 0.000000137 0.000001717 0.000000284 28 6 -0.000000148 -0.000000813 0.000001165 29 6 0.000000115 0.000002715 0.000000818 30 6 0.000000085 0.000001473 0.000001295 31 6 0.000000301 0.000002522 0.000001955 32 1 -0.000000071 -0.000001769 -0.000003253 33 1 -0.000000283 -0.000002006 0.000001991 34 1 -0.000000373 -0.000003448 0.000000519 35 1 0.000000395 0.000002785 -0.000003032 36 1 0.000000368 0.000002139 -0.000004292 37 1 0.000000310 0.000001079 -0.000005373 38 1 0.000000120 0.000001956 0.000002189 39 1 0.000000401 0.000003906 0.000000023 40 1 -0.000000062 -0.000001821 -0.000003019 41 1 0.000000531 0.000004809 -0.000000948 42 1 -0.000000534 -0.000004095 0.000002651 43 1 -0.000000479 -0.000005069 -0.000001034 44 1 -0.000000145 0.000001254 0.000006826 45 1 -0.000000349 -0.000003531 0.000000110 46 1 0.000000300 0.000002708 -0.000000133 47 1 -0.000000194 -0.000001767 0.000001345 48 1 0.000000432 0.000004496 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006826 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000026 Search for a local minimum. Step number 84 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 21 84 Trust test= 0.00D+00 RLast= 1.18D-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00292 0.00416 0.00551 Eigenvalues --- 0.00732 0.00980 0.01359 0.01429 0.01528 Eigenvalues --- 0.01579 0.01806 0.01917 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02153 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02427 Eigenvalues --- 0.02467 0.02504 0.02866 0.03778 0.04015 Eigenvalues --- 0.04917 0.05008 0.05182 0.05487 0.05629 Eigenvalues --- 0.05679 0.05859 0.06548 0.06828 0.07094 Eigenvalues --- 0.07954 0.08132 0.08437 0.09291 0.12626 Eigenvalues --- 0.14350 0.14631 0.15560 0.15979 0.15999 Eigenvalues --- 0.16001 0.16007 0.16014 0.16022 0.16025 Eigenvalues --- 0.16055 0.16087 0.16169 0.16397 0.17325 Eigenvalues --- 0.17722 0.19361 0.19468 0.20350 0.21870 Eigenvalues --- 0.22464 0.22736 0.23269 0.23793 0.23936 Eigenvalues --- 0.24304 0.24344 0.24856 0.24964 0.24996 Eigenvalues --- 0.25105 0.25720 0.25995 0.26639 0.27040 Eigenvalues --- 0.27765 0.29237 0.29523 0.30533 0.32000 Eigenvalues --- 0.32511 0.32964 0.33856 0.34213 0.34468 Eigenvalues --- 0.34527 0.34574 0.34614 0.35048 0.35313 Eigenvalues --- 0.35370 0.35379 0.35426 0.35546 0.35596 Eigenvalues --- 0.35662 0.35898 0.35943 0.36226 0.36771 Eigenvalues --- 0.37225 0.41668 0.41947 0.42215 0.42723 Eigenvalues --- 0.43204 0.44039 0.44899 0.45424 0.45937 Eigenvalues --- 0.46647 0.46746 0.46917 0.47361 0.47562 Eigenvalues --- 0.47946 0.48374 0.48883 0.50667 0.51034 Eigenvalues --- 0.52430 0.53080 0.55037 0.55319 0.60210 Eigenvalues --- 0.62567 0.63474 1.22106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.95166586D-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= 1.32771790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000487 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 0.00000 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D103 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-4.164908D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992500 -1.519584 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029990 2.790302 -0.216732 8 7 0 -3.936928 3.410367 0.845888 9 7 0 8.793499 0.589426 -1.734732 10 6 0 -1.523647 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033546 0.123076 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398354 2.372218 1.469225 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795931 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173475 26 6 0 5.138160 -0.428333 1.262852 27 6 0 4.130930 -0.412515 -0.931876 28 6 0 6.369392 -0.129021 0.707638 29 6 0 5.357838 -0.113190 -1.499509 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754767 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197309 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751780 -2.572785 -1.400850 37 1 0 -0.343380 -3.382356 -0.695411 38 1 0 -1.066911 1.333380 -1.264873 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367667 0.874755 41 1 0 -5.107012 -0.188739 -3.168408 42 1 0 -3.781569 1.871231 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188794 4.403062 -0.906444 45 1 0 5.064399 -0.547708 2.339266 46 1 0 3.252311 -0.524460 -1.557673 47 1 0 7.243064 -0.017195 1.340813 48 1 0 5.449592 0.010670 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806093 4.560958 6.340226 2.860175 1.361090 8 N 6.986250 4.555408 5.835245 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582590 21 C 5.763888 3.429827 5.732158 4.209024 1.345714 22 C 1.710461 6.013590 10.140195 5.030988 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932059 5.056358 6.174714 4.065196 2.089829 26 C 4.688126 8.733157 12.415590 6.487235 7.791364 27 C 4.985196 8.161009 11.110125 5.011766 7.058597 28 C 6.063033 10.023993 13.530394 7.444160 8.884437 29 C 6.297778 9.528035 12.337698 6.194306 8.246856 30 C 6.763945 10.390589 13.503634 7.325430 9.096810 31 C 8.182724 11.783208 14.765584 8.563174 10.367122 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170874 3.894380 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901495 2.519171 5.198592 36 H 4.846535 3.917977 5.432953 3.122846 5.125808 37 H 3.965151 4.653498 7.072332 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528508 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636792 2.990636 5.760681 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588799 44 H 7.884880 6.059230 6.604786 4.669154 3.130835 45 H 4.405428 8.662063 12.625276 6.919265 7.888376 46 H 4.927606 7.578858 10.211584 4.179186 6.524341 47 H 6.756441 10.859643 14.509746 8.451436 9.721350 48 H 7.127399 10.037102 12.483144 6.418971 8.668492 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148815 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134560 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253064 12.993421 2.566595 17 C 5.484095 3.631048 4.467597 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024723 4.696084 14.280176 3.858789 20 C 6.819274 4.603295 4.892103 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452588 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340843 4.068920 26 C 3.742588 7.995696 9.862388 4.835581 6.806983 27 C 2.837169 6.980430 9.103032 4.836116 5.720666 28 C 4.878959 8.940163 10.898009 3.515342 7.934957 29 C 4.221679 8.040881 10.213178 3.514650 7.021094 30 C 5.078938 8.968043 11.067229 2.592875 8.036575 31 C 6.469144 10.141213 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653358 2.161684 34 H 4.064622 3.309015 3.924238 11.197936 2.202371 35 H 2.751560 5.345385 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754318 11.014262 2.759547 37 H 3.183876 6.416813 7.837747 10.016875 3.494605 38 H 3.847876 2.036846 4.123855 9.899592 1.933668 39 H 5.242336 3.560175 4.832847 11.546662 2.715847 40 H 7.614630 5.835359 5.195040 15.125445 4.720079 41 H 7.550462 5.201456 5.516994 13.995899 4.713407 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264604 8.657271 7.724531 5.755565 44 H 7.321436 2.102266 2.148445 12.601794 4.909997 45 H 4.100889 8.246562 9.945875 5.638858 7.038923 46 H 2.460553 6.378752 8.540792 5.654808 5.005806 47 H 5.844778 9.813129 11.704074 3.497258 8.886351 48 H 4.853571 8.320128 10.552557 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686682 8.310123 6.611291 4.721901 27 C 5.226541 6.042649 7.130993 5.283539 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322478 8.409751 6.556355 5.515669 30 C 7.549007 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752561 8.532904 6.953678 4.842991 46 H 4.581351 5.543490 6.331371 4.472239 3.732724 47 H 8.292673 8.714799 10.397281 8.667362 6.866172 48 H 7.060263 7.833651 8.699382 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127915 6.923522 4.113617 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128954 7.413986 5.155742 4.760373 26 C 9.123563 9.107739 2.503404 10.489832 10.477927 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522873 8.802423 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555849 4.933736 36 H 3.349693 2.966041 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550461 38 H 3.973922 2.854279 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307301 4.621233 7.160112 3.950652 5.121865 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447494 4.658551 8.147610 5.912387 5.173678 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042702 47 H 11.247788 11.132235 4.647639 12.615165 12.512766 48 H 9.894482 8.925785 4.628870 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218622 8.240857 0.000000 26 C 8.986531 3.010136 11.079748 1.404559 9.261217 27 C 8.379148 3.777843 9.802797 1.404032 8.284846 28 C 10.111630 4.392845 12.196991 2.426376 10.191836 29 C 9.574002 4.954290 11.044420 2.426678 9.309572 30 C 10.387380 5.210117 12.189878 2.806850 10.221500 31 C 11.661011 6.609103 13.463825 4.230265 11.360632 32 H 4.769389 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433256 5.189380 6.035043 4.135253 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299431 6.363401 6.446796 37 H 6.865394 4.714487 5.933715 5.295837 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226884 39 H 4.612226 7.203450 3.373450 7.386033 4.188985 40 H 4.580898 8.529222 2.162871 10.014058 5.866171 41 H 5.566476 9.384011 2.144896 9.807552 5.255285 42 H 1.081392 6.871799 4.810559 8.371954 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763712 8.848843 1.081007 45 H 8.994505 2.702872 11.293048 2.164293 9.476082 46 H 7.860292 4.051100 8.925170 2.148091 7.682230 47 H 10.907133 5.049339 13.172447 3.409733 11.037114 48 H 10.010302 5.899637 11.225780 3.410383 9.555901 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746237 5.232930 6.893498 6.470550 7.216640 34 H 6.978748 6.630210 8.243289 7.949884 8.682474 35 H 6.243821 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523697 8.673370 37 H 6.527505 5.375436 7.590391 6.621019 7.638763 38 H 6.927910 5.493322 7.831220 6.589766 7.690649 39 H 8.742519 7.056204 9.650285 8.145991 9.392191 40 H 11.160580 10.311508 12.408546 11.647650 12.640892 41 H 11.164991 9.507456 12.113428 10.597359 11.862707 42 H 9.275035 8.864434 10.475330 10.112717 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868454 8.761780 10.700652 9.684687 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310622 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013255 5.809567 6.567533 6.204943 5.485712 42 H 12.184126 4.674074 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584695 5.188156 5.963969 44 H 11.679565 6.869987 4.781295 5.187250 7.118221 45 H 4.580052 6.829907 5.822409 6.886263 6.743325 46 H 4.593947 5.574520 4.861665 6.218388 3.671028 47 H 2.674326 8.946702 7.719855 9.030246 8.213129 48 H 2.673213 8.048687 7.041218 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947232 6.184765 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718338 2.499416 4.300262 42 H 6.157947 6.977200 4.550683 5.269997 4.180371 43 H 6.856123 5.696425 6.559555 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557408 6.651523 45 H 8.034283 6.818252 7.356716 9.205902 11.167298 46 H 5.409359 4.673335 4.710943 6.088202 9.580725 47 H 9.744484 8.545446 8.813021 10.686978 13.296084 48 H 7.740087 6.971234 6.776924 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572421 9.170741 2.215658 10.156768 0.000000 46 H 8.519711 8.394408 4.799358 8.135872 4.297713 47 H 13.148645 11.230420 4.669997 11.550432 2.454574 48 H 10.575238 10.625099 6.335720 9.833294 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594233 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 3101.9882547590 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1460 487. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2051 113. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000370 -0.000004224 -0.000001993 2 9 -0.000000210 -0.000003059 -0.000002031 3 9 0.000000373 0.000002025 -0.000002549 4 8 0.000000127 0.000001871 0.000000706 5 7 -0.000000085 -0.000001487 0.000002796 6 7 0.000000120 -0.000000243 -0.000001152 7 7 -0.000000325 0.000000194 0.000004531 8 7 -0.000000512 -0.000001485 0.000005066 9 7 0.000000307 0.000003344 0.000002556 10 6 0.000000083 0.000000082 -0.000000306 11 6 0.000000017 -0.000000497 -0.000002418 12 6 -0.000000271 -0.000001869 0.000001331 13 6 0.000000185 0.000000589 -0.000000937 14 6 0.000000307 0.000001496 -0.000003868 15 6 -0.000000050 -0.000001387 -0.000001901 16 6 -0.000000117 -0.000001000 -0.000001783 17 6 0.000000207 0.000002672 -0.000000755 18 6 -0.000000144 -0.000001552 -0.000000915 19 6 -0.000000005 -0.000000554 -0.000002412 20 6 0.000000351 0.000003163 -0.000001126 21 6 -0.000000405 -0.000002746 0.000003588 22 6 -0.000000290 -0.000003707 -0.000001265 23 6 0.000000220 0.000001560 -0.000002083 24 6 -0.000000052 -0.000000532 -0.000000080 25 6 0.000000033 -0.000000077 0.000005502 26 6 -0.000000292 -0.000001796 0.000000268 27 6 0.000000157 0.000001733 0.000000309 28 6 -0.000000126 -0.000000813 0.000001109 29 6 0.000000163 0.000002733 0.000000827 30 6 0.000000150 0.000001485 0.000001278 31 6 0.000000106 0.000002476 0.000002040 32 1 -0.000000070 -0.000001771 -0.000003248 33 1 -0.000000277 -0.000002019 0.000001993 34 1 -0.000000372 -0.000003448 0.000000516 35 1 0.000000398 0.000002786 -0.000003033 36 1 0.000000364 0.000002141 -0.000004290 37 1 0.000000311 0.000001078 -0.000005371 38 1 0.000000114 0.000001948 0.000002176 39 1 0.000000412 0.000003913 0.000000023 40 1 -0.000000059 -0.000001821 -0.000003018 41 1 0.000000537 0.000004809 -0.000000945 42 1 -0.000000539 -0.000004113 0.000002650 43 1 -0.000000497 -0.000005068 -0.000001027 44 1 -0.000000159 0.000001258 0.000006842 45 1 -0.000000336 -0.000003516 0.000000108 46 1 0.000000306 0.000002701 -0.000000141 47 1 -0.000000215 -0.000001764 0.000001338 48 1 0.000000430 0.000004487 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006842 RMS 0.000002062 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 0.000000029 Search for a local minimum. Step number 85 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 21 85 Trust test= 0.00D+00 RLast= 1.52D-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 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 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00294 0.00417 0.00551 Eigenvalues --- 0.00731 0.00979 0.01361 0.01430 0.01528 Eigenvalues --- 0.01578 0.01805 0.01917 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02153 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02428 Eigenvalues --- 0.02466 0.02500 0.02864 0.03781 0.04016 Eigenvalues --- 0.04915 0.05008 0.05181 0.05487 0.05628 Eigenvalues --- 0.05679 0.05859 0.06544 0.06830 0.07096 Eigenvalues --- 0.07959 0.08132 0.08430 0.09297 0.12624 Eigenvalues --- 0.14338 0.14599 0.15558 0.15978 0.15999 Eigenvalues --- 0.16002 0.16007 0.16013 0.16022 0.16025 Eigenvalues --- 0.16055 0.16078 0.16163 0.16398 0.17324 Eigenvalues --- 0.17731 0.19387 0.19464 0.20365 0.21866 Eigenvalues --- 0.22470 0.22737 0.23269 0.23796 0.23919 Eigenvalues --- 0.24299 0.24351 0.24855 0.24963 0.24997 Eigenvalues --- 0.25111 0.25723 0.25994 0.26649 0.27078 Eigenvalues --- 0.27777 0.29242 0.29516 0.30527 0.32014 Eigenvalues --- 0.32555 0.32982 0.33841 0.34210 0.34467 Eigenvalues --- 0.34527 0.34575 0.34611 0.35049 0.35311 Eigenvalues --- 0.35375 0.35382 0.35427 0.35546 0.35602 Eigenvalues --- 0.35662 0.35884 0.35945 0.36233 0.36767 Eigenvalues --- 0.37161 0.41720 0.41931 0.42218 0.42721 Eigenvalues --- 0.43172 0.43883 0.44851 0.45422 0.46001 Eigenvalues --- 0.46661 0.46797 0.46919 0.47349 0.47561 Eigenvalues --- 0.47947 0.48440 0.48889 0.50582 0.51251 Eigenvalues --- 0.52535 0.53104 0.55116 0.55315 0.60124 Eigenvalues --- 0.62565 0.63478 1.22147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.78347433D-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= 1.32306355D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000151 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89785 0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A58 2.10415 -0.00000 0.00000 -0.00000 -0.00000 2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 0.00000 0.00000 0.00000 0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 -0.00000 0.00000 -0.00000 -0.00000 2.15217 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A71 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A72 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A73 2.07336 0.00000 0.00000 0.00000 0.00000 2.07337 A74 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A75 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A79 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A80 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A81 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A83 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A84 3.14210 0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D2 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13643 -0.00000 0.00000 0.00000 0.00000 -3.13643 D5 -2.87903 -0.00000 0.00000 -0.00000 -0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 -0.00000 -0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 -0.00000 -0.00000 1.31909 D8 3.00415 -0.00000 0.00000 -0.00000 -0.00000 3.00415 D9 0.01596 0.00000 0.00000 0.00000 0.00000 0.01596 D10 -1.03730 0.00000 0.00000 -0.00000 -0.00000 -1.03730 D11 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3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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=-3.054032D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561218 -1.044535 1.720198 3 9 0 -6.948469 -0.992500 -1.519586 4 8 0 -0.807966 0.396977 -1.196144 5 7 0 -2.255498 1.996878 0.865946 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029990 2.790302 -0.216731 8 7 0 -3.936929 3.410366 0.845889 9 7 0 8.793499 0.589425 -1.734732 10 6 0 -1.523646 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398354 2.372216 1.469226 22 6 0 2.417463 -1.094121 2.365326 23 6 0 -5.661036 -0.795931 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173473 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130930 -0.412518 -0.931876 28 6 0 6.369391 -0.129019 0.707638 29 6 0 5.357838 -0.113193 -1.499510 30 6 0 6.490292 0.031070 -0.682842 31 6 0 7.754767 0.337876 -1.259976 32 1 0 -1.481427 -1.970428 1.006731 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751781 -2.572784 -1.400850 37 1 0 -0.343380 -3.382355 -0.695412 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718393 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874754 41 1 0 -5.107011 -0.188739 -3.168408 42 1 0 -3.781570 1.871229 2.347615 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188794 4.403062 -0.906442 45 1 0 5.064398 -0.547703 2.339266 46 1 0 3.252313 -0.524465 -1.557674 47 1 0 7.243063 -0.017191 1.340813 48 1 0 5.449593 0.010664 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719534 3.123797 4.943793 7 N 5.806093 4.560957 6.340225 2.860175 1.361090 8 N 6.986250 4.555406 5.835244 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437866 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372643 2.406248 1.448800 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988495 4.118120 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735804 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543162 6.290645 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347468 4.869726 4.339877 20 C 7.366536 4.114654 2.357844 4.143372 4.582590 21 C 5.763888 3.429825 5.732157 4.209024 1.345715 22 C 1.710461 6.013591 10.140195 5.030987 5.799912 23 C 7.480102 3.595044 1.344085 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774633 25 C 6.932058 5.056356 6.174714 4.065195 2.089829 26 C 4.688126 8.733157 12.415589 6.487234 7.791363 27 C 4.985196 8.161010 11.110125 5.011768 7.058599 28 C 6.063033 10.023993 13.530393 7.444160 8.884436 29 C 6.297778 9.528036 12.337698 6.194307 8.246858 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182724 11.783209 14.765583 8.563175 10.367123 32 H 2.792925 2.385758 6.101407 3.303152 4.044567 33 H 3.170873 3.894379 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442131 4.962469 6.901494 2.519171 5.198592 36 H 4.846536 3.917978 5.432952 3.122847 5.125808 37 H 3.965152 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952788 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636792 2.990633 5.760680 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059229 6.604786 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919263 7.888374 46 H 4.927606 7.578859 10.211584 4.179189 6.524345 47 H 6.756441 10.859643 14.509745 8.451435 9.721349 48 H 7.127399 10.037103 12.483144 6.418973 8.668495 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148816 13.292145 0.000000 10 C 3.259169 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253063 12.993421 2.566595 17 C 5.484094 3.631048 4.467597 12.256571 2.548475 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024722 4.696082 14.280176 3.858790 20 C 6.819274 4.603295 4.892103 13.600015 3.841542 21 C 6.175852 2.211259 1.325280 12.731260 3.512918 22 C 2.318806 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979876 14.531088 4.325238 24 C 2.452588 6.937157 8.888709 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995695 9.862387 4.835581 6.806982 27 C 2.837169 6.980432 9.103035 4.836116 5.720667 28 C 4.878958 8.940163 10.898009 3.515343 7.934956 29 C 4.221679 8.040884 10.213181 3.514650 7.021094 30 C 5.078938 8.968044 11.067230 2.592875 8.036575 31 C 6.469144 10.141214 12.270722 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161683 34 H 4.064623 3.309015 3.924238 11.197937 2.202371 35 H 2.751560 5.345386 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016875 3.494605 38 H 3.847877 2.036846 4.123855 9.899593 1.933668 39 H 5.242336 3.560176 4.832847 11.546662 2.715847 40 H 7.614630 5.835358 5.195038 15.125446 4.720079 41 H 7.550461 5.201456 5.516994 13.995898 4.713406 42 H 6.478839 3.238610 2.155983 13.283107 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601796 4.909997 45 H 4.100889 8.246560 9.945873 5.638858 7.038922 46 H 2.460553 6.378756 8.540796 5.654808 5.005808 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320132 10.552561 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042651 7.130993 5.283539 4.131419 28 C 7.355512 7.864164 9.434607 7.671556 5.972226 29 C 6.590226 7.322479 8.409752 6.556354 5.515669 30 C 7.549007 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489957 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941145 2.866207 3.708797 6.203542 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752559 8.532903 6.953678 4.842991 46 H 4.581351 5.543493 6.331372 4.472238 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833654 8.699383 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401358 4.127915 6.923522 4.113616 4.742117 22 C 6.648667 7.239594 1.376697 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463897 9.287156 9.147580 25 C 4.566206 4.128954 7.413987 5.155741 4.760372 26 C 9.123563 9.107738 2.503404 10.489831 10.477926 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724657 4.237560 5.202144 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349693 2.966040 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307298 4.621232 7.160113 3.950650 5.121864 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447493 4.658551 8.147610 5.912386 5.173678 45 H 9.206791 9.460039 2.733649 10.582459 10.810951 46 H 7.468713 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615165 12.512765 48 H 9.894483 8.925786 4.628870 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026602 2.531917 9.800241 0.000000 25 C 2.087876 7.663843 5.218621 8.240857 0.000000 26 C 8.986530 3.010135 11.079747 1.404559 9.261216 27 C 8.379151 3.777843 9.802797 1.404032 8.284849 28 C 10.111630 4.392845 12.196991 2.426376 10.191835 29 C 9.574004 4.954289 11.044420 2.426678 9.309574 30 C 10.387381 5.210116 12.189878 2.806850 10.221501 31 C 11.661012 6.609103 13.463824 4.230265 11.360633 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770197 3.893247 34 H 2.650192 4.433256 5.189380 6.035044 4.135252 35 H 6.311145 4.898834 5.690176 4.866033 6.504187 36 H 5.949922 5.809744 4.299431 6.363401 6.446796 37 H 6.865393 4.714487 5.933714 5.295837 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226883 39 H 4.612226 7.203450 3.373450 7.386032 4.188986 40 H 4.580896 8.529222 2.162871 10.014058 5.866170 41 H 5.566475 9.384010 2.144896 9.807551 5.255285 42 H 1.081392 6.871799 4.810558 8.371954 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763711 8.848843 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476080 46 H 7.860296 4.051100 8.925171 2.148091 7.682234 47 H 10.907132 5.049338 13.172446 3.409734 11.037113 48 H 10.010305 5.899637 11.225781 3.410383 9.555905 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517055 8.391004 33 H 5.746236 5.232932 6.893497 6.470552 7.216641 34 H 6.978748 6.630212 8.243289 7.949885 8.682475 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739059 7.523696 8.673370 37 H 6.527506 5.375435 7.590391 6.621018 7.638763 38 H 6.927909 5.493324 7.831220 6.589768 7.690649 39 H 8.742517 7.056204 9.650283 8.145991 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507456 12.113427 10.597358 11.862706 42 H 9.275034 8.864436 10.475330 10.112719 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761783 10.700651 9.684690 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929660 2.487164 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560994 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652960 3.455203 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013254 5.809567 6.567533 6.204944 5.485711 42 H 12.184127 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679566 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822407 6.886262 6.743326 46 H 4.593947 5.574520 4.861668 6.218391 3.671027 47 H 2.674326 8.946702 7.719854 9.030245 8.213130 48 H 2.673213 8.048687 7.041221 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269997 4.180369 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748841 4.557408 6.651522 45 H 8.034284 6.818254 7.356714 9.205900 11.167298 46 H 5.409358 4.673332 4.710946 6.088203 9.580726 47 H 9.744485 8.545447 8.813019 10.686977 13.296084 48 H 7.740087 6.971233 6.776927 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423337 7.520677 0.000000 44 H 5.466323 4.165387 9.284466 0.000000 45 H 11.572420 9.170739 2.215658 10.156766 0.000000 46 H 8.519711 8.394411 4.799358 8.135877 4.297713 47 H 13.148644 11.230419 4.669996 11.550430 2.454574 48 H 10.575238 10.625102 6.335720 9.833299 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882946231 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3024 793. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1460 487. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 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 -0.000000350 -0.000004201 -0.000002028 2 9 -0.000000228 -0.000003053 -0.000002097 3 9 0.000000298 0.000002014 -0.000002572 4 8 0.000000165 0.000001869 0.000000712 5 7 -0.000000281 -0.000001533 0.000003017 6 7 0.000000029 -0.000000261 -0.000001184 7 7 -0.000000166 0.000000179 0.000004451 8 7 -0.000000385 -0.000001678 0.000005134 9 7 0.000000230 0.000003325 0.000002589 10 6 0.000000013 0.000000043 -0.000000313 11 6 0.000000019 -0.000000497 -0.000002411 12 6 -0.000000258 -0.000001880 0.000001308 13 6 0.000000068 0.000000564 -0.000000933 14 6 0.000000296 0.000001496 -0.000003871 15 6 -0.000000054 -0.000001386 -0.000001911 16 6 -0.000000020 -0.000000978 -0.000001840 17 6 0.000000303 0.000002662 -0.000000626 18 6 -0.000000178 -0.000001543 -0.000000855 19 6 0.000000046 -0.000000555 -0.000002350 20 6 0.000000371 0.000003183 -0.000001191 21 6 -0.000000376 -0.000002661 0.000003513 22 6 -0.000000301 -0.000003734 -0.000001198 23 6 0.000000210 0.000001550 -0.000002044 24 6 -0.000000050 -0.000000531 -0.000000086 25 6 -0.000000143 0.000000063 0.000005501 26 6 -0.000000183 -0.000001767 0.000000326 27 6 0.000000177 0.000001732 0.000000182 28 6 -0.000000115 -0.000000785 0.000001002 29 6 0.000000259 0.000002729 0.000000894 30 6 0.000000108 0.000001478 0.000001294 31 6 0.000000156 0.000002488 0.000002022 32 1 -0.000000052 -0.000001761 -0.000003261 33 1 -0.000000277 -0.000002004 0.000001994 34 1 -0.000000363 -0.000003430 0.000000491 35 1 0.000000394 0.000002782 -0.000003032 36 1 0.000000382 0.000002141 -0.000004286 37 1 0.000000311 0.000001078 -0.000005374 38 1 0.000000124 0.000001955 0.000002179 39 1 0.000000394 0.000003906 0.000000018 40 1 -0.000000070 -0.000001823 -0.000003019 41 1 0.000000518 0.000004812 -0.000000970 42 1 -0.000000504 -0.000004066 0.000002589 43 1 -0.000000474 -0.000005069 -0.000001023 44 1 -0.000000143 0.000001258 0.000006823 45 1 -0.000000357 -0.000003536 0.000000134 46 1 0.000000276 0.000002707 -0.000000139 47 1 -0.000000231 -0.000001777 0.000001343 48 1 0.000000410 0.000004493 0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006823 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000009 Search for a local minimum. Step number 86 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 21 86 Trust test= 0.00D+00 RLast= 4.68D-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 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 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00236 0.00293 0.00416 0.00551 Eigenvalues --- 0.00731 0.00979 0.01361 0.01429 0.01528 Eigenvalues --- 0.01579 0.01806 0.01917 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02153 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02427 Eigenvalues --- 0.02466 0.02500 0.02865 0.03782 0.04016 Eigenvalues --- 0.04915 0.05010 0.05183 0.05487 0.05628 Eigenvalues --- 0.05679 0.05858 0.06552 0.06829 0.07096 Eigenvalues --- 0.07951 0.08130 0.08429 0.09298 0.12620 Eigenvalues --- 0.14337 0.14588 0.15551 0.15974 0.15999 Eigenvalues --- 0.16003 0.16007 0.16012 0.16021 0.16025 Eigenvalues --- 0.16055 0.16073 0.16162 0.16396 0.17325 Eigenvalues --- 0.17742 0.19373 0.19470 0.20357 0.21872 Eigenvalues --- 0.22470 0.22750 0.23270 0.23785 0.23902 Eigenvalues --- 0.24295 0.24358 0.24859 0.24963 0.24997 Eigenvalues --- 0.25111 0.25720 0.25999 0.26652 0.27108 Eigenvalues --- 0.27786 0.29248 0.29519 0.30536 0.32031 Eigenvalues --- 0.32554 0.32963 0.33829 0.34205 0.34466 Eigenvalues --- 0.34527 0.34575 0.34609 0.35048 0.35313 Eigenvalues --- 0.35375 0.35384 0.35427 0.35546 0.35606 Eigenvalues --- 0.35662 0.35880 0.35943 0.36210 0.36765 Eigenvalues --- 0.37181 0.41727 0.41932 0.42222 0.42705 Eigenvalues --- 0.43198 0.43861 0.44864 0.45421 0.45987 Eigenvalues --- 0.46655 0.46744 0.46911 0.47344 0.47564 Eigenvalues --- 0.47959 0.48436 0.48879 0.50599 0.51411 Eigenvalues --- 0.52535 0.53090 0.55126 0.55315 0.60035 Eigenvalues --- 0.62580 0.63473 1.22195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.36934127D-14. 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= 1.32952576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000404 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.713081D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590300 2 9 0 -3.561217 -1.044536 1.720199 3 9 0 -6.948470 -0.992501 -1.519583 4 8 0 -0.807966 0.396975 -1.196145 5 7 0 -2.255497 1.996879 0.865943 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029989 2.790302 -0.216734 8 7 0 -3.936927 3.410368 0.845885 9 7 0 8.793499 0.589427 -1.734732 10 6 0 -1.523647 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829496 1.088576 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411121 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439743 -0.164643 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033546 0.123077 20 6 0 -4.766597 -0.363462 -2.154536 21 6 0 -3.398353 2.372218 1.469224 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795932 -1.187257 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173477 26 6 0 5.138161 -0.428337 1.262852 27 6 0 4.130929 -0.412510 -0.931875 28 6 0 6.369393 -0.129026 0.707638 29 6 0 5.357837 -0.113184 -1.499508 30 6 0 6.490291 0.031072 -0.682841 31 6 0 7.754767 0.337878 -1.259975 32 1 0 -1.481427 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197309 34 1 0 -1.753142 0.369438 2.022094 35 1 0 -0.119315 -1.965826 -1.733875 36 1 0 -1.751781 -2.572785 -1.400849 37 1 0 -0.343380 -3.382356 -0.695410 38 1 0 -1.066911 1.333379 -1.264874 39 1 0 -2.718395 0.168886 -2.525223 40 1 0 -5.976046 -1.367667 0.874756 41 1 0 -5.107013 -0.188740 -3.168407 42 1 0 -3.781568 1.871233 2.347614 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188793 4.403062 -0.906447 45 1 0 5.064401 -0.547717 2.339265 46 1 0 3.252310 -0.524452 -1.557672 47 1 0 7.243065 -0.017203 1.340812 48 1 0 5.449590 0.010679 -2.573432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899378 3.418312 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806094 4.560959 6.340226 2.860175 1.361090 8 N 6.986251 4.555409 5.835245 4.800086 2.196716 9 N 9.349465 12.932338 15.822717 9.618484 11.437864 10 C 3.770001 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448800 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203070 3.617826 3.614965 2.755113 3.621072 18 C 2.543162 6.290644 9.970322 4.343084 5.731332 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763889 3.429828 5.732158 4.209024 1.345714 22 C 1.710461 6.013590 10.140195 5.030988 5.799912 23 C 7.480102 3.595044 1.344085 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774632 25 C 6.932059 5.056359 6.174715 4.065195 2.089829 26 C 4.688126 8.733158 12.415590 6.487236 7.791366 27 C 4.985196 8.161008 11.110125 5.011765 7.058593 28 C 6.063033 10.023993 13.530394 7.444162 8.884439 29 C 6.297778 9.528035 12.337698 6.194305 8.246852 30 C 6.763945 10.390589 13.503634 7.325430 9.096809 31 C 8.182724 11.783208 14.765584 8.563174 10.367121 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170874 3.894380 7.418070 2.544188 2.078363 34 H 3.159274 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901496 2.519171 5.198592 36 H 4.846535 3.917977 5.432953 3.122846 5.125808 37 H 3.965151 4.653498 7.072332 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636793 2.990637 5.760681 4.855303 2.130734 43 H 2.444027 6.817378 11.098109 6.060510 6.588799 44 H 7.884881 6.059231 6.604787 4.669153 3.130835 45 H 4.405428 8.662064 12.625277 6.919267 7.888380 46 H 4.927606 7.578857 10.211583 4.179183 6.524335 47 H 6.756441 10.859644 14.509747 8.451438 9.721353 48 H 7.127399 10.037101 12.483143 6.418968 8.668487 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148814 13.292142 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680331 3.328749 4.134560 11.885782 1.529509 14 C 2.976474 5.407151 6.876436 10.042554 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548574 4.138377 4.253065 12.993421 2.566595 17 C 5.484095 3.631048 4.467597 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024723 4.696084 14.280176 3.858790 20 C 6.819274 4.603295 4.892103 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512918 22 C 2.318806 6.444813 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452588 6.937156 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340841 4.068920 26 C 3.742588 7.995698 9.862391 4.835581 6.806984 27 C 2.837169 6.980426 9.103029 4.836116 5.720665 28 C 4.878958 8.940165 10.898011 3.515343 7.934958 29 C 4.221679 8.040878 10.213174 3.514650 7.021092 30 C 5.078938 8.968042 11.067228 2.592875 8.036575 31 C 6.469144 10.141212 12.270719 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110525 2.718628 4.223437 9.653358 2.161684 34 H 4.064623 3.309015 3.924237 11.197936 2.202371 35 H 2.751560 5.345385 7.080451 9.271870 2.816165 36 H 4.023484 5.499294 6.754317 11.014263 2.759547 37 H 3.183876 6.416813 7.837747 10.016876 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242337 3.560175 4.832846 11.546663 2.715847 40 H 7.614630 5.835359 5.195041 15.125445 4.720079 41 H 7.550462 5.201455 5.516994 13.995899 4.713407 42 H 6.478839 3.238610 2.155983 13.283105 3.897698 43 H 3.361847 7.264604 8.657271 7.724531 5.755565 44 H 7.321436 2.102266 2.148445 12.601792 4.909997 45 H 4.100889 8.246567 9.945880 5.638858 7.038925 46 H 2.460553 6.378745 8.540786 5.654808 5.005804 47 H 5.844778 9.813133 11.704078 3.497258 8.886352 48 H 4.853571 8.320122 10.552551 3.495725 7.398329 11 12 13 14 15 11 C 0.000000 12 C 2.545356 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532144 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504625 6.180256 26 C 6.159967 6.686683 8.310123 6.611291 4.721901 27 C 5.226541 6.042647 7.130992 5.283541 4.131419 28 C 7.355512 7.864166 9.434609 7.671556 5.972226 29 C 6.590226 7.322475 8.409751 6.556356 5.515669 30 C 7.549008 8.152076 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793055 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551299 43 H 4.942765 5.336149 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752565 8.532906 6.953676 4.842991 46 H 4.581351 5.543486 6.331369 4.472242 3.732724 47 H 8.292673 8.714801 10.397282 8.667361 6.866172 48 H 7.060263 7.833648 8.699380 6.854885 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125542 2.427335 0.000000 21 C 3.401360 4.127915 6.923522 4.113618 4.742117 22 C 6.648667 7.239595 1.376697 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779465 1.463897 9.287156 9.147581 25 C 4.566208 4.128954 7.413986 5.155743 4.760372 26 C 9.123564 9.107740 2.503404 10.489832 10.477928 27 C 8.195542 7.622832 2.482200 9.482271 8.981273 28 C 10.335560 10.121418 3.772486 11.691092 11.500316 29 C 9.522872 8.802423 3.759234 10.792267 10.148687 30 C 10.524077 9.993138 4.270643 11.837827 11.359537 31 C 11.873218 11.218165 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199792 4.724657 4.237559 5.202143 35 H 4.539353 3.777871 4.083896 5.555850 4.933736 36 H 3.349693 2.966041 5.334029 4.133216 3.812909 37 H 4.556413 4.597008 4.285214 5.520690 5.550461 38 H 3.973922 2.854279 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307301 4.621232 7.160112 3.950652 5.121864 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447494 4.658550 8.147610 5.912388 5.173678 45 H 9.206793 9.460042 2.733649 10.582461 10.810954 46 H 7.468711 6.705638 2.674490 8.703319 8.042700 47 H 11.247789 11.132236 4.647639 12.615166 12.512767 48 H 9.894481 8.925784 4.628870 11.104676 10.231614 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026601 2.531917 9.800241 0.000000 25 C 2.087876 7.663844 5.218622 8.240856 0.000000 26 C 8.986533 3.010135 11.079748 1.404559 9.261220 27 C 8.379145 3.777843 9.802796 1.404032 8.284842 28 C 10.111632 4.392845 12.196992 2.426376 10.191838 29 C 9.573999 4.954289 11.044420 2.426678 9.309568 30 C 10.387379 5.210116 12.189878 2.806850 10.221499 31 C 11.661010 6.609103 13.463825 4.230265 11.360631 32 H 4.769390 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650191 4.433257 5.189379 6.035044 4.135252 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299431 6.363401 6.446796 37 H 6.865394 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586768 5.064186 5.680000 3.226883 39 H 4.612226 7.203451 3.373450 7.386033 4.188984 40 H 4.580899 8.529222 2.162871 10.014058 5.866172 41 H 5.566475 9.384011 2.144896 9.807553 5.255284 42 H 1.081392 6.871800 4.810559 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506094 5.763712 8.848842 1.081007 45 H 8.994509 2.702872 11.293050 2.164293 9.476088 46 H 7.860287 4.051100 8.925169 2.148091 7.682223 47 H 10.907136 5.049338 13.172448 3.409734 11.037118 48 H 10.010297 5.899637 11.225779 3.410383 9.555895 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746239 5.232927 6.893499 6.470548 7.216640 34 H 6.978750 6.630209 8.243290 7.949882 8.682474 35 H 6.243821 4.595712 7.172039 5.786743 6.984208 36 H 7.691896 6.284345 8.739058 7.523698 8.673370 37 H 6.527504 5.375438 7.590390 6.621022 7.638764 38 H 6.927912 5.493319 7.831222 6.589763 7.690648 39 H 8.742520 7.056204 9.650286 8.145991 9.392191 40 H 11.160580 10.311507 12.408546 11.647650 12.640892 41 H 11.164992 9.507456 12.113429 10.597358 11.862707 42 H 9.275037 8.864431 10.475331 10.112714 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868457 8.761775 10.700654 9.684683 10.623040 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542910 3.312227 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560994 3.493459 3.464484 39 H 10.550664 4.310622 4.500695 4.652959 3.455205 40 H 14.000042 4.536776 6.138609 4.708166 6.439258 41 H 13.013255 5.809567 6.567533 6.204943 5.485713 42 H 12.184125 4.674074 3.656310 2.544772 6.692807 43 H 6.608128 5.157157 4.584695 5.188157 5.963969 44 H 11.679563 6.869987 4.781296 5.187250 7.118220 45 H 4.580052 6.829906 5.822413 6.886266 6.743324 46 H 4.593947 5.574521 4.861659 6.218385 3.671030 47 H 2.674325 8.946702 7.719858 9.030249 8.213128 48 H 2.673213 8.048687 7.041214 8.551429 5.968596 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947232 6.184765 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718338 2.499416 4.300262 42 H 6.157947 6.977201 4.550683 5.269996 4.180372 43 H 6.856123 5.696425 6.559555 8.254945 9.368410 44 H 7.139460 8.291782 3.748841 4.557407 6.651524 45 H 8.034282 6.818250 7.356720 9.205904 11.167299 46 H 5.409361 4.673339 4.710938 6.088200 9.580724 47 H 9.744484 8.545444 8.813023 10.686980 13.296085 48 H 7.740089 6.971238 6.776920 8.169659 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466322 4.165387 9.284468 0.000000 45 H 11.572423 9.170745 2.215658 10.156774 0.000000 46 H 8.519709 8.394403 4.799358 8.135864 4.297713 47 H 13.148647 11.230423 4.669996 11.550437 2.454574 48 H 10.575237 10.625095 6.335720 9.833287 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594233 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 3101.9882496370 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2408 903. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2627 2167. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000315 -0.000004194 -0.000002143 2 9 -0.000000241 -0.000003041 -0.000002132 3 9 0.000000275 0.000002012 -0.000002581 4 8 0.000000165 0.000001848 0.000000693 5 7 -0.000000301 -0.000001661 0.000003196 6 7 -0.000000086 -0.000000266 -0.000001275 7 7 -0.000000059 0.000000194 0.000004308 8 7 -0.000000248 -0.000001731 0.000005082 9 7 0.000000171 0.000003311 0.000002620 10 6 0.000000002 0.000000019 -0.000000302 11 6 0.000000073 -0.000000479 -0.000002360 12 6 -0.000000207 -0.000001941 0.000001298 13 6 0.000000062 0.000000577 -0.000000924 14 6 0.000000296 0.000001504 -0.000003855 15 6 -0.000000129 -0.000001413 -0.000001824 16 6 -0.000000007 -0.000000971 -0.000001806 17 6 0.000000330 0.000002660 -0.000000607 18 6 -0.000000081 -0.000001557 -0.000000770 19 6 0.000000067 -0.000000556 -0.000002332 20 6 0.000000373 0.000003191 -0.000001222 21 6 -0.000000470 -0.000002501 0.000003402 22 6 -0.000000375 -0.000003743 -0.000001130 23 6 0.000000225 0.000001546 -0.000002024 24 6 -0.000000037 -0.000000525 -0.000000114 25 6 -0.000000381 0.000000132 0.000005650 26 6 -0.000000136 -0.000001771 0.000000370 27 6 0.000000170 0.000001748 0.000000138 28 6 -0.000000120 -0.000000799 0.000001032 29 6 0.000000238 0.000002739 0.000000861 30 6 0.000000030 0.000001456 0.000001342 31 6 0.000000338 0.000002532 0.000001931 32 1 -0.000000040 -0.000001750 -0.000003283 33 1 -0.000000272 -0.000001995 0.000001992 34 1 -0.000000364 -0.000003412 0.000000484 35 1 0.000000394 0.000002777 -0.000003038 36 1 0.000000383 0.000002138 -0.000004290 37 1 0.000000309 0.000001080 -0.000005380 38 1 0.000000104 0.000001976 0.000002174 39 1 0.000000395 0.000003915 0.000000004 40 1 -0.000000075 -0.000001822 -0.000003026 41 1 0.000000517 0.000004811 -0.000000970 42 1 -0.000000483 -0.000004087 0.000002575 43 1 -0.000000464 -0.000005062 -0.000001026 44 1 -0.000000111 0.000001226 0.000006834 45 1 -0.000000364 -0.000003524 0.000000129 46 1 0.000000263 0.000002694 -0.000000142 47 1 -0.000000230 -0.000001769 0.000001347 48 1 0.000000413 0.000004485 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006834 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000022 Search for a local minimum. Step number 87 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 21 87 Trust test= 0.00D+00 RLast= 1.27D-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 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 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00295 0.00418 0.00551 Eigenvalues --- 0.00731 0.00981 0.01360 0.01430 0.01528 Eigenvalues --- 0.01578 0.01806 0.01917 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02129 0.02153 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02428 Eigenvalues --- 0.02467 0.02497 0.02865 0.03786 0.04017 Eigenvalues --- 0.04916 0.05010 0.05177 0.05488 0.05628 Eigenvalues --- 0.05679 0.05858 0.06552 0.06832 0.07097 Eigenvalues --- 0.07956 0.08134 0.08419 0.09294 0.12628 Eigenvalues --- 0.14324 0.14631 0.15545 0.15975 0.15999 Eigenvalues --- 0.16002 0.16008 0.16012 0.16021 0.16025 Eigenvalues --- 0.16055 0.16073 0.16164 0.16398 0.17331 Eigenvalues --- 0.17729 0.19403 0.19468 0.20373 0.21871 Eigenvalues --- 0.22472 0.22750 0.23274 0.23788 0.23904 Eigenvalues --- 0.24299 0.24356 0.24853 0.24964 0.24997 Eigenvalues --- 0.25110 0.25720 0.26003 0.26659 0.27083 Eigenvalues --- 0.27786 0.29255 0.29512 0.30512 0.31992 Eigenvalues --- 0.32557 0.32971 0.33836 0.34213 0.34468 Eigenvalues --- 0.34527 0.34577 0.34608 0.35050 0.35313 Eigenvalues --- 0.35375 0.35383 0.35427 0.35547 0.35603 Eigenvalues --- 0.35662 0.35891 0.35941 0.36211 0.36765 Eigenvalues --- 0.37283 0.41687 0.41941 0.42224 0.42731 Eigenvalues --- 0.43221 0.43886 0.44907 0.45418 0.46008 Eigenvalues --- 0.46649 0.46700 0.46916 0.47362 0.47568 Eigenvalues --- 0.47963 0.48411 0.48854 0.50682 0.51430 Eigenvalues --- 0.52446 0.53067 0.55087 0.55320 0.60070 Eigenvalues --- 0.62578 0.63507 1.22179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.03653795D-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= 1.31963924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 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3.13655 D84 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D85 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D86 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 D87 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13590 -0.00000 0.00000 -0.00001 -0.00001 3.13589 D90 -0.00608 -0.00000 0.00000 -0.00001 -0.00001 -0.00609 D91 -0.01012 -0.00000 0.00000 -0.00001 -0.00001 -0.01012 D92 3.13109 -0.00000 0.00000 -0.00001 -0.00001 3.13108 D93 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D94 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D95 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13970 -0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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=-3.541178D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561218 -1.044534 1.720198 3 9 0 -6.948469 -0.992499 -1.519586 4 8 0 -0.807965 0.396977 -1.196144 5 7 0 -2.255498 1.996877 0.865946 6 7 0 1.600500 -1.023720 0.196346 7 7 0 -2.029990 2.790302 -0.216730 8 7 0 -3.936930 3.410365 0.845889 9 7 0 8.793499 0.589425 -1.734733 10 6 0 -1.523646 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426838 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822875 0.435770 17 6 0 -3.439742 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033544 0.123076 20 6 0 -4.766595 -0.363460 -2.154538 21 6 0 -3.398355 2.372215 1.469226 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795930 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067698 3.617780 -0.173473 26 6 0 5.138160 -0.428329 1.262852 27 6 0 4.130931 -0.412519 -0.931876 28 6 0 6.369391 -0.129018 0.707638 29 6 0 5.357838 -0.113194 -1.499510 30 6 0 6.490292 0.031070 -0.682842 31 6 0 7.754767 0.337876 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753141 0.369436 2.022096 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751781 -2.572784 -1.400850 37 1 0 -0.343380 -3.382355 -0.695412 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718393 0.168887 -2.525223 40 1 0 -5.976047 -1.367665 0.874754 41 1 0 -5.107011 -0.188738 -3.168409 42 1 0 -3.781570 1.871228 2.347615 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188796 4.403062 -0.906441 45 1 0 5.064398 -0.547701 2.339266 46 1 0 3.252313 -0.524467 -1.557674 47 1 0 7.243063 -0.017189 1.340813 48 1 0 5.449593 0.010663 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418309 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123797 4.943793 7 N 5.806093 4.560956 6.340225 2.860175 1.361090 8 N 6.986250 4.555404 5.835242 4.800086 2.196716 9 N 9.349465 12.932340 15.822716 9.618484 11.437866 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835634 14 C 3.988495 4.118121 6.372761 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290645 9.970321 4.343083 5.731332 19 C 6.531899 2.340440 2.347468 4.869726 4.339877 20 C 7.366536 4.114654 2.357844 4.143372 4.582590 21 C 5.763887 3.429824 5.732156 4.209024 1.345715 22 C 1.710461 6.013591 10.140195 5.030987 5.799911 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774633 25 C 6.932058 5.056355 6.174712 4.065196 2.089829 26 C 4.688126 8.733158 12.415589 6.487233 7.791362 27 C 4.985196 8.161010 11.110125 5.011768 7.058599 28 C 6.063033 10.023994 13.530393 7.444159 8.884436 29 C 6.297778 9.528037 12.337698 6.194307 8.246858 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182725 11.783209 14.765583 8.563175 10.367123 32 H 2.792925 2.385758 6.101407 3.303152 4.044566 33 H 3.170873 3.894379 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901495 2.519171 5.198592 36 H 4.846536 3.917978 5.432952 3.122847 5.125808 37 H 3.965152 4.653500 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952789 2.578873 2.611364 5.840517 5.016244 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636791 2.990631 5.760679 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060508 6.588798 44 H 7.884880 6.059227 6.604784 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919263 7.888373 46 H 4.927606 7.578860 10.211584 4.179189 6.524346 47 H 6.756441 10.859643 14.509745 8.451434 9.721348 48 H 7.127399 10.037103 12.483144 6.418973 8.668496 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148817 13.292146 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835956 10.057921 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134558 11.885782 1.529509 14 C 2.976473 5.407151 6.876435 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138375 4.253061 12.993421 2.566595 17 C 5.484094 3.631048 4.467597 12.256570 2.548475 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024721 4.696080 14.280176 3.858789 20 C 6.819274 4.603295 4.892102 13.600014 3.841542 21 C 6.175852 2.211259 1.325280 12.731261 3.512917 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979874 14.531088 4.325238 24 C 2.452589 6.937157 8.888709 5.399724 5.566855 25 C 6.593357 1.327941 1.355612 12.340845 4.068920 26 C 3.742588 7.995694 9.862387 4.835582 6.806982 27 C 2.837170 6.980433 9.103036 4.836116 5.720667 28 C 4.878959 8.940162 10.898009 3.515343 7.934956 29 C 4.221680 8.040885 10.213182 3.514651 7.021094 30 C 5.078939 8.968045 11.067231 2.592875 8.036575 31 C 6.469144 10.141215 12.270723 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161684 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499294 6.754316 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016875 3.494605 38 H 3.847877 2.036847 4.123856 9.899593 1.933668 39 H 5.242335 3.560176 4.832847 11.546661 2.715847 40 H 7.614630 5.835357 5.195036 15.125446 4.720079 41 H 7.550461 5.201456 5.516994 13.995897 4.713406 42 H 6.478839 3.238610 2.155982 13.283107 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321438 2.102266 2.148444 12.601797 4.909997 45 H 4.100890 8.246559 9.945872 5.638858 7.038922 46 H 2.460554 6.378758 8.540798 5.654808 5.005808 47 H 5.844778 9.813127 11.704072 3.497258 8.886350 48 H 4.853571 8.320134 10.552562 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798527 2.532144 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686680 8.310122 6.611292 4.721901 27 C 5.226541 6.042651 7.130993 5.283539 4.131420 28 C 7.355512 7.864163 9.434607 7.671557 5.972226 29 C 6.590226 7.322479 8.409752 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312836 31 C 8.920468 9.489957 10.793055 8.952051 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708796 6.203541 5.551298 43 H 4.942765 5.336147 7.143737 5.843076 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752558 8.532903 6.953679 4.842992 46 H 4.581351 5.543493 6.331372 4.472238 3.732724 47 H 8.292673 8.714797 10.397279 8.667363 6.866172 48 H 7.060263 7.833654 8.699383 6.854883 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401356 4.127915 6.923522 4.113614 4.742116 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287156 9.147580 25 C 4.566205 4.128954 7.413987 5.155739 4.760372 26 C 9.123563 9.107737 2.503404 10.489832 10.477926 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121415 3.772486 11.691091 11.500313 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993137 4.270644 11.837827 11.359535 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966040 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166345 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307297 4.621232 7.160112 3.950648 5.121863 43 H 7.561721 8.271440 2.221415 8.914804 9.539527 44 H 5.447491 4.658550 8.147611 5.912384 5.173677 45 H 9.206791 9.460039 2.733649 10.582459 10.810950 46 H 7.468713 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894483 8.925786 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713150 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218620 8.240858 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261216 27 C 8.379151 3.777843 9.802797 1.404032 8.284850 28 C 10.111629 4.392845 12.196990 2.426376 10.191835 29 C 9.574005 4.954290 11.044420 2.426678 9.309576 30 C 10.387381 5.210117 12.189878 2.806850 10.221502 31 C 11.661012 6.609103 13.463824 4.230265 11.360634 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770196 3.893247 34 H 2.650191 4.433255 5.189381 6.035043 4.135252 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949921 5.809744 4.299431 6.363401 6.446796 37 H 6.865392 4.714488 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064184 5.680000 3.226884 39 H 4.612226 7.203449 3.373450 7.386032 4.188986 40 H 4.580895 8.529223 2.162871 10.014058 5.866168 41 H 5.566475 9.384010 2.144896 9.807551 5.255284 42 H 1.081392 6.871799 4.810557 8.371954 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848844 1.081007 45 H 8.994502 2.702872 11.293048 2.164293 9.476079 46 H 7.860297 4.051100 8.925171 2.148091 7.682236 47 H 10.907131 5.049339 13.172446 3.409734 11.037112 48 H 10.010306 5.899637 11.225781 3.410383 9.555907 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746235 5.232933 6.893497 6.470552 7.216641 34 H 6.978747 6.630212 8.243288 7.949885 8.682475 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284343 8.739059 7.523696 8.673370 37 H 6.527507 5.375435 7.590392 6.621018 7.638763 38 H 6.927908 5.493324 7.831220 6.589768 7.690649 39 H 8.742517 7.056204 9.650283 8.145991 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507456 12.113427 10.597358 11.862705 42 H 9.275034 8.864436 10.475329 10.112719 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868453 8.761784 10.700651 9.684692 10.623043 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652960 3.455203 40 H 14.000042 4.536777 6.138609 4.708167 6.439259 41 H 13.013253 5.809567 6.567533 6.204944 5.485711 42 H 12.184127 4.674071 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188155 5.963969 44 H 11.679567 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822406 6.886261 6.743326 46 H 4.593948 5.574520 4.861669 6.218391 3.671026 47 H 2.674326 8.946703 7.719853 9.030245 8.213130 48 H 2.673213 8.048687 7.041221 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647604 2.381579 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157944 6.977198 4.550683 5.269997 4.180367 43 H 6.856123 5.696426 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557409 6.651519 45 H 8.034284 6.818255 7.356714 9.205900 11.167299 46 H 5.409358 4.673332 4.710947 6.088203 9.580726 47 H 9.744485 8.545447 8.813019 10.686976 13.296084 48 H 7.740087 6.971233 6.776928 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423337 7.520676 0.000000 44 H 5.466322 4.165387 9.284467 0.000000 45 H 11.572420 9.170738 2.215659 10.156765 0.000000 46 H 8.519711 8.394411 4.799358 8.135879 4.297713 47 H 13.148643 11.230418 4.669997 11.550430 2.454574 48 H 10.575237 10.625103 6.335721 9.833301 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883283552 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2631 185. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 363 247. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 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 -0.000000348 -0.000004185 -0.000002115 2 9 -0.000000211 -0.000003067 -0.000002050 3 9 0.000000367 0.000002024 -0.000002552 4 8 0.000000194 0.000001837 0.000000683 5 7 -0.000000244 -0.000001637 0.000003119 6 7 -0.000000039 -0.000000266 -0.000001238 7 7 -0.000000103 0.000000343 0.000004213 8 7 -0.000000241 -0.000001726 0.000005054 9 7 0.000000134 0.000003302 0.000002632 10 6 0.000000074 0.000000038 -0.000000309 11 6 0.000000121 -0.000000502 -0.000002376 12 6 -0.000000184 -0.000001970 0.000001287 13 6 0.000000157 0.000000600 -0.000000912 14 6 0.000000296 0.000001505 -0.000003854 15 6 -0.000000097 -0.000001393 -0.000001830 16 6 -0.000000121 -0.000001014 -0.000001759 17 6 0.000000209 0.000002675 -0.000000770 18 6 -0.000000018 -0.000001516 -0.000000788 19 6 -0.000000016 -0.000000546 -0.000002433 20 6 0.000000331 0.000003162 -0.000001144 21 6 -0.000000604 -0.000002487 0.000003524 22 6 -0.000000352 -0.000003746 -0.000001210 23 6 0.000000235 0.000001555 -0.000002046 24 6 -0.000000030 -0.000000528 -0.000000100 25 6 -0.000000249 0.000000019 0.000005646 26 6 -0.000000307 -0.000001785 0.000000305 27 6 0.000000107 0.000001705 0.000000281 28 6 -0.000000174 -0.000000827 0.000001322 29 6 -0.000000002 0.000002693 0.000000721 30 6 -0.000000109 0.000001426 0.000001393 31 6 0.000000748 0.000002631 0.000001752 32 1 -0.000000072 -0.000001759 -0.000003270 33 1 -0.000000280 -0.000001988 0.000001989 34 1 -0.000000381 -0.000003436 0.000000522 35 1 0.000000393 0.000002782 -0.000003036 36 1 0.000000367 0.000002136 -0.000004297 37 1 0.000000307 0.000001082 -0.000005379 38 1 0.000000100 0.000001985 0.000002196 39 1 0.000000407 0.000003910 0.000000015 40 1 -0.000000056 -0.000001820 -0.000003020 41 1 0.000000533 0.000004810 -0.000000949 42 1 -0.000000503 -0.000004105 0.000002636 43 1 -0.000000464 -0.000005067 -0.000001037 44 1 -0.000000114 0.000001228 0.000006826 45 1 -0.000000350 -0.000003533 0.000000105 46 1 0.000000296 0.000002711 -0.000000137 47 1 -0.000000161 -0.000001762 0.000001341 48 1 0.000000455 0.000004507 0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006826 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000526 RMS 0.000000049 Search for a local minimum. Step number 88 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 21 88 Trust test= 0.00D+00 RLast= 1.47D-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 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 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00236 0.00293 0.00415 0.00551 Eigenvalues --- 0.00732 0.00981 0.01361 0.01430 0.01528 Eigenvalues --- 0.01578 0.01806 0.01917 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02128 0.02154 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02428 Eigenvalues --- 0.02466 0.02498 0.02868 0.03787 0.04017 Eigenvalues --- 0.04920 0.05006 0.05181 0.05485 0.05629 Eigenvalues --- 0.05679 0.05859 0.06553 0.06834 0.07096 Eigenvalues --- 0.07954 0.08134 0.08428 0.09288 0.12622 Eigenvalues --- 0.14345 0.14617 0.15516 0.15977 0.15998 Eigenvalues --- 0.16002 0.16008 0.16012 0.16023 0.16029 Eigenvalues --- 0.16057 0.16077 0.16164 0.16404 0.17319 Eigenvalues --- 0.17718 0.19409 0.19475 0.20347 0.21873 Eigenvalues --- 0.22472 0.22752 0.23277 0.23796 0.23921 Eigenvalues --- 0.24301 0.24355 0.24843 0.24966 0.24994 Eigenvalues --- 0.25109 0.25725 0.26002 0.26658 0.27053 Eigenvalues --- 0.27775 0.29252 0.29526 0.30529 0.31929 Eigenvalues --- 0.32512 0.32982 0.33839 0.34223 0.34468 Eigenvalues --- 0.34528 0.34577 0.34611 0.35050 0.35306 Eigenvalues --- 0.35375 0.35387 0.35427 0.35547 0.35598 Eigenvalues --- 0.35661 0.35894 0.35942 0.36209 0.36756 Eigenvalues --- 0.37305 0.41606 0.41917 0.42219 0.42703 Eigenvalues --- 0.43123 0.43846 0.44965 0.45405 0.46172 Eigenvalues --- 0.46675 0.46878 0.47090 0.47363 0.47570 Eigenvalues --- 0.47953 0.48533 0.48859 0.50680 0.51351 Eigenvalues --- 0.52429 0.53060 0.55189 0.55314 0.60098 Eigenvalues --- 0.62579 0.63578 1.22111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.27920704D-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= 1.32568998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000361 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 -0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 -0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89786 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 -0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 -0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 -0.00000 0.00000 0.00000 0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 A66 2.01553 0.00000 0.00000 0.00000 0.00000 2.01553 A67 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A72 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A73 2.07337 0.00000 0.00000 0.00000 0.00000 2.07337 A74 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A75 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A79 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A80 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A81 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A83 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A84 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 A85 3.14216 0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D2 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 -0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.211384D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457134 2.590299 2 9 0 -3.561217 -1.044536 1.720199 3 9 0 -6.948471 -0.992498 -1.519582 4 8 0 -0.807966 0.396974 -1.196145 5 7 0 -2.255496 1.996878 0.865943 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029988 2.790301 -0.216734 8 7 0 -3.936926 3.410367 0.845885 9 7 0 8.793498 0.589431 -1.734731 10 6 0 -1.523646 -0.146204 -0.106728 11 6 0 -0.842412 -1.501574 0.249885 12 6 0 -1.426838 0.829494 1.088576 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411122 -0.971223 15 6 0 0.517002 -1.309901 0.857777 16 6 0 -3.939266 -0.822876 0.435771 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033544 0.123078 20 6 0 -4.766597 -0.363460 -2.154536 21 6 0 -3.398352 2.372218 1.469223 22 6 0 2.417463 -1.094123 2.365327 23 6 0 -5.661037 -0.795930 -1.187256 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067694 3.617780 -0.173477 26 6 0 5.138160 -0.428334 1.262853 27 6 0 4.130929 -0.412513 -0.931875 28 6 0 6.369391 -0.129021 0.707639 29 6 0 5.357836 -0.113186 -1.499509 30 6 0 6.490291 0.031073 -0.682841 31 6 0 7.754766 0.337880 -1.259975 32 1 0 -1.481428 -1.970429 1.006732 33 1 0 -0.386717 1.149850 1.197309 34 1 0 -1.753141 0.369437 2.022094 35 1 0 -0.119315 -1.965827 -1.733876 36 1 0 -1.751781 -2.572786 -1.400850 37 1 0 -0.343381 -3.382357 -0.695411 38 1 0 -1.066910 1.333378 -1.264874 39 1 0 -2.718395 0.168886 -2.525223 40 1 0 -5.976046 -1.367665 0.874757 41 1 0 -5.107013 -0.188738 -3.168406 42 1 0 -3.781568 1.871232 2.347613 43 1 0 3.091539 -1.057683 3.209262 44 1 0 -3.188791 4.403061 -0.906446 45 1 0 5.064399 -0.547711 2.339266 46 1 0 3.252310 -0.524457 -1.557672 47 1 0 7.243064 -0.017196 1.340813 48 1 0 5.449591 0.010675 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687470 0.000000 4 O 4.498564 4.261855 6.304050 0.000000 5 N 4.899378 3.418312 6.054016 2.984501 0.000000 6 N 2.573581 5.381995 8.719534 3.123797 4.943791 7 N 5.806094 4.560959 6.340225 2.860175 1.361090 8 N 6.986251 4.555408 5.835242 4.800085 2.196716 9 N 9.349466 12.932338 15.822717 9.618483 11.437862 10 C 3.770001 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372762 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203070 3.617826 3.614965 2.755113 3.621071 18 C 2.543161 6.290643 9.970321 4.343083 5.731331 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763889 3.429828 5.732156 4.209024 1.345715 22 C 1.710461 6.013589 10.140195 5.030988 5.799912 23 C 7.480102 3.595045 1.344085 4.997539 4.859333 24 C 3.975739 7.678378 11.131057 5.174412 6.774631 25 C 6.932060 5.056358 6.174713 4.065195 2.089829 26 C 4.688126 8.733156 12.415589 6.487234 7.791362 27 C 4.985196 8.161008 11.110125 5.011765 7.058593 28 C 6.063033 10.023992 13.530394 7.444160 8.884435 29 C 6.297778 9.528034 12.337698 6.194304 8.246851 30 C 6.763945 10.390589 13.503634 7.325429 9.096807 31 C 8.182725 11.783208 14.765584 8.563174 10.367119 32 H 2.792925 2.385756 6.101407 3.303152 4.044567 33 H 3.170874 3.894380 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433489 3.354278 2.058545 35 H 4.442130 4.962468 6.901496 2.519171 5.198591 36 H 4.846535 3.917978 5.432954 3.122846 5.125808 37 H 3.965151 4.653498 7.072333 3.840562 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495148 4.500408 2.338421 3.880185 40 H 6.952787 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402226 42 H 5.636793 2.990636 5.760679 4.855303 2.130734 43 H 2.444027 6.817378 11.098109 6.060510 6.588798 44 H 7.884881 6.059231 6.604785 4.669153 3.130835 45 H 4.405428 8.662062 12.625276 6.919265 7.888376 46 H 4.927606 7.578857 10.211584 4.179184 6.524337 47 H 6.756442 10.859642 14.509746 8.451436 9.721349 48 H 7.127399 10.037101 12.483144 6.418969 8.668487 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123630 2.269373 0.000000 9 N 7.620404 11.148811 13.292139 0.000000 10 C 3.259168 2.981869 4.402339 10.470674 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659952 2.431540 3.608372 10.605846 1.545998 13 C 4.680330 3.328749 4.134559 11.885782 1.529509 14 C 2.976474 5.407151 6.876435 10.042555 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548573 4.138377 4.253064 12.993421 2.566596 17 C 5.484095 3.631047 4.467595 12.256571 2.548475 18 C 1.377935 6.116899 7.904878 6.863498 4.428013 19 C 6.872886 5.024723 4.696082 14.280176 3.858790 20 C 6.819274 4.603294 4.892101 13.600016 3.841542 21 C 6.175850 2.211259 1.325280 12.731256 3.512918 22 C 2.318807 6.444812 7.935830 7.765221 4.747836 23 C 7.395684 5.194948 4.979875 14.531088 4.325238 24 C 2.452588 6.937154 8.888706 5.399724 5.566854 25 C 6.593354 1.327941 1.355612 12.340839 4.068920 26 C 3.742588 7.995694 9.862387 4.835582 6.806982 27 C 2.837169 6.980425 9.103028 4.836117 5.720665 28 C 4.878959 8.940161 10.898007 3.515343 7.934956 29 C 4.221679 8.040876 10.213173 3.514651 7.021092 30 C 5.078939 8.968040 11.067225 2.592875 8.036574 31 C 6.469145 10.141210 12.270717 1.169459 9.362332 32 H 3.324343 4.945942 5.916782 10.938127 2.137609 33 H 3.110524 2.718628 4.223437 9.653356 2.161684 34 H 4.064622 3.309015 3.924238 11.197935 2.202371 35 H 2.751560 5.345385 7.080450 9.271871 2.816164 36 H 4.023484 5.499294 6.754317 11.014264 2.759547 37 H 3.183877 6.416813 7.837746 10.016878 3.494605 38 H 3.847876 2.036846 4.123855 9.899590 1.933668 39 H 5.242337 3.560175 4.832844 11.546662 2.715847 40 H 7.614629 5.835359 5.195039 15.125445 4.720079 41 H 7.550462 5.201455 5.516991 13.995899 4.713407 42 H 6.478838 3.238610 2.155982 13.283103 3.897698 43 H 3.361847 7.264604 8.657271 7.724532 5.755564 44 H 7.321435 2.102266 2.148444 12.601789 4.909997 45 H 4.100889 8.246562 9.945875 5.638859 7.038923 46 H 2.460553 6.378747 8.540787 5.654809 5.005804 47 H 5.844778 9.813128 11.704073 3.497259 8.886350 48 H 4.853571 8.320123 10.552551 3.495726 7.398329 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502622 17 C 3.561177 3.648071 1.396619 3.590789 4.895072 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456039 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406079 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164983 6.527977 24 C 4.932263 5.639584 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686680 8.310122 6.611292 4.721901 27 C 5.226541 6.042646 7.130991 5.283540 4.131419 28 C 7.355512 7.864163 9.434608 7.671557 5.972226 29 C 6.590226 7.322474 8.409750 6.556356 5.515669 30 C 7.549008 8.152074 9.487563 7.655858 6.312836 31 C 8.920468 9.489954 10.793055 8.952053 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592662 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718600 3.426271 5.353910 7.006904 42 H 4.941145 2.866207 3.708797 6.203543 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234431 7.034438 45 H 6.337649 6.752561 8.532904 6.953678 4.842991 46 H 4.581351 5.543486 6.331369 4.472241 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833648 8.699381 6.854885 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125542 2.427335 0.000000 21 C 3.401358 4.127914 6.923521 4.113616 4.742115 22 C 6.648667 7.239595 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387369 1.386608 24 C 7.941047 7.779464 1.463897 9.287156 9.147581 25 C 4.566207 4.128952 7.413985 5.155742 4.760371 26 C 9.123563 9.107739 2.503404 10.489831 10.477927 27 C 8.195542 7.622832 2.482200 9.482271 8.981273 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522872 8.802422 3.759234 10.792267 10.148687 30 C 10.524076 9.993138 4.270644 11.837826 11.359536 31 C 11.873218 11.218165 5.694048 13.171560 12.572854 32 H 2.771975 3.860079 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698077 5.457753 5.719119 34 H 2.952487 4.199792 4.724656 4.237559 5.202143 35 H 4.539353 3.777872 4.083897 5.555850 4.933737 36 H 3.349694 2.966041 5.334029 4.133217 3.812909 37 H 4.556414 4.597008 4.285215 5.520690 5.550462 38 H 3.973922 2.854278 4.934474 5.021097 4.166346 39 H 3.352851 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307299 4.621231 7.160112 3.950650 5.121862 43 H 7.561720 8.271441 2.221414 8.914803 9.539527 44 H 5.447494 4.658549 8.147609 5.912387 5.173676 45 H 9.206791 9.460041 2.733649 10.582459 10.810952 46 H 7.468711 6.705638 2.674490 8.703319 8.042701 47 H 11.247788 11.132235 4.647639 12.615165 12.512766 48 H 9.894481 8.925785 4.628871 11.104676 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713150 8.830171 0.000000 24 C 8.026599 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240855 0.000000 26 C 8.986530 3.010135 11.079747 1.404559 9.261216 27 C 8.379145 3.777843 9.802796 1.404032 8.284842 28 C 10.111628 4.392845 12.196991 2.426376 10.191833 29 C 9.573998 4.954290 11.044419 2.426678 9.309567 30 C 10.387377 5.210117 12.189878 2.806850 10.221496 31 C 11.661008 6.609104 13.463825 4.230266 11.360628 32 H 4.769390 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770194 3.893247 34 H 2.650192 4.433256 5.189379 6.035042 4.135253 35 H 6.311145 4.898834 5.690178 4.866034 6.504187 36 H 5.949922 5.809744 4.299432 6.363401 6.446795 37 H 6.865393 4.714487 5.933716 5.295839 7.529689 38 H 3.740334 5.586768 5.064185 5.679998 3.226883 39 H 4.612224 7.203451 3.373450 7.386033 4.188983 40 H 4.580897 8.529221 2.162871 10.014057 5.866171 41 H 5.566473 9.384011 2.144896 9.807552 5.255283 42 H 1.081392 6.871799 4.810556 8.371952 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763711 8.848840 1.081007 45 H 8.994505 2.702872 11.293049 2.164293 9.476082 46 H 7.860288 4.051100 8.925170 2.148091 7.682225 47 H 10.907132 5.049339 13.172447 3.409734 11.037113 48 H 10.010297 5.899638 11.225780 3.410383 9.555895 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789102 0.000000 29 C 2.788945 1.384596 2.427961 0.000000 30 C 2.413511 2.413581 1.404877 1.403642 0.000000 31 C 3.714617 3.715231 2.451278 2.450737 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746235 5.232927 6.893496 6.470547 7.216637 34 H 6.978747 6.630208 8.243288 7.949881 8.682473 35 H 6.243822 4.595711 7.172040 5.786743 6.984209 36 H 7.691897 6.284345 8.739059 7.523698 8.673371 37 H 6.527506 5.375438 7.590392 6.621022 7.638765 38 H 6.927909 5.493319 7.831219 6.589763 7.690646 39 H 8.742519 7.056204 9.650285 8.145991 9.392191 40 H 11.160579 10.311507 12.408545 11.647650 12.640891 41 H 11.164991 9.507456 12.113429 10.597359 11.862707 42 H 9.275033 8.864431 10.475328 10.112713 10.866504 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868452 8.761775 10.700649 9.684682 10.623036 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399774 47 H 2.146097 3.873858 1.084767 3.410385 2.159670 48 H 3.873862 2.147713 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786396 0.000000 33 H 8.542909 3.312228 0.000000 34 H 10.058493 2.565105 1.776635 0.000000 35 H 8.217835 3.060441 4.286116 4.714886 0.000000 36 H 9.943152 2.496472 4.740448 4.513671 1.773203 37 H 8.929664 2.487163 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310622 4.500695 4.652959 3.455205 40 H 14.000042 4.536776 6.138609 4.708166 6.439259 41 H 13.013255 5.809567 6.567533 6.204943 5.485714 42 H 12.184124 4.674073 3.656310 2.544772 6.692807 43 H 6.608129 5.157158 4.584694 5.188156 5.963969 44 H 11.679560 6.869987 4.781296 5.187250 7.118220 45 H 4.580053 6.829907 5.822409 6.886263 6.743325 46 H 4.593948 5.574521 4.861661 6.218386 3.671029 47 H 2.674326 8.946702 7.719854 9.030246 8.213130 48 H 2.673214 8.048687 7.041214 8.551428 5.968595 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997772 4.953095 0.000000 41 H 4.479456 6.245567 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550682 5.269995 4.180370 43 H 6.856123 5.696425 6.559555 8.254945 9.368410 44 H 7.139459 8.291782 3.748841 4.557406 6.651523 45 H 8.034283 6.818253 7.356716 9.205903 11.167298 46 H 5.409360 4.673338 4.710939 6.088201 9.580724 47 H 9.744485 8.545447 8.813020 10.686979 13.296084 48 H 7.740089 6.971238 6.776921 8.169660 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035457 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466320 4.165387 9.284467 0.000000 45 H 11.572422 9.170741 2.215658 10.156768 0.000000 46 H 8.519710 8.394404 4.799358 8.135866 4.297713 47 H 13.148646 11.230419 4.669997 11.550430 2.454574 48 H 10.575237 10.625095 6.335721 9.833287 4.959312 46 47 48 46 H 0.000000 47 H 4.958291 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594234 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 3101.9882946288 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3244 562. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3328 2934. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000342 -0.000004213 -0.000002097 2 9 -0.000000233 -0.000003042 -0.000002111 3 9 0.000000299 0.000002014 -0.000002572 4 8 0.000000137 0.000001867 0.000000714 5 7 -0.000000223 -0.000001587 0.000003066 6 7 -0.000000004 -0.000000255 -0.000001271 7 7 -0.000000168 0.000000172 0.000004413 8 7 -0.000000367 -0.000001621 0.000005086 9 7 0.000000360 0.000003355 0.000002530 10 6 0.000000013 0.000000045 -0.000000307 11 6 0.000000049 -0.000000487 -0.000002390 12 6 -0.000000242 -0.000001890 0.000001310 13 6 0.000000090 0.000000569 -0.000000941 14 6 0.000000296 0.000001501 -0.000003864 15 6 -0.000000094 -0.000001403 -0.000001800 16 6 -0.000000024 -0.000000979 -0.000001814 17 6 0.000000308 0.000002661 -0.000000627 18 6 -0.000000124 -0.000001562 -0.000000807 19 6 0.000000059 -0.000000555 -0.000002343 20 6 0.000000377 0.000003187 -0.000001191 21 6 -0.000000410 -0.000002630 0.000003454 22 6 -0.000000354 -0.000003723 -0.000001174 23 6 0.000000210 0.000001550 -0.000002049 24 6 -0.000000033 -0.000000523 -0.000000123 25 6 -0.000000214 0.000000051 0.000005585 26 6 -0.000000089 -0.000001758 0.000000323 27 6 0.000000246 0.000001765 0.000000129 28 6 -0.000000058 -0.000000762 0.000000737 29 6 0.000000488 0.000002777 0.000001022 30 6 0.000000270 0.000001513 0.000001221 31 6 -0.000000444 0.000002346 0.000002294 32 1 -0.000000049 -0.000001758 -0.000003274 33 1 -0.000000280 -0.000002006 0.000001993 34 1 -0.000000363 -0.000003421 0.000000487 35 1 0.000000394 0.000002779 -0.000003035 36 1 0.000000379 0.000002141 -0.000004287 37 1 0.000000311 0.000001076 -0.000005376 38 1 0.000000116 0.000001959 0.000002165 39 1 0.000000396 0.000003910 0.000000016 40 1 -0.000000075 -0.000001823 -0.000003023 41 1 0.000000522 0.000004810 -0.000000965 42 1 -0.000000501 -0.000004093 0.000002606 43 1 -0.000000470 -0.000005064 -0.000001024 44 1 -0.000000129 0.000001254 0.000006821 45 1 -0.000000373 -0.000003529 0.000000140 46 1 0.000000260 0.000002691 -0.000000136 47 1 -0.000000296 -0.000001779 0.000001331 48 1 0.000000381 0.000004470 0.000001157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006821 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000047 Search for a local minimum. Step number 89 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 21 89 Trust test= 0.00D+00 RLast= 9.71D-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 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 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00294 0.00417 0.00551 Eigenvalues --- 0.00732 0.00981 0.01364 0.01430 0.01528 Eigenvalues --- 0.01578 0.01806 0.01917 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02153 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02429 Eigenvalues --- 0.02467 0.02497 0.02864 0.03791 0.04017 Eigenvalues --- 0.04919 0.05005 0.05178 0.05486 0.05629 Eigenvalues --- 0.05679 0.05857 0.06553 0.06835 0.07099 Eigenvalues --- 0.07958 0.08136 0.08419 0.09288 0.12629 Eigenvalues --- 0.14335 0.14646 0.15513 0.15977 0.15999 Eigenvalues --- 0.16002 0.16008 0.16012 0.16023 0.16032 Eigenvalues --- 0.16058 0.16074 0.16162 0.16405 0.17324 Eigenvalues --- 0.17722 0.19425 0.19482 0.20383 0.21872 Eigenvalues --- 0.22477 0.22758 0.23284 0.23798 0.23957 Eigenvalues --- 0.24297 0.24359 0.24834 0.24965 0.24994 Eigenvalues --- 0.25112 0.25721 0.26001 0.26664 0.27035 Eigenvalues --- 0.27767 0.29250 0.29510 0.30499 0.31921 Eigenvalues --- 0.32558 0.33000 0.33821 0.34232 0.34468 Eigenvalues --- 0.34529 0.34576 0.34611 0.35051 0.35301 Eigenvalues --- 0.35376 0.35389 0.35427 0.35546 0.35598 Eigenvalues --- 0.35661 0.35888 0.35943 0.36227 0.36758 Eigenvalues --- 0.37300 0.41649 0.41915 0.42213 0.42650 Eigenvalues --- 0.43207 0.44062 0.44835 0.45426 0.46306 Eigenvalues --- 0.46691 0.46767 0.47016 0.47408 0.47602 Eigenvalues --- 0.47937 0.48498 0.48904 0.50681 0.51247 Eigenvalues --- 0.52439 0.53072 0.55195 0.55312 0.60120 Eigenvalues --- 0.62567 0.63622 1.22062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.15639104D-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= 1.32083167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 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Maximum Force 0.000001 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=-7.374865D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590299 2 9 0 -3.561218 -1.044535 1.720198 3 9 0 -6.948469 -0.992498 -1.519586 4 8 0 -0.807965 0.396976 -1.196143 5 7 0 -2.255497 1.996877 0.865946 6 7 0 1.600500 -1.023720 0.196346 7 7 0 -2.029990 2.790302 -0.216731 8 7 0 -3.936930 3.410365 0.845888 9 7 0 8.793499 0.589427 -1.734733 10 6 0 -1.523646 -0.146203 -0.106727 11 6 0 -0.842412 -1.501573 0.249885 12 6 0 -1.426838 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484876 14 6 0 -0.759860 -2.411120 -0.971223 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033544 0.123076 20 6 0 -4.766595 -0.363459 -2.154537 21 6 0 -3.398355 2.372215 1.469226 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795929 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067698 3.617779 -0.173474 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130930 -0.412519 -0.931876 28 6 0 6.369391 -0.129018 0.707638 29 6 0 5.357838 -0.113193 -1.499510 30 6 0 6.490291 0.031071 -0.682842 31 6 0 7.754767 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753141 0.369436 2.022096 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751781 -2.572784 -1.400850 37 1 0 -0.343381 -3.382356 -0.695411 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718392 0.168887 -2.525223 40 1 0 -5.976047 -1.367664 0.874754 41 1 0 -5.107011 -0.188737 -3.168408 42 1 0 -3.781570 1.871228 2.347614 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188795 4.403062 -0.906442 45 1 0 5.064398 -0.547702 2.339266 46 1 0 3.252312 -0.524466 -1.557674 47 1 0 7.243063 -0.017189 1.340813 48 1 0 5.449593 0.010664 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054016 2.984501 0.000000 6 N 2.573581 5.381997 8.719533 3.123797 4.943792 7 N 5.806093 4.560957 6.340224 2.860175 1.361090 8 N 6.986250 4.555404 5.835241 4.800086 2.196717 9 N 9.349465 12.932339 15.822715 9.618483 11.437865 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823022 12 C 3.503032 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835634 14 C 3.988494 4.118120 6.372761 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735804 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290645 9.970321 4.343083 5.731332 19 C 6.531899 2.340440 2.347468 4.869726 4.339877 20 C 7.366536 4.114654 2.357844 4.143372 4.582589 21 C 5.763888 3.429824 5.732155 4.209024 1.345715 22 C 1.710460 6.013591 10.140195 5.030987 5.799912 23 C 7.480103 3.595045 1.344085 4.997539 4.859332 24 C 3.975739 7.678380 11.131057 5.174412 6.774633 25 C 6.932059 5.056355 6.174711 4.065196 2.089829 26 C 4.688126 8.733158 12.415589 6.487233 7.791362 27 C 4.985196 8.161010 11.110125 5.011767 7.058598 28 C 6.063033 10.023993 13.530393 7.444159 8.884435 29 C 6.297778 9.528036 12.337697 6.194306 8.246857 30 C 6.763945 10.390590 13.503633 7.325429 9.096810 31 C 8.182724 11.783209 14.765583 8.563174 10.367122 32 H 2.792925 2.385758 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962469 6.901495 2.519171 5.198592 36 H 4.846536 3.917978 5.432953 3.122846 5.125807 37 H 3.965152 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952789 2.578873 2.611363 5.840517 5.016244 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636792 2.990632 5.760678 4.855303 2.130734 43 H 2.444027 6.817380 11.098109 6.060508 6.588798 44 H 7.884880 6.059228 6.604783 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919262 7.888373 46 H 4.927606 7.578859 10.211584 4.179188 6.524345 47 H 6.756442 10.859643 14.509745 8.451434 9.721348 48 H 7.127399 10.037103 12.483144 6.418972 8.668495 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148815 13.292144 0.000000 10 C 3.259168 2.981869 4.402339 10.470674 0.000000 11 C 2.489785 4.477528 5.835956 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680330 3.328749 4.134558 11.885781 1.529509 14 C 2.976473 5.407151 6.876435 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138375 4.253061 12.993421 2.566595 17 C 5.484094 3.631047 4.467595 12.256570 2.548475 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024721 4.696079 14.280176 3.858790 20 C 6.819274 4.603294 4.892100 13.600014 3.841542 21 C 6.175852 2.211259 1.325280 12.731260 3.512917 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194947 4.979873 14.531087 4.325238 24 C 2.452589 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995694 9.862387 4.835581 6.806982 27 C 2.837170 6.980432 9.103035 4.836116 5.720667 28 C 4.878959 8.940162 10.898009 3.515342 7.934956 29 C 4.221679 8.040883 10.213180 3.514650 7.021094 30 C 5.078938 8.968044 11.067230 2.592875 8.036574 31 C 6.469144 10.141213 12.270722 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110526 2.718628 4.223437 9.653358 2.161684 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751559 5.345386 7.080450 9.271869 2.816165 36 H 4.023483 5.499294 6.754316 11.014262 2.759547 37 H 3.183876 6.416813 7.837745 10.016876 3.494605 38 H 3.847877 2.036847 4.123855 9.899591 1.933668 39 H 5.242335 3.560176 4.832846 11.546660 2.715847 40 H 7.614630 5.835357 5.195035 15.125445 4.720079 41 H 7.550461 5.201455 5.516992 13.995897 4.713407 42 H 6.478839 3.238610 2.155983 13.283107 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601795 4.909997 45 H 4.100890 8.246559 9.945872 5.638858 7.038921 46 H 2.460554 6.378756 8.540796 5.654808 5.005807 47 H 5.844778 9.813127 11.704072 3.497258 8.886349 48 H 4.853571 8.320132 10.552561 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266586 2.218629 19 C 4.456039 4.380444 2.452246 4.842986 5.841967 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406078 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017616 6.504625 6.180256 26 C 6.159967 6.686680 8.310121 6.611292 4.721901 27 C 5.226541 6.042650 7.130993 5.283539 4.131420 28 C 7.355512 7.864163 9.434607 7.671557 5.972226 29 C 6.590226 7.322478 8.409751 6.556354 5.515669 30 C 7.549007 8.152076 9.487563 7.655857 6.312835 31 C 8.920467 9.489956 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620949 5.718601 3.426271 5.353908 7.006903 42 H 4.941144 2.866207 3.708796 6.203541 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812769 7.234431 7.034439 45 H 6.337649 6.752558 8.532903 6.953679 4.842992 46 H 4.581351 5.543492 6.331371 4.472238 3.732724 47 H 8.292673 8.714797 10.397279 8.667363 6.866172 48 H 7.060263 7.833653 8.699382 6.854883 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401356 4.127914 6.923522 4.113614 4.742115 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287156 9.147580 25 C 4.566205 4.128953 7.413987 5.155739 4.760370 26 C 9.123563 9.107737 2.503404 10.489831 10.477926 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121415 3.772486 11.691091 11.500313 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993137 4.270643 11.837826 11.359535 31 C 11.873218 11.218163 5.694047 13.171560 12.572852 32 H 2.771975 3.860078 4.307505 4.003368 4.834077 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966040 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285215 5.520690 5.550461 38 H 3.973921 2.854278 4.934475 5.021096 4.166345 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307297 4.621231 7.160113 3.950648 5.121862 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447491 4.658549 8.147610 5.912384 5.173675 45 H 9.206791 9.460039 2.733649 10.582459 10.810950 46 H 7.468713 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894482 8.925785 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713149 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087875 7.663844 5.218619 8.240857 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261216 27 C 8.379151 3.777843 9.802796 1.404032 8.284849 28 C 10.111629 4.392845 12.196990 2.426376 10.191835 29 C 9.574004 4.954290 11.044420 2.426678 9.309574 30 C 10.387380 5.210117 12.189877 2.806850 10.221501 31 C 11.661012 6.609103 13.463824 4.230265 11.360633 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433255 5.189380 6.035043 4.135252 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949921 5.809744 4.299431 6.363401 6.446795 37 H 6.865392 4.714488 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064184 5.679999 3.226884 39 H 4.612225 7.203449 3.373450 7.386031 4.188985 40 H 4.580894 8.529223 2.162871 10.014058 5.866168 41 H 5.566474 9.384010 2.144896 9.807551 5.255283 42 H 1.081392 6.871799 4.810556 8.371954 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763709 8.848843 1.081007 45 H 8.994502 2.702872 11.293048 2.164293 9.476079 46 H 7.860296 4.051100 8.925171 2.148091 7.682235 47 H 10.907131 5.049339 13.172446 3.409734 11.037112 48 H 10.010305 5.899638 11.225780 3.410383 9.555905 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746235 5.232932 6.893496 6.470552 7.216640 34 H 6.978747 6.630211 8.243288 7.949885 8.682474 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284343 8.739059 7.523696 8.673370 37 H 6.527507 5.375435 7.590393 6.621019 7.638764 38 H 6.927908 5.493323 7.831219 6.589767 7.690648 39 H 8.742516 7.056204 9.650282 8.145990 9.392189 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164989 9.507455 12.113426 10.597357 11.862705 42 H 9.275034 8.864436 10.475329 10.112718 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868452 8.761783 10.700650 9.684690 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714887 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929661 2.487163 4.911739 4.842336 1.770642 38 H 8.877671 4.030776 2.560994 3.493459 3.464485 39 H 10.550662 4.310621 4.500695 4.652960 3.455204 40 H 14.000042 4.536777 6.138609 4.708167 6.439259 41 H 13.013253 5.809567 6.567533 6.204944 5.485712 42 H 12.184126 4.674071 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679566 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822406 6.886261 6.743326 46 H 4.593947 5.574520 4.861668 6.218390 3.671026 47 H 2.674325 8.946703 7.719853 9.030245 8.213130 48 H 2.673213 8.048687 7.041221 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804784 0.000000 39 H 3.116940 4.647604 2.381579 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718336 2.499416 4.300262 42 H 6.157944 6.977198 4.550683 5.269996 4.180367 43 H 6.856123 5.696426 6.559555 8.254944 9.368412 44 H 7.139459 8.291782 3.748841 4.557407 6.651519 45 H 8.034284 6.818255 7.356713 9.205900 11.167299 46 H 5.409358 4.673333 4.710946 6.088202 9.580725 47 H 9.744485 8.545448 8.813018 10.686976 13.296084 48 H 7.740087 6.971234 6.776927 8.169660 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035458 0.000000 43 H 10.423337 7.520677 0.000000 44 H 5.466321 4.165387 9.284467 0.000000 45 H 11.572419 9.170738 2.215659 10.156765 0.000000 46 H 8.519710 8.394410 4.799359 8.135877 4.297713 47 H 13.148643 11.230418 4.669997 11.550430 2.454574 48 H 10.575237 10.625102 6.335721 9.833299 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935828 0.0605729 0.0594234 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 3101.9883685844 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2909 1150. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000354 -0.000004197 -0.000002015 2 9 -0.000000243 -0.000003047 -0.000002142 3 9 0.000000235 0.000002006 -0.000002589 4 8 0.000000169 0.000001889 0.000000700 5 7 -0.000000375 -0.000001546 0.000003085 6 7 0.000000064 -0.000000249 -0.000001198 7 7 -0.000000135 0.000000143 0.000004467 8 7 -0.000000399 -0.000001668 0.000005119 9 7 0.000000217 0.000003322 0.000002594 10 6 -0.000000051 0.000000053 -0.000000294 11 6 0.000000002 -0.000000489 -0.000002425 12 6 -0.000000269 -0.000001845 0.000001292 13 6 0.000000014 0.000000546 -0.000000954 14 6 0.000000289 0.000001497 -0.000003872 15 6 -0.000000019 -0.000001393 -0.000001891 16 6 0.000000054 -0.000000960 -0.000001840 17 6 0.000000359 0.000002657 -0.000000549 18 6 -0.000000167 -0.000001541 -0.000000836 19 6 0.000000057 -0.000000561 -0.000002316 20 6 0.000000393 0.000003195 -0.000001232 21 6 -0.000000248 -0.000002720 0.000003487 22 6 -0.000000312 -0.000003739 -0.000001223 23 6 0.000000244 0.000001549 -0.000002023 24 6 -0.000000079 -0.000000538 -0.000000089 25 6 -0.000000172 0.000000112 0.000005484 26 6 -0.000000196 -0.000001772 0.000000358 27 6 0.000000142 0.000001728 0.000000167 28 6 -0.000000129 -0.000000795 0.000001034 29 6 0.000000224 0.000002725 0.000000892 30 6 0.000000106 0.000001480 0.000001286 31 6 0.000000261 0.000002511 0.000001975 32 1 -0.000000053 -0.000001765 -0.000003259 33 1 -0.000000283 -0.000002009 0.000001992 34 1 -0.000000353 -0.000003428 0.000000483 35 1 0.000000394 0.000002782 -0.000003030 36 1 0.000000388 0.000002140 -0.000004284 37 1 0.000000315 0.000001073 -0.000005375 38 1 0.000000135 0.000001940 0.000002177 39 1 0.000000378 0.000003903 0.000000013 40 1 -0.000000079 -0.000001824 -0.000003020 41 1 0.000000507 0.000004810 -0.000000973 42 1 -0.000000516 -0.000004059 0.000002597 43 1 -0.000000471 -0.000005067 -0.000001034 44 1 -0.000000141 0.000001265 0.000006812 45 1 -0.000000368 -0.000003535 0.000000131 46 1 0.000000278 0.000002704 -0.000000126 47 1 -0.000000221 -0.000001773 0.000001359 48 1 0.000000405 0.000004490 0.000001083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006812 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000019 Search for a local minimum. Step number 90 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 21 90 Trust test= 0.00D+00 RLast= 9.10D-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 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 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 ITU= 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00294 0.00416 0.00552 Eigenvalues --- 0.00732 0.00980 0.01361 0.01430 0.01528 Eigenvalues --- 0.01579 0.01806 0.01917 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02429 Eigenvalues --- 0.02467 0.02499 0.02866 0.03795 0.04017 Eigenvalues --- 0.04919 0.05010 0.05181 0.05487 0.05629 Eigenvalues --- 0.05679 0.05856 0.06562 0.06832 0.07096 Eigenvalues --- 0.07951 0.08133 0.08428 0.09289 0.12623 Eigenvalues --- 0.14344 0.14632 0.15520 0.15978 0.15999 Eigenvalues --- 0.16002 0.16007 0.16012 0.16023 0.16031 Eigenvalues --- 0.16057 0.16076 0.16168 0.16398 0.17329 Eigenvalues --- 0.17736 0.19384 0.19482 0.20370 0.21878 Eigenvalues --- 0.22472 0.22768 0.23281 0.23793 0.23950 Eigenvalues --- 0.24296 0.24364 0.24839 0.24966 0.24996 Eigenvalues --- 0.25111 0.25720 0.26005 0.26660 0.27050 Eigenvalues --- 0.27765 0.29251 0.29524 0.30528 0.31965 Eigenvalues --- 0.32566 0.32990 0.33820 0.34226 0.34467 Eigenvalues --- 0.34528 0.34575 0.34611 0.35050 0.35315 Eigenvalues --- 0.35376 0.35385 0.35428 0.35546 0.35599 Eigenvalues --- 0.35661 0.35892 0.35944 0.36225 0.36760 Eigenvalues --- 0.37287 0.41684 0.41921 0.42224 0.42731 Eigenvalues --- 0.43228 0.44100 0.44912 0.45455 0.46153 Eigenvalues --- 0.46653 0.46696 0.46949 0.47396 0.47565 Eigenvalues --- 0.47948 0.48420 0.48914 0.50648 0.51237 Eigenvalues --- 0.52412 0.53083 0.55132 0.55310 0.60080 Eigenvalues --- 0.62587 0.63580 1.22138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.37774341D-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= 1.32369632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000173 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 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-0.00239 D103 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.826858D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992499 -1.519584 4 8 0 -0.807966 0.396975 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029989 2.790302 -0.216732 8 7 0 -3.936928 3.410367 0.845887 9 7 0 8.793499 0.589427 -1.734732 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249885 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411121 -0.971223 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939266 -0.822876 0.435770 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123077 20 6 0 -4.766596 -0.363460 -2.154537 21 6 0 -3.398353 2.372217 1.469225 22 6 0 2.417463 -1.094122 2.365327 23 6 0 -5.661036 -0.795930 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173475 26 6 0 5.138160 -0.428332 1.262853 27 6 0 4.130930 -0.412516 -0.931876 28 6 0 6.369391 -0.129020 0.707638 29 6 0 5.357837 -0.113190 -1.499509 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754767 0.337878 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149851 1.197309 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751781 -2.572785 -1.400850 37 1 0 -0.343380 -3.382356 -0.695411 38 1 0 -1.066911 1.333379 -1.264873 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874756 41 1 0 -5.107012 -0.188738 -3.168407 42 1 0 -3.781568 1.871231 2.347614 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188793 4.403062 -0.906444 45 1 0 5.064399 -0.547707 2.339266 46 1 0 3.252312 -0.524461 -1.557673 47 1 0 7.243063 -0.017193 1.340813 48 1 0 5.449592 0.010669 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806094 4.560958 6.340225 2.860175 1.361090 8 N 6.986250 4.555407 5.835243 4.800086 2.196716 9 N 9.349465 12.932338 15.822716 9.618484 11.437864 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731331 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763888 3.429827 5.732157 4.209024 1.345715 22 C 1.710460 6.013590 10.140195 5.030988 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774632 25 C 6.932059 5.056357 6.174713 4.065195 2.089829 26 C 4.688126 8.733157 12.415589 6.487234 7.791363 27 C 4.985196 8.161009 11.110125 5.011766 7.058596 28 C 6.063033 10.023993 13.530393 7.444160 8.884436 29 C 6.297778 9.528035 12.337698 6.194306 8.246855 30 C 6.763945 10.390589 13.503634 7.325429 9.096809 31 C 8.182725 11.783208 14.765584 8.563174 10.367121 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170874 3.894380 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901495 2.519171 5.198592 36 H 4.846535 3.917977 5.432953 3.122846 5.125808 37 H 3.965151 4.653498 7.072333 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636792 2.990635 5.760680 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884881 6.059230 6.604785 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919264 7.888375 46 H 4.927606 7.578858 10.211584 4.179186 6.524341 47 H 6.756441 10.859643 14.509745 8.451435 9.721349 48 H 7.127399 10.037102 12.483144 6.418971 8.668491 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148814 13.292142 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680330 3.328749 4.134559 11.885782 1.529509 14 C 2.976474 5.407151 6.876436 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253063 12.993421 2.566595 17 C 5.484095 3.631048 4.467596 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024722 4.696082 14.280176 3.858789 20 C 6.819274 4.603295 4.892102 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979876 14.531088 4.325238 24 C 2.452588 6.937156 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340842 4.068920 26 C 3.742588 7.995695 9.862387 4.835582 6.806982 27 C 2.837169 6.980429 9.103032 4.836116 5.720666 28 C 4.878959 8.940162 10.898008 3.515343 7.934956 29 C 4.221679 8.040881 10.213177 3.514651 7.021093 30 C 5.078938 8.968042 11.067228 2.592875 8.036574 31 C 6.469144 10.141212 12.270720 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110525 2.718627 4.223437 9.653357 2.161684 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751560 5.345385 7.080451 9.271870 2.816165 36 H 4.023484 5.499294 6.754317 11.014263 2.759547 37 H 3.183876 6.416813 7.837746 10.016876 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242336 3.560175 4.832846 11.546662 2.715847 40 H 7.614629 5.835358 5.195039 15.125445 4.720079 41 H 7.550462 5.201455 5.516993 13.995898 4.713407 42 H 6.478838 3.238610 2.155982 13.283105 3.897698 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321436 2.102266 2.148445 12.601793 4.909997 45 H 4.100889 8.246561 9.945874 5.638858 7.038923 46 H 2.460554 6.378752 8.540792 5.654808 5.005806 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320128 10.552556 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805717 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042649 7.130992 5.283539 4.131420 28 C 7.355512 7.864163 9.434608 7.671556 5.972226 29 C 6.590226 7.322477 8.409751 6.556355 5.515669 30 C 7.549007 8.152076 9.487564 7.655857 6.312835 31 C 8.920468 9.489955 10.793055 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752560 8.532903 6.953678 4.842991 46 H 4.581351 5.543490 6.331371 4.472239 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833651 8.699382 6.854884 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401358 4.127915 6.923521 4.113616 4.742116 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128953 7.413986 5.155741 4.760372 26 C 9.123563 9.107738 2.503404 10.489831 10.477927 27 C 8.195542 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555849 4.933736 36 H 3.349694 2.966041 5.334029 4.133216 3.812909 37 H 4.556414 4.597008 4.285215 5.520690 5.550461 38 H 3.973922 2.854278 4.934474 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307300 4.621232 7.160112 3.950651 5.121864 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447493 4.658550 8.147610 5.912386 5.173677 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042702 47 H 11.247788 11.132234 4.647639 12.615165 12.512765 48 H 9.894482 8.925786 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240856 0.000000 26 C 8.986530 3.010135 11.079747 1.404559 9.261216 27 C 8.379148 3.777843 9.802797 1.404032 8.284846 28 C 10.111629 4.392845 12.196991 2.426376 10.191835 29 C 9.574002 4.954290 11.044420 2.426678 9.309571 30 C 10.387379 5.210117 12.189878 2.806850 10.221499 31 C 11.661010 6.609103 13.463825 4.230265 11.360631 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770195 3.893247 34 H 2.650192 4.433256 5.189380 6.035043 4.135253 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949922 5.809744 4.299432 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.679999 3.226883 39 H 4.612226 7.203450 3.373450 7.386033 4.188985 40 H 4.580897 8.529222 2.162871 10.014058 5.866170 41 H 5.566475 9.384011 2.144896 9.807552 5.255284 42 H 1.081392 6.871799 4.810558 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763711 8.848842 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476081 46 H 7.860292 4.051100 8.925171 2.148091 7.682230 47 H 10.907132 5.049339 13.172447 3.409734 11.037113 48 H 10.010301 5.899637 11.225780 3.410383 9.555901 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746236 5.232930 6.893497 6.470550 7.216639 34 H 6.978748 6.630210 8.243288 7.949883 8.682474 35 H 6.243822 4.595711 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739059 7.523697 8.673370 37 H 6.527506 5.375436 7.590392 6.621020 7.638764 38 H 6.927909 5.493321 7.831220 6.589765 7.690648 39 H 8.742518 7.056204 9.650284 8.145991 9.392191 40 H 11.160580 10.311507 12.408545 11.647650 12.640891 41 H 11.164991 9.507456 12.113428 10.597359 11.862706 42 H 9.275034 8.864433 10.475329 10.112716 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761779 10.700651 9.684686 10.623040 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542910 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487164 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310622 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013255 5.809567 6.567533 6.204943 5.485713 42 H 12.184125 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679564 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822408 6.886262 6.743325 46 H 4.593948 5.574520 4.861664 6.218388 3.671028 47 H 2.674326 8.946702 7.719854 9.030245 8.213130 48 H 2.673213 8.048687 7.041218 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269996 4.180370 43 H 6.856123 5.696425 6.559555 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557407 6.651522 45 H 8.034284 6.818253 7.356715 9.205902 11.167298 46 H 5.409359 4.673335 4.710943 6.088202 9.580725 47 H 9.744485 8.545447 8.813020 10.686978 13.296084 48 H 7.740088 6.971235 6.776924 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466321 4.165387 9.284467 0.000000 45 H 11.572421 9.170740 2.215658 10.156767 0.000000 46 H 8.519711 8.394407 4.799358 8.135872 4.297713 47 H 13.148645 11.230419 4.669997 11.550431 2.454574 48 H 10.575238 10.625099 6.335721 9.833294 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883011403 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3244 562. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1354 387. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 1 cycles NFock= 1 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 -0.000000340 -0.000004210 -0.000002042 2 9 -0.000000245 -0.000003036 -0.000002151 3 9 0.000000253 0.000002007 -0.000002584 4 8 0.000000155 0.000001857 0.000000684 5 7 -0.000000384 -0.000001646 0.000003236 6 7 0.000000054 -0.000000247 -0.000001239 7 7 -0.000000046 0.000000123 0.000004372 8 7 -0.000000291 -0.000001704 0.000005094 9 7 0.000000240 0.000003328 0.000002588 10 6 -0.000000022 0.000000040 -0.000000299 11 6 -0.000000024 -0.000000485 -0.000002416 12 6 -0.000000263 -0.000001856 0.000001284 13 6 0.000000051 0.000000564 -0.000000944 14 6 0.000000295 0.000001500 -0.000003871 15 6 -0.000000047 -0.000001397 -0.000001852 16 6 0.000000023 -0.000000969 -0.000001793 17 6 0.000000353 0.000002656 -0.000000572 18 6 -0.000000234 -0.000001574 -0.000000845 19 6 0.000000072 -0.000000558 -0.000002319 20 6 0.000000381 0.000003194 -0.000001230 21 6 -0.000000315 -0.000002610 0.000003370 22 6 -0.000000341 -0.000003732 -0.000001155 23 6 0.000000245 0.000001551 -0.000002024 24 6 -0.000000069 -0.000000535 -0.000000100 25 6 -0.000000384 0.000000184 0.000005605 26 6 -0.000000043 -0.000001747 0.000000383 27 6 0.000000221 0.000001759 0.000000057 28 6 -0.000000072 -0.000000757 0.000000750 29 6 0.000000468 0.000002763 0.000001026 30 6 0.000000180 0.000001494 0.000001265 31 6 -0.000000131 0.000002417 0.000002145 32 1 -0.000000043 -0.000001765 -0.000003262 33 1 -0.000000257 -0.000002010 0.000001992 34 1 -0.000000356 -0.000003423 0.000000484 35 1 0.000000397 0.000002782 -0.000003031 36 1 0.000000384 0.000002141 -0.000004285 37 1 0.000000314 0.000001075 -0.000005372 38 1 0.000000114 0.000001962 0.000002175 39 1 0.000000390 0.000003914 0.000000002 40 1 -0.000000081 -0.000001822 -0.000003029 41 1 0.000000513 0.000004810 -0.000000969 42 1 -0.000000491 -0.000004062 0.000002565 43 1 -0.000000466 -0.000005063 -0.000001021 44 1 -0.000000115 0.000001234 0.000006826 45 1 -0.000000381 -0.000003530 0.000000149 46 1 0.000000249 0.000002691 -0.000000128 47 1 -0.000000284 -0.000001780 0.000001350 48 1 0.000000375 0.000004474 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006826 RMS 0.000002061 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 0.000000037 Search for a local minimum. Step number 91 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 21 91 Trust test= 0.00D+00 RLast= 5.47D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00233 0.00297 0.00419 0.00551 Eigenvalues --- 0.00731 0.00981 0.01357 0.01431 0.01527 Eigenvalues --- 0.01579 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02153 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02429 Eigenvalues --- 0.02467 0.02498 0.02865 0.03802 0.04017 Eigenvalues --- 0.04918 0.05014 0.05176 0.05490 0.05628 Eigenvalues --- 0.05679 0.05856 0.06558 0.06835 0.07097 Eigenvalues --- 0.07963 0.08138 0.08423 0.09291 0.12630 Eigenvalues --- 0.14330 0.14658 0.15536 0.15978 0.15999 Eigenvalues --- 0.16002 0.16007 0.16013 0.16023 0.16028 Eigenvalues --- 0.16056 0.16088 0.16172 0.16398 0.17338 Eigenvalues --- 0.17727 0.19367 0.19481 0.20366 0.21875 Eigenvalues --- 0.22469 0.22757 0.23278 0.23792 0.23939 Eigenvalues --- 0.24302 0.24358 0.24850 0.24964 0.24999 Eigenvalues --- 0.25111 0.25719 0.26007 0.26651 0.27047 Eigenvalues --- 0.27769 0.29249 0.29516 0.30507 0.32022 Eigenvalues --- 0.32558 0.32979 0.33840 0.34214 0.34470 Eigenvalues --- 0.34527 0.34575 0.34608 0.35049 0.35317 Eigenvalues --- 0.35373 0.35383 0.35426 0.35546 0.35600 Eigenvalues --- 0.35662 0.35903 0.35943 0.36220 0.36767 Eigenvalues --- 0.37289 0.41676 0.41936 0.42222 0.42753 Eigenvalues --- 0.43252 0.44456 0.44876 0.45438 0.46004 Eigenvalues --- 0.46635 0.46704 0.46921 0.47420 0.47583 Eigenvalues --- 0.47963 0.48386 0.48918 0.50685 0.51277 Eigenvalues --- 0.52382 0.53082 0.55044 0.55322 0.60139 Eigenvalues --- 0.62572 0.63545 1.22142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.14671544D-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= 1.30625234D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000871 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89786 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 -0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 -0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 -0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 -0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 -0.00000 0.00000 0.00000 0.00000 1.92799 A58 2.10415 0.00000 0.00000 -0.00000 -0.00000 2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 -0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 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0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.016591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590298 2 9 0 -3.561219 -1.044534 1.720197 3 9 0 -6.948468 -0.992498 -1.519589 4 8 0 -0.807965 0.396979 -1.196142 5 7 0 -2.255499 1.996876 0.865950 6 7 0 1.600500 -1.023720 0.196344 7 7 0 -2.029992 2.790303 -0.216725 8 7 0 -3.936931 3.410363 0.845896 9 7 0 8.793500 0.589421 -1.734733 10 6 0 -1.523646 -0.146201 -0.106727 11 6 0 -0.842412 -1.501572 0.249883 12 6 0 -1.426839 0.829494 1.088579 13 6 0 -2.985993 -0.386916 -0.484877 14 6 0 -0.759859 -2.411118 -0.971226 15 6 0 0.517002 -1.309900 0.857776 16 6 0 -3.939267 -0.822875 0.435768 17 6 0 -3.439741 -0.164640 -1.786895 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033544 0.123074 20 6 0 -4.766594 -0.363458 -2.154539 21 6 0 -3.398356 2.372213 1.469231 22 6 0 2.417463 -1.094120 2.365325 23 6 0 -5.661035 -0.795929 -1.187261 24 6 0 3.997932 -0.576518 0.456187 25 6 0 -3.067700 3.617780 -0.173466 26 6 0 5.138157 -0.428317 1.262853 27 6 0 4.130933 -0.412532 -0.931879 28 6 0 6.369389 -0.129007 0.707638 29 6 0 5.357842 -0.113208 -1.499512 30 6 0 6.490292 0.031068 -0.682842 31 6 0 7.754768 0.337873 -1.259977 32 1 0 -1.481427 -1.970429 1.006729 33 1 0 -0.386718 1.149851 1.197312 34 1 0 -1.753141 0.369434 2.022097 35 1 0 -0.119315 -1.965821 -1.733878 36 1 0 -1.751781 -2.572782 -1.400853 37 1 0 -0.343380 -3.382354 -0.695416 38 1 0 -1.066912 1.333383 -1.264870 39 1 0 -2.718392 0.168889 -2.525223 40 1 0 -5.976047 -1.367665 0.874752 41 1 0 -5.107009 -0.188736 -3.168410 42 1 0 -3.781570 1.871224 2.347619 43 1 0 3.091539 -1.057681 3.209261 44 1 0 -3.188798 4.403064 -0.906433 45 1 0 5.064393 -0.547677 2.339268 46 1 0 3.252318 -0.524489 -1.557677 47 1 0 7.243058 -0.017168 1.340815 48 1 0 5.449599 0.010638 -2.573438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498562 4.261854 6.304050 0.000000 5 N 4.899374 3.418307 6.054017 2.984501 0.000000 6 N 2.573582 5.381998 8.719533 3.123797 4.943794 7 N 5.806091 4.560954 6.340225 2.860176 1.361090 8 N 6.986247 4.555401 5.835243 4.800086 2.196716 9 N 9.349465 12.932340 15.822716 9.618485 11.437869 10 C 3.769999 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503030 2.909725 6.372644 2.406248 1.448800 13 C 4.964205 2.371855 4.139876 2.421610 2.835634 14 C 3.988495 4.118121 6.372760 2.817501 5.004255 15 C 1.755828 4.176850 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312270 17 C 6.203068 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290645 9.970321 4.343082 5.731332 19 C 6.531899 2.340440 2.347469 4.869726 4.339876 20 C 7.366535 4.114653 2.357844 4.143372 4.582591 21 C 5.763885 3.429821 5.732157 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030986 5.799910 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174412 6.774634 25 C 6.932056 5.056352 6.174712 4.065197 2.089829 26 C 4.688127 8.733157 12.415587 6.487229 7.791357 27 C 4.985196 8.161013 11.110126 5.011773 7.058608 28 C 6.063033 10.023993 13.530391 7.444156 8.884432 29 C 6.297778 9.528039 12.337699 6.194312 8.246867 30 C 6.763945 10.390591 13.503633 7.325430 9.096813 31 C 8.182724 11.783210 14.765583 8.563175 10.367125 32 H 2.792926 2.385759 6.101407 3.303152 4.044566 33 H 3.170871 3.894379 7.418071 2.544187 2.078363 34 H 3.159269 2.315080 6.433492 3.354278 2.058545 35 H 4.442131 4.962469 6.901493 2.519172 5.198592 36 H 4.846536 3.917979 5.432951 3.122847 5.125808 37 H 3.965153 4.653501 7.072331 3.840563 5.918630 38 H 5.098155 4.559241 6.329874 0.973975 2.528509 39 H 6.396866 4.495147 4.500408 2.338420 3.880189 40 H 6.952789 2.578873 2.611364 5.840517 5.016243 41 H 8.319083 5.198109 2.599157 4.765992 5.402229 42 H 5.636788 2.990628 5.760680 4.855303 2.130734 43 H 2.444027 6.817380 11.098109 6.060507 6.588796 44 H 7.884878 6.059225 6.604784 4.669155 3.130835 45 H 4.405428 8.662061 12.625272 6.919256 7.888361 46 H 4.927606 7.578864 10.211588 4.179200 6.524361 47 H 6.756441 10.859642 14.509742 8.451429 9.721340 48 H 7.127399 10.037107 12.483147 6.418981 8.668509 6 7 8 9 10 6 N 0.000000 7 N 5.281843 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148821 13.292149 0.000000 10 C 3.259169 2.981869 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835956 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605850 1.545998 13 C 4.680331 3.328748 4.134558 11.885782 1.529509 14 C 2.976473 5.407152 6.876435 10.042552 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138374 4.253059 12.993422 2.566595 17 C 5.484094 3.631049 4.467598 12.256570 2.548474 18 C 1.377935 6.116901 7.904879 6.863497 4.428013 19 C 6.872886 5.024720 4.696079 14.280176 3.858789 20 C 6.819273 4.603295 4.892104 13.600014 3.841542 21 C 6.175853 2.211259 1.325280 12.731264 3.512917 22 C 2.318807 6.444811 7.935828 7.765220 4.747835 23 C 7.395684 5.194947 4.979875 14.531087 4.325238 24 C 2.452589 6.937159 8.888710 5.399723 5.566855 25 C 6.593358 1.327941 1.355612 12.340850 4.068920 26 C 3.742588 7.995688 9.862380 4.835581 6.806979 27 C 2.837170 6.980444 9.103046 4.836115 5.720671 28 C 4.878959 8.940158 10.898004 3.515342 7.934954 29 C 4.221680 8.040896 10.213192 3.514650 7.021098 30 C 5.078938 8.968048 11.067234 2.592875 8.036575 31 C 6.469144 10.141218 12.270726 1.169459 9.362333 32 H 3.324343 4.945941 5.916780 10.938125 2.137609 33 H 3.110528 2.718627 4.223437 9.653361 2.161683 34 H 4.064622 3.309015 3.924238 11.197937 2.202371 35 H 2.751559 5.345387 7.080451 9.271869 2.816165 36 H 4.023483 5.499295 6.754316 11.014261 2.759547 37 H 3.183874 6.416814 7.837746 10.016873 3.494605 38 H 3.847878 2.036848 4.123856 9.899594 1.933668 39 H 5.242335 3.560178 4.832850 11.546661 2.715847 40 H 7.614630 5.835355 5.195034 15.125446 4.720079 41 H 7.550460 5.201457 5.516996 13.995896 4.713406 42 H 6.478839 3.238610 2.155982 13.283110 3.897696 43 H 3.361847 7.264602 8.657269 7.724531 5.755563 44 H 7.321439 2.102266 2.148444 12.601802 4.909997 45 H 4.100890 8.246545 9.945858 5.638857 7.038916 46 H 2.460554 6.378777 8.540815 5.654807 5.005816 47 H 5.844778 9.813118 11.704063 3.497258 8.886346 48 H 4.853571 8.320151 10.552579 3.495725 7.398338 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077138 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463752 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805717 2.441078 4.652640 6.155175 21 C 4.798527 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484309 6.149888 4.791914 2.435368 23 C 5.077641 5.074433 2.795798 5.164981 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686675 8.310119 6.611294 4.721901 27 C 5.226541 6.042658 7.130996 5.283536 4.131420 28 C 7.355512 7.864160 9.434605 7.671558 5.972226 29 C 6.590227 7.322485 8.409755 6.556351 5.515669 30 C 7.549008 8.152078 9.487564 7.655856 6.312835 31 C 8.920467 9.489958 10.793055 8.952050 7.719150 32 H 1.095894 2.801650 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733282 1.090680 2.894289 4.204529 3.054399 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692710 3.768527 3.741838 39 H 3.743121 3.894108 2.131559 3.592658 4.909101 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718602 3.426271 5.353906 7.006902 42 H 4.941143 2.866207 3.708796 6.203541 5.551297 43 H 4.942765 5.336146 7.143736 5.843076 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752549 8.532898 6.953683 4.842992 46 H 4.581351 5.543505 6.331378 4.472232 3.732725 47 H 8.292673 8.714790 10.397276 8.667366 6.866172 48 H 7.060264 7.833664 8.699387 6.854878 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401355 4.127916 6.923522 4.113614 4.742118 22 C 6.648667 7.239593 1.376698 8.009933 8.519021 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287157 9.147580 25 C 4.566203 4.128955 7.413987 5.155738 4.760373 26 C 9.123561 9.107734 2.503405 10.489830 10.477923 27 C 8.195546 7.622835 2.482200 9.482274 8.981275 28 C 10.335558 10.121413 3.772486 11.691090 11.500311 29 C 9.522876 8.802425 3.759234 10.792270 10.148689 30 C 10.524078 9.993137 4.270643 11.837827 11.359535 31 C 11.873219 11.218163 5.694047 13.171560 12.572852 32 H 2.771976 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952488 4.199795 4.724655 4.237561 5.202146 35 H 4.539353 3.777868 4.083897 5.555849 4.933733 36 H 3.349694 2.966039 5.334029 4.133216 3.812906 37 H 4.556415 4.597006 4.285214 5.520690 5.550459 38 H 3.973920 2.854278 4.934475 5.021095 4.166345 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307296 4.621233 7.160112 3.950648 5.121865 43 H 7.561721 8.271440 2.221415 8.914804 9.539526 44 H 5.447490 4.658552 8.147611 5.912383 5.173678 45 H 9.206788 9.460034 2.733649 10.582456 10.810946 46 H 7.468718 6.705645 2.674490 8.703325 8.042706 47 H 11.247785 11.132229 4.647639 12.615162 12.512760 48 H 9.894487 8.925790 4.628870 11.104680 10.231619 21 22 23 24 25 21 C 0.000000 22 C 6.829509 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026603 2.531918 9.800240 0.000000 25 C 2.087875 7.663842 5.218620 8.240859 0.000000 26 C 8.986524 3.010136 11.079745 1.404559 9.261209 27 C 8.379160 3.777843 9.802799 1.404032 8.284861 28 C 10.111625 4.392846 12.196989 2.426376 10.191830 29 C 9.574014 4.954290 11.044422 2.426678 9.309587 30 C 10.387383 5.210117 12.189877 2.806850 10.221505 31 C 11.661015 6.609103 13.463824 4.230265 11.360638 32 H 4.769387 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776651 6.106608 4.770197 3.893247 34 H 2.650192 4.433253 5.189382 6.035043 4.135253 35 H 6.311145 4.898834 5.690175 4.866033 6.504188 36 H 5.949921 5.809745 4.299430 6.363401 6.446796 37 H 6.865392 4.714488 5.933714 5.295837 7.529689 38 H 3.740335 5.586766 5.064184 5.680000 3.226885 39 H 4.612228 7.203448 3.373450 7.386031 4.188988 40 H 4.580893 8.529223 2.162871 10.014059 5.866166 41 H 5.566477 9.384009 2.144896 9.807550 5.255286 42 H 1.081392 6.871797 4.810557 8.371954 3.148959 43 H 7.543912 1.080710 9.798238 2.938109 8.440320 44 H 3.132419 8.506091 5.763709 8.848845 1.081007 45 H 8.994489 2.702873 11.293044 2.164293 9.476065 46 H 7.860312 4.051100 8.925175 2.148091 7.682256 47 H 10.907122 5.049339 13.172443 3.409733 11.037102 48 H 10.010320 5.899637 11.225784 3.410383 9.555925 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714615 3.715230 2.451277 2.450736 1.423415 32 H 6.801662 6.138716 8.069424 7.517055 8.391004 33 H 5.746230 5.232941 6.893493 6.470560 7.216642 34 H 6.978742 6.630216 8.243284 7.949889 8.682475 35 H 6.243824 4.595707 7.172041 5.786740 6.984208 36 H 7.691899 6.284341 8.739060 7.523694 8.673370 37 H 6.527511 5.375429 7.590395 6.621013 7.638761 38 H 6.927904 5.493332 7.831216 6.589775 7.690651 39 H 8.742513 7.056207 9.650279 8.145993 9.392189 40 H 11.160579 10.311510 12.408545 11.647653 12.640892 41 H 11.164987 9.507457 12.113424 10.597360 11.862705 42 H 9.275028 8.864444 10.475325 10.112726 10.866509 43 H 2.893657 4.318054 4.226683 5.310433 5.280660 44 H 9.868445 8.761796 10.700646 9.684704 10.623046 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873861 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542913 3.312228 0.000000 34 H 10.058495 2.565103 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943149 2.496472 4.740449 4.513671 1.773203 37 H 8.929659 2.487164 4.911738 4.842335 1.770642 38 H 8.877674 4.030776 2.560993 3.493459 3.464485 39 H 10.550662 4.310621 4.500695 4.652961 3.455201 40 H 14.000043 4.536777 6.138609 4.708168 6.439258 41 H 13.013252 5.809566 6.567533 6.204945 5.485709 42 H 12.184129 4.674070 3.656310 2.544772 6.692805 43 H 6.608128 5.157158 4.584693 5.188153 5.963969 44 H 11.679572 6.869986 4.781295 5.187250 7.118222 45 H 4.580052 6.829908 5.822395 6.886251 6.743329 46 H 4.593947 5.574519 4.861683 6.218400 3.671021 47 H 2.674325 8.946703 7.719846 9.030238 8.213132 48 H 2.673213 8.048686 7.041232 8.551440 5.968589 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116939 4.647602 2.381580 0.000000 40 H 4.947233 6.184767 5.997770 4.953095 0.000000 41 H 4.479452 6.245563 4.718336 2.499416 4.300262 42 H 6.157944 6.977198 4.550683 5.269998 4.180366 43 H 6.856123 5.696426 6.559553 8.254943 9.368412 44 H 7.139460 8.291783 3.748842 4.557411 6.651517 45 H 8.034288 6.818262 7.356704 9.205894 11.167296 46 H 5.409353 4.673320 4.710962 6.088209 9.580729 47 H 9.744488 8.545452 8.813012 10.686971 13.296082 48 H 7.740083 6.971224 6.776940 8.169666 12.013955 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423337 7.520674 0.000000 44 H 5.466324 4.165387 9.284465 0.000000 45 H 11.572415 9.170726 2.215659 10.156750 0.000000 46 H 8.519715 8.394424 4.799359 8.135900 4.297713 47 H 13.148639 11.230410 4.669997 11.550419 2.454574 48 H 10.575241 10.625114 6.335720 9.833321 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935828 0.0605729 0.0594234 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 3101.9883586244 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1332 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1350 250. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.22D-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 -0.000000374 -0.000004191 -0.000002089 2 9 -0.000000216 -0.000003069 -0.000002067 3 9 0.000000343 0.000002020 -0.000002554 4 8 0.000000163 0.000001868 0.000000698 5 7 -0.000000203 -0.000001502 0.000002921 6 7 0.000000009 -0.000000261 -0.000001173 7 7 -0.000000206 0.000000258 0.000004394 8 7 -0.000000424 -0.000001588 0.000005068 9 7 0.000000260 0.000003332 0.000002571 10 6 0.000000071 0.000000049 -0.000000305 11 6 0.000000082 -0.000000493 -0.000002383 12 6 -0.000000252 -0.000001875 0.000001305 13 6 0.000000117 0.000000582 -0.000000965 14 6 0.000000302 0.000001495 -0.000003867 15 6 -0.000000097 -0.000001394 -0.000001872 16 6 -0.000000080 -0.000001004 -0.000001767 17 6 0.000000252 0.000002672 -0.000000702 18 6 -0.000000056 -0.000001520 -0.000000834 19 6 0.000000006 -0.000000554 -0.000002392 20 6 0.000000339 0.000003167 -0.000001156 21 6 -0.000000421 -0.000002717 0.000003596 22 6 -0.000000288 -0.000003731 -0.000001232 23 6 0.000000234 0.000001561 -0.000002076 24 6 -0.000000014 -0.000000531 -0.000000074 25 6 -0.000000051 -0.000000036 0.000005533 26 6 -0.000000304 -0.000001788 0.000000297 27 6 0.000000119 0.000001716 0.000000263 28 6 -0.000000171 -0.000000831 0.000001221 29 6 0.000000077 0.000002713 0.000000805 30 6 0.000000089 0.000001475 0.000001281 31 6 0.000000355 0.000002538 0.000001938 32 1 -0.000000062 -0.000001767 -0.000003264 33 1 -0.000000297 -0.000002006 0.000001988 34 1 -0.000000370 -0.000003445 0.000000516 35 1 0.000000394 0.000002784 -0.000003031 36 1 0.000000370 0.000002138 -0.000004294 37 1 0.000000307 0.000001084 -0.000005377 38 1 0.000000126 0.000001954 0.000002189 39 1 0.000000393 0.000003903 0.000000022 40 1 -0.000000068 -0.000001823 -0.000003022 41 1 0.000000527 0.000004808 -0.000000949 42 1 -0.000000548 -0.000004088 0.000002673 43 1 -0.000000468 -0.000005066 -0.000001042 44 1 -0.000000141 0.000001256 0.000006820 45 1 -0.000000358 -0.000003536 0.000000103 46 1 0.000000294 0.000002709 -0.000000128 47 1 -0.000000188 -0.000001766 0.000001353 48 1 0.000000427 0.000004497 0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006820 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000031 Search for a local minimum. Step number 92 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 21 92 DE= -3.64D-12 DEPred=-1.02D-12 R= 3.58D+00 Trust test= 3.58D+00 RLast= 2.72D-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 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 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00236 0.00291 0.00415 0.00552 Eigenvalues --- 0.00730 0.00979 0.01361 0.01429 0.01528 Eigenvalues --- 0.01580 0.01806 0.01917 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02430 Eigenvalues --- 0.02467 0.02504 0.02868 0.03805 0.04018 Eigenvalues --- 0.04917 0.05007 0.05184 0.05487 0.05629 Eigenvalues --- 0.05679 0.05857 0.06562 0.06834 0.07094 Eigenvalues --- 0.07962 0.08133 0.08441 0.09290 0.12620 Eigenvalues --- 0.14343 0.14625 0.15548 0.15978 0.15999 Eigenvalues --- 0.16002 0.16007 0.16014 0.16024 0.16027 Eigenvalues --- 0.16056 0.16090 0.16175 0.16397 0.17336 Eigenvalues --- 0.17742 0.19366 0.19503 0.20347 0.21872 Eigenvalues --- 0.22468 0.22751 0.23276 0.23795 0.23940 Eigenvalues --- 0.24302 0.24360 0.24860 0.24964 0.25001 Eigenvalues --- 0.25110 0.25722 0.25999 0.26651 0.27063 Eigenvalues --- 0.27767 0.29239 0.29538 0.30537 0.32000 Eigenvalues --- 0.32498 0.32962 0.33851 0.34208 0.34468 Eigenvalues --- 0.34527 0.34574 0.34611 0.35048 0.35319 Eigenvalues --- 0.35374 0.35384 0.35427 0.35547 0.35601 Eigenvalues --- 0.35662 0.35906 0.35946 0.36211 0.36762 Eigenvalues --- 0.37263 0.41686 0.41936 0.42218 0.42738 Eigenvalues --- 0.43213 0.44307 0.44959 0.45434 0.46161 Eigenvalues --- 0.46648 0.46725 0.46919 0.47406 0.47576 Eigenvalues --- 0.47961 0.48410 0.48888 0.50651 0.51142 Eigenvalues --- 0.52406 0.53082 0.55076 0.55318 0.60137 Eigenvalues --- 0.62578 0.63524 1.22133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.51989671D-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= 1.33451556D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001026 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 3.31803 -0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.213871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044537 1.720198 3 9 0 -6.948470 -0.992501 -1.519584 4 8 0 -0.807966 0.396975 -1.196144 5 7 0 -2.255497 1.996878 0.865944 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029989 2.790302 -0.216734 8 7 0 -3.936927 3.410368 0.845886 9 7 0 8.793499 0.589427 -1.734732 10 6 0 -1.523647 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411121 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939266 -0.822878 0.435770 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033546 0.123077 20 6 0 -4.766597 -0.363461 -2.154536 21 6 0 -3.398353 2.372219 1.469224 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795932 -1.187257 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067695 3.617781 -0.173477 26 6 0 5.138161 -0.428335 1.262852 27 6 0 4.130929 -0.412513 -0.931875 28 6 0 6.369392 -0.129023 0.707638 29 6 0 5.357837 -0.113187 -1.499509 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754767 0.337877 -1.259976 32 1 0 -1.481427 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753143 0.369438 2.022095 35 1 0 -0.119315 -1.965825 -1.733875 36 1 0 -1.751780 -2.572785 -1.400849 37 1 0 -0.343380 -3.382356 -0.695410 38 1 0 -1.066911 1.333379 -1.264873 39 1 0 -2.718395 0.168887 -2.525223 40 1 0 -5.976046 -1.367668 0.874756 41 1 0 -5.107013 -0.188739 -3.168407 42 1 0 -3.781569 1.871233 2.347614 43 1 0 3.091540 -1.057681 3.209262 44 1 0 -3.188792 4.403063 -0.906446 45 1 0 5.064400 -0.547712 2.339266 46 1 0 3.252310 -0.524456 -1.557672 47 1 0 7.243065 -0.017199 1.340813 48 1 0 5.449591 0.010674 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899378 3.418313 6.054017 2.984501 0.000000 6 N 2.573582 5.381995 8.719534 3.123797 4.943792 7 N 5.806094 4.560960 6.340226 2.860174 1.361090 8 N 6.986251 4.555410 5.835246 4.800086 2.196716 9 N 9.349465 12.932338 15.822717 9.618484 11.437864 10 C 3.770001 2.880339 5.669311 1.412115 2.464649 11 C 2.837430 3.124516 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817500 5.004255 15 C 1.755828 4.176847 7.841292 2.981200 4.315275 16 C 5.209456 1.357133 3.592699 3.735804 3.312273 17 C 6.203070 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970322 4.343083 5.731332 19 C 6.531898 2.340440 2.347468 4.869726 4.339879 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763889 3.429830 5.732159 4.209024 1.345714 22 C 1.710461 6.013590 10.140196 5.030988 5.799913 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932059 5.056360 6.174715 4.065195 2.089829 26 C 4.688126 8.733157 12.415590 6.487235 7.791365 27 C 4.985196 8.161008 11.110125 5.011766 7.058595 28 C 6.063033 10.023993 13.530394 7.444161 8.884438 29 C 6.297778 9.528035 12.337698 6.194305 8.246854 30 C 6.763945 10.390589 13.503634 7.325430 9.096810 31 C 8.182724 11.783208 14.765584 8.563174 10.367121 32 H 2.792925 2.385756 6.101407 3.303152 4.044567 33 H 3.170874 3.894380 7.418070 2.544188 2.078363 34 H 3.159274 2.315080 6.433489 3.354278 2.058545 35 H 4.442130 4.962467 6.901495 2.519171 5.198592 36 H 4.846535 3.917976 5.432953 3.122846 5.125808 37 H 3.965151 4.653497 7.072333 3.840562 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016247 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636793 2.990639 5.760682 4.855304 2.130734 43 H 2.444027 6.817379 11.098109 6.060510 6.588799 44 H 7.884881 6.059233 6.604788 4.669153 3.130835 45 H 4.405428 8.662064 12.625276 6.919266 7.888378 46 H 4.927606 7.578857 10.211584 4.179184 6.524338 47 H 6.756441 10.859643 14.509746 8.451437 9.721352 48 H 7.127399 10.037101 12.483144 6.418969 8.668489 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148814 13.292142 0.000000 10 C 3.259168 2.981869 4.402340 10.470675 0.000000 11 C 2.489785 4.477528 5.835958 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134560 11.885782 1.529509 14 C 2.976474 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945036 6.489880 8.878566 2.539430 16 C 5.548573 4.138377 4.253066 12.993421 2.566595 17 C 5.484095 3.631047 4.467597 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024724 4.696086 14.280176 3.858789 20 C 6.819274 4.603295 4.892103 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512919 22 C 2.318807 6.444813 7.935830 7.765220 4.747837 23 C 7.395684 5.194949 4.979878 14.531088 4.325238 24 C 2.452588 6.937156 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340841 4.068920 26 C 3.742588 7.995697 9.862389 4.835581 6.806984 27 C 2.837169 6.980427 9.103030 4.836116 5.720666 28 C 4.878959 8.940164 10.898010 3.515343 7.934957 29 C 4.221679 8.040879 10.213176 3.514650 7.021093 30 C 5.078938 8.968042 11.067228 2.592875 8.036575 31 C 6.469144 10.141212 12.270719 1.169459 9.362332 32 H 3.324343 4.945941 5.916783 10.938125 2.137609 33 H 3.110526 2.718628 4.223437 9.653358 2.161684 34 H 4.064623 3.309015 3.924237 11.197937 2.202371 35 H 2.751560 5.345385 7.080451 9.271869 2.816164 36 H 4.023484 5.499294 6.754318 11.014262 2.759547 37 H 3.183876 6.416813 7.837747 10.016875 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242337 3.560174 4.832846 11.546662 2.715847 40 H 7.614629 5.835360 5.195043 15.125445 4.720079 41 H 7.550462 5.201455 5.516994 13.995899 4.713407 42 H 6.478839 3.238610 2.155982 13.283105 3.897699 43 H 3.361847 7.264604 8.657272 7.724531 5.755565 44 H 7.321436 2.102266 2.148445 12.601792 4.909997 45 H 4.100889 8.246565 9.945877 5.638858 7.038924 46 H 2.460553 6.378748 8.540789 5.654808 5.005805 47 H 5.844778 9.813131 11.704075 3.497258 8.886351 48 H 4.853571 8.320125 10.552553 3.495725 7.398330 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822404 4.502622 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896516 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798529 2.532145 3.406081 5.983124 5.409424 22 C 3.907416 4.484312 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017619 6.504626 6.180256 26 C 6.159967 6.686683 8.310123 6.611291 4.721901 27 C 5.226541 6.042648 7.130992 5.283540 4.131420 28 C 7.355512 7.864165 9.434609 7.671556 5.972226 29 C 6.590226 7.322477 8.409751 6.556355 5.515669 30 C 7.549007 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054401 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222086 2.433551 2.692712 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592662 4.909103 40 H 5.173257 5.056533 3.427956 5.630722 6.493327 41 H 5.620949 5.718600 3.426271 5.353909 7.006904 42 H 4.941146 2.866207 3.708799 6.203544 5.551299 43 H 4.942765 5.336149 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812771 7.234432 7.034438 45 H 6.337649 6.752563 8.532905 6.953677 4.842991 46 H 4.581351 5.543488 6.331370 4.472240 3.732724 47 H 8.292673 8.714800 10.397281 8.667362 6.866172 48 H 7.060263 7.833650 8.699381 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125542 2.427335 0.000000 21 C 3.401361 4.127915 6.923522 4.113619 4.742117 22 C 6.648667 7.239595 1.376698 8.009933 8.519023 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779465 1.463898 9.287156 9.147581 25 C 4.566209 4.128954 7.413986 5.155744 4.760373 26 C 9.123563 9.107739 2.503404 10.489832 10.477928 27 C 8.195542 7.622832 2.482200 9.482271 8.981274 28 C 10.335559 10.121417 3.772486 11.691092 11.500315 29 C 9.522872 8.802423 3.759234 10.792267 10.148687 30 C 10.524077 9.993138 4.270643 11.837827 11.359537 31 C 11.873218 11.218164 5.694047 13.171560 12.572854 32 H 2.771974 3.860079 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199792 4.724657 4.237559 5.202143 35 H 4.539352 3.777871 4.083896 5.555849 4.933736 36 H 3.349693 2.966041 5.334029 4.133216 3.812909 37 H 4.556413 4.597008 4.285214 5.520690 5.550462 38 H 3.973922 2.854279 4.934475 5.021098 4.166347 39 H 3.352850 1.084765 6.559269 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307303 4.621233 7.160113 3.950654 5.121865 43 H 7.561721 8.271442 2.221414 8.914804 9.539528 44 H 5.447495 4.658551 8.147610 5.912389 5.173678 45 H 9.206792 9.460041 2.733648 10.582460 10.810953 46 H 7.468711 6.705639 2.674490 8.703319 8.042701 47 H 11.247789 11.132235 4.647639 12.615166 12.512767 48 H 9.894481 8.925785 4.628870 11.104676 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713153 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218623 8.240856 0.000000 26 C 8.986532 3.010135 11.079748 1.404559 9.261218 27 C 8.379147 3.777843 9.802796 1.404032 8.284843 28 C 10.111631 4.392845 12.196992 2.426376 10.191836 29 C 9.574000 4.954289 11.044420 2.426678 9.309569 30 C 10.387379 5.210117 12.189878 2.806850 10.221499 31 C 11.661010 6.609103 13.463825 4.230265 11.360631 32 H 4.769390 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433257 5.189379 6.035044 4.135253 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949924 5.809744 4.299431 6.363401 6.446796 37 H 6.865394 4.714487 5.933715 5.295837 7.529689 38 H 3.740334 5.586768 5.064186 5.679999 3.226883 39 H 4.612225 7.203451 3.373450 7.386033 4.188984 40 H 4.580900 8.529222 2.162871 10.014058 5.866173 41 H 5.566475 9.384011 2.144896 9.807553 5.255284 42 H 1.081392 6.871800 4.810560 8.371954 3.148959 43 H 7.543915 1.080710 9.798239 2.938109 8.440322 44 H 3.132419 8.506093 5.763713 8.848842 1.081007 45 H 8.994507 2.702872 11.293049 2.164293 9.476085 46 H 7.860290 4.051100 8.925170 2.148091 7.682226 47 H 10.907134 5.049339 13.172448 3.409733 11.037116 48 H 10.010299 5.899637 11.225780 3.410383 9.555897 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746238 5.232929 6.893499 6.470549 7.216640 34 H 6.978750 6.630210 8.243290 7.949884 8.682475 35 H 6.243821 4.595711 7.172039 5.786743 6.984208 36 H 7.691896 6.284344 8.739058 7.523697 8.673370 37 H 6.527505 5.375437 7.590390 6.621020 7.638763 38 H 6.927910 5.493320 7.831221 6.589764 7.690648 39 H 8.742520 7.056204 9.650286 8.145991 9.392191 40 H 11.160580 10.311507 12.408546 11.647650 12.640891 41 H 11.164992 9.507456 12.113429 10.597359 11.862707 42 H 9.275036 8.864433 10.475331 10.112715 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868455 8.761777 10.700652 9.684684 10.623039 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312227 0.000000 34 H 10.058495 2.565105 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714887 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487164 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310622 4.500695 4.652959 3.455205 40 H 14.000042 4.536775 6.138609 4.708166 6.439258 41 H 13.013255 5.809567 6.567533 6.204942 5.485713 42 H 12.184125 4.674075 3.656310 2.544772 6.692808 43 H 6.608128 5.157158 4.584695 5.188158 5.963969 44 H 11.679563 6.869987 4.781296 5.187250 7.118220 45 H 4.580052 6.829907 5.822412 6.886266 6.743324 46 H 4.593947 5.574521 4.861662 6.218387 3.671029 47 H 2.674326 8.946702 7.719857 9.030248 8.213129 48 H 2.673213 8.048687 7.041216 8.551430 5.968595 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116942 4.647606 2.381580 0.000000 40 H 4.947232 6.184765 5.997772 4.953095 0.000000 41 H 4.479456 6.245567 4.718338 2.499416 4.300262 42 H 6.157948 6.977202 4.550683 5.269997 4.180374 43 H 6.856123 5.696425 6.559555 8.254946 9.368411 44 H 7.139460 8.291782 3.748841 4.557407 6.651525 45 H 8.034283 6.818251 7.356717 9.205903 11.167299 46 H 5.409360 4.673337 4.710940 6.088202 9.580724 47 H 9.744484 8.545445 8.813022 10.686979 13.296084 48 H 7.740088 6.971236 6.776922 8.169660 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423339 7.520678 0.000000 44 H 5.466322 4.165387 9.284468 0.000000 45 H 11.572422 9.170743 2.215658 10.156771 0.000000 46 H 8.519710 8.394405 4.799358 8.135867 4.297713 47 H 13.148646 11.230421 4.669996 11.550434 2.454574 48 H 10.575237 10.625097 6.335720 9.833289 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935826 0.0605729 0.0594233 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 3101.9881962505 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2755 1871. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2211 1054. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 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 -0.000000372 -0.000004220 -0.000002083 2 9 -0.000000196 -0.000003064 -0.000001982 3 9 0.000000417 0.000002030 -0.000002535 4 8 0.000000087 0.000001906 0.000000719 5 7 0.000000107 -0.000001372 0.000002478 6 7 0.000000008 -0.000000265 -0.000001172 7 7 -0.000000497 0.000000189 0.000004687 8 7 -0.000000702 -0.000001295 0.000005039 9 7 0.000000394 0.000003367 0.000002519 10 6 0.000000127 0.000000088 -0.000000292 11 6 0.000000111 -0.000000475 -0.000002355 12 6 -0.000000274 -0.000001864 0.000001370 13 6 0.000000237 0.000000610 -0.000000971 14 6 0.000000316 0.000001494 -0.000003860 15 6 -0.000000121 -0.000001411 -0.000001863 16 6 -0.000000157 -0.000001006 -0.000001774 17 6 0.000000166 0.000002675 -0.000000801 18 6 0.000000017 -0.000001533 -0.000000863 19 6 -0.000000045 -0.000000558 -0.000002439 20 6 0.000000344 0.000003153 -0.000001090 21 6 -0.000000389 -0.000002878 0.000003709 22 6 -0.000000309 -0.000003706 -0.000001274 23 6 0.000000218 0.000001569 -0.000002117 24 6 -0.000000007 -0.000000517 -0.000000091 25 6 0.000000295 -0.000000239 0.000005440 26 6 -0.000000366 -0.000001817 0.000000218 27 6 0.000000139 0.000001730 0.000000398 28 6 -0.000000161 -0.000000835 0.000001200 29 6 0.000000092 0.000002732 0.000000774 30 6 0.000000229 0.000001502 0.000001260 31 6 0.000000004 0.000002450 0.000002081 32 1 -0.000000070 -0.000001765 -0.000003265 33 1 -0.000000313 -0.000002033 0.000001989 34 1 -0.000000371 -0.000003451 0.000000521 35 1 0.000000395 0.000002781 -0.000003036 36 1 0.000000357 0.000002138 -0.000004296 37 1 0.000000306 0.000001083 -0.000005377 38 1 0.000000122 0.000001921 0.000002173 39 1 0.000000412 0.000003912 0.000000030 40 1 -0.000000057 -0.000001820 -0.000003017 41 1 0.000000546 0.000004808 -0.000000933 42 1 -0.000000583 -0.000004147 0.000002712 43 1 -0.000000501 -0.000005065 -0.000001032 44 1 -0.000000188 0.000001275 0.000006850 45 1 -0.000000322 -0.000003504 0.000000084 46 1 0.000000320 0.000002698 -0.000000150 47 1 -0.000000204 -0.000001758 0.000001333 48 1 0.000000441 0.000004486 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006850 RMS 0.000002064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000056 Search for a local minimum. Step number 93 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 21 93 DE= 1.50D-11 DEPred=-1.21D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 3.26D-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 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 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00292 0.00415 0.00552 Eigenvalues --- 0.00730 0.00978 0.01363 0.01432 0.01528 Eigenvalues --- 0.01580 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02129 0.02153 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02430 Eigenvalues --- 0.02467 0.02500 0.02864 0.03807 0.04019 Eigenvalues --- 0.04918 0.05002 0.05183 0.05486 0.05628 Eigenvalues --- 0.05679 0.05859 0.06554 0.06837 0.07096 Eigenvalues --- 0.07971 0.08136 0.08426 0.09298 0.12618 Eigenvalues --- 0.14318 0.14540 0.15549 0.15974 0.15998 Eigenvalues --- 0.16003 0.16007 0.16014 0.16026 0.16027 Eigenvalues --- 0.16057 0.16090 0.16166 0.16399 0.17340 Eigenvalues --- 0.17759 0.19463 0.19483 0.20435 0.21862 Eigenvalues --- 0.22483 0.22739 0.23273 0.23815 0.23943 Eigenvalues --- 0.24294 0.24359 0.24845 0.24964 0.25001 Eigenvalues --- 0.25119 0.25733 0.25990 0.26691 0.27077 Eigenvalues --- 0.27776 0.29247 0.29530 0.30521 0.31917 Eigenvalues --- 0.32559 0.33007 0.33844 0.34217 0.34461 Eigenvalues --- 0.34527 0.34575 0.34610 0.35053 0.35318 Eigenvalues --- 0.35376 0.35395 0.35427 0.35547 0.35610 Eigenvalues --- 0.35662 0.35890 0.35952 0.36230 0.36757 Eigenvalues --- 0.37177 0.41783 0.41898 0.42233 0.42744 Eigenvalues --- 0.43154 0.44117 0.44895 0.45446 0.46202 Eigenvalues --- 0.46656 0.46738 0.46918 0.47391 0.47574 Eigenvalues --- 0.47961 0.48536 0.48881 0.50606 0.51442 Eigenvalues --- 0.52641 0.53164 0.55299 0.55320 0.60035 Eigenvalues --- 0.62565 0.63536 1.22198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.71586935D-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= 1.32442398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000250 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 -0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 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-0.00000 -0.00000 3.13966 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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 0.000003 0.000004 YES Predicted change in Energy=-1.066711D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457131 2.590300 2 9 0 -3.561218 -1.044536 1.720198 3 9 0 -6.948468 -0.992500 -1.519587 4 8 0 -0.807965 0.396976 -1.196143 5 7 0 -2.255498 1.996878 0.865946 6 7 0 1.600500 -1.023720 0.196346 7 7 0 -2.029989 2.790302 -0.216731 8 7 0 -3.936929 3.410367 0.845888 9 7 0 8.793498 0.589427 -1.734734 10 6 0 -1.523646 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249886 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411120 -0.971222 15 6 0 0.517002 -1.309899 0.857778 16 6 0 -3.939267 -0.822877 0.435769 17 6 0 -3.439741 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123075 20 6 0 -4.766595 -0.363460 -2.154538 21 6 0 -3.398355 2.372217 1.469225 22 6 0 2.417464 -1.094121 2.365327 23 6 0 -5.661035 -0.795931 -1.187260 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173474 26 6 0 5.138160 -0.428331 1.262852 27 6 0 4.130930 -0.412517 -0.931876 28 6 0 6.369391 -0.129020 0.707637 29 6 0 5.357837 -0.113191 -1.499510 30 6 0 6.490291 0.031071 -0.682842 31 6 0 7.754766 0.337877 -1.259977 32 1 0 -1.481427 -1.970428 1.006733 33 1 0 -0.386719 1.149851 1.197312 34 1 0 -1.753144 0.369437 2.022096 35 1 0 -0.119316 -1.965825 -1.733875 36 1 0 -1.751781 -2.572785 -1.400849 37 1 0 -0.343380 -3.382356 -0.695410 38 1 0 -1.066911 1.333380 -1.264871 39 1 0 -2.718392 0.168888 -2.525223 40 1 0 -5.976047 -1.367667 0.874753 41 1 0 -5.107010 -0.188738 -3.168409 42 1 0 -3.781571 1.871230 2.347615 43 1 0 3.091540 -1.057680 3.209262 44 1 0 -3.188792 4.403063 -0.906443 45 1 0 5.064399 -0.547705 2.339265 46 1 0 3.252311 -0.524463 -1.557673 47 1 0 7.243063 -0.017192 1.340812 48 1 0 5.449591 0.010667 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498563 4.261855 6.304050 0.000000 5 N 4.899377 3.418312 6.054017 2.984500 0.000000 6 N 2.573581 5.381997 8.719533 3.123796 4.943793 7 N 5.806093 4.560958 6.340225 2.860174 1.361089 8 N 6.986251 4.555408 5.835245 4.800086 2.196717 9 N 9.349465 12.932340 15.822714 9.618483 11.437865 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209458 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617827 3.614965 2.755113 3.621072 18 C 2.543162 6.290646 9.970321 4.343082 5.731333 19 C 6.531900 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357843 4.143372 4.582589 21 C 5.763889 3.429827 5.732157 4.209024 1.345715 22 C 1.710461 6.013592 10.140196 5.030987 5.799912 23 C 7.480103 3.595045 1.344085 4.997539 4.859333 24 C 3.975739 7.678380 11.131056 5.174412 6.774633 25 C 6.932059 5.056358 6.174714 4.065195 2.089829 26 C 4.688126 8.733158 12.415588 6.487233 7.791363 27 C 4.985195 8.161010 11.110123 5.011766 7.058597 28 C 6.063033 10.023994 13.530392 7.444159 8.884437 29 C 6.297778 9.528036 12.337696 6.194305 8.246856 30 C 6.763945 10.390591 13.503633 7.325429 9.096810 31 C 8.182724 11.783209 14.765582 8.563173 10.367122 32 H 2.792925 2.385757 6.101408 3.303152 4.044567 33 H 3.170873 3.894379 7.418070 2.544188 2.078363 34 H 3.159274 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901493 2.519171 5.198591 36 H 4.846535 3.917976 5.432951 3.122847 5.125807 37 H 3.965152 4.653498 7.072331 3.840563 5.918630 38 H 5.098156 4.559243 6.329875 0.973975 2.528507 39 H 6.396867 4.495148 4.500408 2.338420 3.880186 40 H 6.952790 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599156 4.765992 5.402227 42 H 5.636794 2.990636 5.760681 4.855303 2.130735 43 H 2.444027 6.817381 11.098109 6.060508 6.588799 44 H 7.884880 6.059231 6.604786 4.669153 3.130834 45 H 4.405428 8.662065 12.625275 6.919262 7.888375 46 H 4.927606 7.578859 10.211583 4.179187 6.524343 47 H 6.756441 10.859644 14.509744 8.451434 9.721350 48 H 7.127399 10.037103 12.483142 6.418971 8.668493 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148815 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545998 13 C 4.680330 3.328749 4.134560 11.885781 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945036 6.489881 8.878566 2.539430 16 C 5.548574 4.138376 4.253064 12.993421 2.566596 17 C 5.484094 3.631047 4.467597 12.256569 2.548475 18 C 1.377935 6.116900 7.904880 6.863498 4.428013 19 C 6.872886 5.024722 4.696084 14.280176 3.858790 20 C 6.819273 4.603294 4.892103 13.600013 3.841542 21 C 6.175852 2.211259 1.325280 12.731259 3.512918 22 C 2.318806 6.444812 7.935831 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531086 4.325238 24 C 2.452588 6.937156 8.888708 5.399724 5.566855 25 C 6.593355 1.327940 1.355612 12.340842 4.068920 26 C 3.742588 7.995694 9.862388 4.835581 6.806982 27 C 2.837169 6.980430 9.103034 4.836116 5.720666 28 C 4.878958 8.940162 10.898009 3.515343 7.934956 29 C 4.221679 8.040882 10.213179 3.514651 7.021093 30 C 5.078938 8.968043 11.067229 2.592875 8.036574 31 C 6.469144 10.141213 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110527 2.718628 4.223437 9.653360 2.161683 34 H 4.064624 3.309015 3.924237 11.197938 2.202371 35 H 2.751560 5.345385 7.080451 9.271869 2.816164 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837747 10.016876 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242335 3.560175 4.832846 11.546659 2.715847 40 H 7.614630 5.835358 5.195040 15.125445 4.720079 41 H 7.550460 5.201455 5.516994 13.995895 4.713406 42 H 6.478840 3.238611 2.155983 13.283107 3.897698 43 H 3.361847 7.264603 8.657272 7.724531 5.755564 44 H 7.321436 2.102266 2.148444 12.601792 4.909997 45 H 4.100889 8.246560 9.945874 5.638858 7.038922 46 H 2.460553 6.378754 8.540794 5.654808 5.005807 47 H 5.844778 9.813127 11.704073 3.497258 8.886350 48 H 4.853571 8.320129 10.552558 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545356 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899793 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822404 4.502623 17 C 3.561176 3.648071 1.396619 3.590787 4.895071 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456039 4.380444 2.452246 4.842985 5.841967 20 C 4.740861 4.805716 2.441078 4.652641 6.155176 21 C 4.798528 2.532144 3.406080 5.983123 5.409424 22 C 3.907416 4.484312 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639587 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504625 6.180256 26 C 6.159967 6.686682 8.310122 6.611291 4.721901 27 C 5.226541 6.042651 7.130992 5.283539 4.131419 28 C 7.355511 7.864164 9.434607 7.671556 5.972226 29 C 6.590226 7.322479 8.409750 6.556354 5.515669 30 C 7.549007 8.152077 9.487563 7.655857 6.312835 31 C 8.920467 9.489957 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894287 4.204529 3.054402 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630722 6.493328 41 H 5.620949 5.718601 3.426271 5.353907 7.006903 42 H 4.941145 2.866207 3.708798 6.203543 5.551300 43 H 4.942765 5.336149 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234431 7.034438 45 H 6.337649 6.752560 8.532903 6.953678 4.842991 46 H 4.581351 5.543492 6.331370 4.472239 3.732724 47 H 8.292673 8.714799 10.397279 8.667363 6.866172 48 H 7.060263 7.833653 8.699381 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127915 6.923523 4.113617 4.742117 22 C 6.648668 7.239594 1.376697 8.009934 8.519022 23 C 2.366313 2.385840 8.640817 1.387369 1.386608 24 C 7.941048 7.779463 1.463897 9.287156 9.147580 25 C 4.566207 4.128954 7.413986 5.155742 4.760372 26 C 9.123563 9.107737 2.503404 10.489832 10.477925 27 C 8.195543 7.622831 2.482199 9.482271 8.981272 28 C 10.335559 10.121415 3.772486 11.691091 11.500313 29 C 9.522873 8.802421 3.759234 10.792267 10.148685 30 C 10.524077 9.993136 4.270643 11.837826 11.359534 31 C 11.873218 11.218162 5.694047 13.171559 12.572851 32 H 2.771975 3.860079 4.307505 4.003368 4.834077 33 H 4.134271 4.467027 3.698079 5.457753 5.719119 34 H 2.952486 4.199793 4.724659 4.237559 5.202143 35 H 4.539352 3.777869 4.083896 5.555848 4.933734 36 H 3.349692 2.966040 5.334029 4.133215 3.812907 37 H 4.556413 4.597007 4.285214 5.520689 5.550460 38 H 3.973921 2.854278 4.934474 5.021097 4.166346 39 H 3.352851 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307300 4.621232 7.160114 3.950651 5.121864 43 H 7.561722 8.271441 2.221414 8.914805 9.539527 44 H 5.447494 4.658551 8.147610 5.912387 5.173678 45 H 9.206792 9.460039 2.733648 10.582460 10.810950 46 H 7.468712 6.705638 2.674490 8.703320 8.042700 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894482 8.925784 4.628870 11.104676 10.231613 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026602 2.531917 9.800240 0.000000 25 C 2.087876 7.663843 5.218622 8.240856 0.000000 26 C 8.986531 3.010135 11.079747 1.404559 9.261216 27 C 8.379150 3.777843 9.802795 1.404032 8.284846 28 C 10.111630 4.392845 12.196990 2.426376 10.191834 29 C 9.574003 4.954289 11.044418 2.426678 9.309572 30 C 10.387380 5.210116 12.189877 2.806850 10.221499 31 C 11.661011 6.609103 13.463823 4.230265 11.360631 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650191 4.433258 5.189379 6.035046 4.135252 35 H 6.311145 4.898834 5.690175 4.866033 6.504186 36 H 5.949922 5.809744 4.299430 6.363401 6.446795 37 H 6.865393 4.714487 5.933714 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.679999 3.226883 39 H 4.612226 7.203449 3.373450 7.386031 4.188985 40 H 4.580898 8.529224 2.162871 10.014059 5.866171 41 H 5.566475 9.384010 2.144896 9.807550 5.255284 42 H 1.081393 6.871801 4.810558 8.371955 3.148959 43 H 7.543915 1.080710 9.798239 2.938109 8.440321 44 H 3.132419 8.506093 5.763712 8.848842 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476080 46 H 7.860295 4.051100 8.925169 2.148091 7.682231 47 H 10.907133 5.049338 13.172446 3.409733 11.037112 48 H 10.010303 5.899637 11.225778 3.410383 9.555902 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517055 8.391004 33 H 5.746237 5.232933 6.893498 6.470553 7.216641 34 H 6.978750 6.630213 8.243291 7.949886 8.682477 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527506 5.375435 7.590391 6.621019 7.638763 38 H 6.927908 5.493322 7.831219 6.589765 7.690648 39 H 8.742516 7.056202 9.650282 8.145989 9.392188 40 H 11.160581 10.311508 12.408546 11.647650 12.640892 41 H 11.164989 9.507454 12.113426 10.597356 11.862704 42 H 9.275036 8.864436 10.475331 10.112718 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868452 8.761780 10.700650 9.684687 10.623039 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312227 0.000000 34 H 10.058497 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286117 4.714887 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929661 2.487164 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560994 3.493459 3.464485 39 H 10.550661 4.310622 4.500695 4.652959 3.455203 40 H 14.000042 4.536777 6.138609 4.708166 6.439257 41 H 13.013252 5.809567 6.567533 6.204943 5.485710 42 H 12.184127 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584694 5.188158 5.963969 44 H 11.679563 6.869987 4.781296 5.187250 7.118220 45 H 4.580052 6.829907 5.822408 6.886264 6.743325 46 H 4.593947 5.574520 4.861668 6.218391 3.671027 47 H 2.674326 8.946702 7.719855 9.030248 8.213129 48 H 2.673213 8.048687 7.041221 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116941 4.647604 2.381579 0.000000 40 H 4.947231 6.184765 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718336 2.499416 4.300262 42 H 6.157945 6.977200 4.550683 5.269996 4.180371 43 H 6.856123 5.696425 6.559554 8.254944 9.368412 44 H 7.139460 8.291782 3.748840 4.557407 6.651523 45 H 8.034284 6.818253 7.356714 9.205900 11.167299 46 H 5.409358 4.673333 4.710944 6.088201 9.580725 47 H 9.744485 8.545446 8.813019 10.686976 13.296085 48 H 7.740087 6.971234 6.776925 8.169658 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423337 7.520678 0.000000 44 H 5.466322 4.165387 9.284466 0.000000 45 H 11.572419 9.170741 2.215658 10.156766 0.000000 46 H 8.519708 8.394410 4.799358 8.135873 4.297713 47 H 13.148643 11.230421 4.669997 11.550429 2.454574 48 H 10.575235 10.625101 6.335720 9.833294 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935826 0.0605729 0.0594234 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 3101.9882901228 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3423 3128. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2587 183. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000310 -0.000004189 -0.000002057 2 9 -0.000000249 -0.000003037 -0.000002176 3 9 0.000000258 0.000002008 -0.000002584 4 8 0.000000214 0.000001805 0.000000702 5 7 -0.000000413 -0.000001785 0.000003460 6 7 0.000000013 -0.000000258 -0.000001297 7 7 0.000000084 0.000000251 0.000004171 8 7 -0.000000005 -0.000001954 0.000005084 9 7 0.000000091 0.000003289 0.000002649 10 6 -0.000000020 0.000000000 -0.000000335 11 6 0.000000006 -0.000000493 -0.000002429 12 6 -0.000000224 -0.000001978 0.000001265 13 6 -0.000000011 0.000000557 -0.000000878 14 6 0.000000280 0.000001492 -0.000003879 15 6 -0.000000049 -0.000001389 -0.000001819 16 6 -0.000000001 -0.000000980 -0.000001829 17 6 0.000000349 0.000002659 -0.000000582 18 6 -0.000000231 -0.000001557 -0.000000772 19 6 0.000000142 -0.000000546 -0.000002289 20 6 0.000000381 0.000003198 -0.000001242 21 6 -0.000000578 -0.000002344 0.000003350 22 6 -0.000000353 -0.000003749 -0.000001137 23 6 0.000000179 0.000001536 -0.000002015 24 6 -0.000000075 -0.000000533 -0.000000105 25 6 -0.000000650 0.000000292 0.000005698 26 6 -0.000000101 -0.000001750 0.000000394 27 6 0.000000185 0.000001736 0.000000068 28 6 -0.000000100 -0.000000775 0.000001028 29 6 0.000000243 0.000002718 0.000000884 30 6 -0.000000038 0.000001442 0.000001347 31 6 0.000000476 0.000002569 0.000001885 32 1 -0.000000049 -0.000001750 -0.000003269 33 1 -0.000000223 -0.000001968 0.000001993 34 1 -0.000000368 -0.000003407 0.000000475 35 1 0.000000397 0.000002785 -0.000003032 36 1 0.000000392 0.000002142 -0.000004281 37 1 0.000000314 0.000001076 -0.000005372 38 1 0.000000099 0.000002010 0.000002190 39 1 0.000000405 0.000003912 0.000000004 40 1 -0.000000079 -0.000001823 -0.000003028 41 1 0.000000506 0.000004814 -0.000000991 42 1 -0.000000420 -0.000004039 0.000002490 43 1 -0.000000466 -0.000005068 -0.000001028 44 1 -0.000000084 0.000001197 0.000006835 45 1 -0.000000367 -0.000003543 0.000000153 46 1 0.000000257 0.000002706 -0.000000137 47 1 -0.000000222 -0.000001778 0.000001339 48 1 0.000000417 0.000004497 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006835 RMS 0.000002063 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 0.000000047 Search for a local minimum. Step number 94 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 21 94 DE= 2.77D-11 DEPred=-1.07D-12 R=-2.60D+01 Trust test=-2.60D+01 RLast= 7.66D-06 DXMaxT set to 5.00D-02 ITU= -1 -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 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 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00235 0.00293 0.00415 0.00553 Eigenvalues --- 0.00730 0.00980 0.01360 0.01431 0.01528 Eigenvalues --- 0.01580 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02429 Eigenvalues --- 0.02467 0.02498 0.02867 0.03808 0.04018 Eigenvalues --- 0.04920 0.05009 0.05181 0.05487 0.05628 Eigenvalues --- 0.05679 0.05859 0.06562 0.06836 0.07097 Eigenvalues --- 0.07950 0.08140 0.08420 0.09294 0.12616 Eigenvalues --- 0.14310 0.14639 0.15530 0.15969 0.15999 Eigenvalues --- 0.16003 0.16008 0.16012 0.16025 0.16029 Eigenvalues --- 0.16056 0.16081 0.16168 0.16401 0.17333 Eigenvalues --- 0.17743 0.19424 0.19487 0.20401 0.21874 Eigenvalues --- 0.22479 0.22754 0.23278 0.23790 0.23935 Eigenvalues --- 0.24294 0.24364 0.24831 0.24966 0.24997 Eigenvalues --- 0.25117 0.25724 0.26010 0.26682 0.27078 Eigenvalues --- 0.27784 0.29260 0.29529 0.30523 0.31957 Eigenvalues --- 0.32514 0.32983 0.33838 0.34220 0.34467 Eigenvalues --- 0.34527 0.34576 0.34604 0.35052 0.35315 Eigenvalues --- 0.35376 0.35398 0.35429 0.35547 0.35610 Eigenvalues --- 0.35661 0.35886 0.35947 0.36186 0.36766 Eigenvalues --- 0.37269 0.41764 0.41889 0.42242 0.42719 Eigenvalues --- 0.43199 0.44074 0.44968 0.45453 0.46297 Eigenvalues --- 0.46675 0.46787 0.46948 0.47392 0.47586 Eigenvalues --- 0.47957 0.48541 0.48922 0.50652 0.51789 Eigenvalues --- 0.52702 0.53148 0.55274 0.55314 0.59933 Eigenvalues --- 0.62584 0.63535 1.22305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.14076888D-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= 1.32395281D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000202 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 -0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89786 -0.00000 0.00000 0.00000 0.00000 1.89786 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 -0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 -0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.191714D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457133 2.590299 2 9 0 -3.561217 -1.044536 1.720199 3 9 0 -6.948470 -0.992498 -1.519583 4 8 0 -0.807966 0.396975 -1.196145 5 7 0 -2.255496 1.996878 0.865944 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029988 2.790302 -0.216733 8 7 0 -3.936927 3.410366 0.845886 9 7 0 8.793498 0.589429 -1.734731 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249884 12 6 0 -1.426838 0.829495 1.088576 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411121 -0.971224 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939266 -0.822876 0.435771 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033544 0.123077 20 6 0 -4.766597 -0.363460 -2.154536 21 6 0 -3.398353 2.372217 1.469224 22 6 0 2.417463 -1.094122 2.365327 23 6 0 -5.661037 -0.795930 -1.187257 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067695 3.617780 -0.173476 26 6 0 5.138160 -0.428333 1.262853 27 6 0 4.130929 -0.412515 -0.931875 28 6 0 6.369391 -0.129021 0.707638 29 6 0 5.357837 -0.113189 -1.499509 30 6 0 6.490291 0.031072 -0.682841 31 6 0 7.754766 0.337879 -1.259975 32 1 0 -1.481428 -1.970429 1.006731 33 1 0 -0.386717 1.149850 1.197309 34 1 0 -1.753141 0.369437 2.022094 35 1 0 -0.119315 -1.965826 -1.733876 36 1 0 -1.751781 -2.572785 -1.400850 37 1 0 -0.343381 -3.382357 -0.695411 38 1 0 -1.066911 1.333379 -1.264873 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367665 0.874756 41 1 0 -5.107013 -0.188738 -3.168406 42 1 0 -3.781568 1.871231 2.347613 43 1 0 3.091539 -1.057682 3.209262 44 1 0 -3.188792 4.403062 -0.906445 45 1 0 5.064399 -0.547708 2.339266 46 1 0 3.252311 -0.524460 -1.557673 47 1 0 7.243063 -0.017194 1.340813 48 1 0 5.449592 0.010671 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899377 3.418312 6.054016 2.984501 0.000000 6 N 2.573582 5.381995 8.719534 3.123797 4.943791 7 N 5.806094 4.560959 6.340225 2.860175 1.361090 8 N 6.986251 4.555407 5.835242 4.800085 2.196717 9 N 9.349465 12.932338 15.822717 9.618484 11.437863 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372762 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621071 18 C 2.543161 6.290643 9.970322 4.343083 5.731331 19 C 6.531898 2.340440 2.347468 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143373 4.582589 21 C 5.763888 3.429827 5.732155 4.209023 1.345715 22 C 1.710460 6.013589 10.140195 5.030988 5.799912 23 C 7.480102 3.595045 1.344085 4.997539 4.859333 24 C 3.975739 7.678378 11.131057 5.174413 6.774631 25 C 6.932059 5.056358 6.174713 4.065195 2.089829 26 C 4.688126 8.733156 12.415589 6.487234 7.791362 27 C 4.985196 8.161008 11.110125 5.011766 7.058595 28 C 6.063033 10.023992 13.530394 7.444160 8.884435 29 C 6.297778 9.528035 12.337698 6.194306 8.246853 30 C 6.763945 10.390589 13.503634 7.325429 9.096808 31 C 8.182725 11.783208 14.765584 8.563174 10.367119 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170874 3.894380 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433489 3.354278 2.058545 35 H 4.442130 4.962469 6.901497 2.519171 5.198592 36 H 4.846535 3.917978 5.432954 3.122846 5.125808 37 H 3.965151 4.653498 7.072333 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528507 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952787 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765992 5.402226 42 H 5.636792 2.990635 5.760678 4.855303 2.130734 43 H 2.444027 6.817378 11.098109 6.060509 6.588798 44 H 7.884881 6.059231 6.604785 4.669153 3.130835 45 H 4.405428 8.662062 12.625276 6.919264 7.888375 46 H 4.927606 7.578858 10.211585 4.179186 6.524339 47 H 6.756441 10.859642 14.509746 8.451435 9.721348 48 H 7.127399 10.037101 12.483144 6.418970 8.668489 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148813 13.292141 0.000000 10 C 3.259168 2.981870 4.402339 10.470674 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659952 2.431540 3.608372 10.605846 1.545998 13 C 4.680331 3.328749 4.134558 11.885782 1.529509 14 C 2.976474 5.407151 6.876435 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138377 4.253063 12.993421 2.566595 17 C 5.484095 3.631048 4.467595 12.256571 2.548475 18 C 1.377935 6.116900 7.904878 6.863498 4.428013 19 C 6.872886 5.024723 4.696082 14.280176 3.858790 20 C 6.819275 4.603294 4.892100 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731257 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395685 5.194948 4.979874 14.531088 4.325238 24 C 2.452588 6.937155 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340840 4.068920 26 C 3.742588 7.995694 9.862387 4.835582 6.806982 27 C 2.837169 6.980428 9.103031 4.836116 5.720666 28 C 4.878959 8.940161 10.898008 3.515343 7.934956 29 C 4.221679 8.040879 10.213176 3.514651 7.021093 30 C 5.078938 8.968041 11.067227 2.592875 8.036574 31 C 6.469144 10.141211 12.270718 1.169459 9.362332 32 H 3.324343 4.945942 5.916782 10.938126 2.137609 33 H 3.110525 2.718628 4.223437 9.653356 2.161684 34 H 4.064622 3.309015 3.924237 11.197935 2.202371 35 H 2.751560 5.345386 7.080450 9.271870 2.816165 36 H 4.023484 5.499294 6.754316 11.014263 2.759547 37 H 3.183876 6.416813 7.837746 10.016877 3.494605 38 H 3.847876 2.036846 4.123855 9.899590 1.933668 39 H 5.242337 3.560175 4.832845 11.546662 2.715847 40 H 7.614629 5.835359 5.195038 15.125445 4.720079 41 H 7.550462 5.201455 5.516991 13.995899 4.713407 42 H 6.478838 3.238610 2.155983 13.283104 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321436 2.102266 2.148444 12.601791 4.909997 45 H 4.100889 8.246561 9.945874 5.638858 7.038923 46 H 2.460554 6.378750 8.540791 5.654808 5.005805 47 H 5.844778 9.813127 11.704073 3.497258 8.886350 48 H 4.853571 8.320126 10.552555 3.495725 7.398330 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164983 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686680 8.310122 6.611292 4.721901 27 C 5.226541 6.042648 7.130992 5.283540 4.131420 28 C 7.355512 7.864163 9.434608 7.671557 5.972226 29 C 6.590226 7.322476 8.409751 6.556355 5.515669 30 C 7.549008 8.152075 9.487564 7.655858 6.312835 31 C 8.920468 9.489955 10.793054 8.952052 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718600 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337649 6.752560 8.532904 6.953678 4.842991 46 H 4.581351 5.543488 6.331370 4.472240 3.732724 47 H 8.292673 8.714797 10.397280 8.667363 6.866172 48 H 7.060263 7.833650 8.699381 6.854884 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125542 2.427335 0.000000 21 C 3.401358 4.127914 6.923521 4.113615 4.742115 22 C 6.648667 7.239595 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128953 7.413986 5.155741 4.760371 26 C 9.123563 9.107739 2.503404 10.489831 10.477927 27 C 8.195542 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522872 8.802423 3.759234 10.792268 10.148688 30 C 10.524076 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698077 5.457753 5.719119 34 H 2.952487 4.199792 4.724656 4.237559 5.202143 35 H 4.539353 3.777872 4.083896 5.555850 4.933737 36 H 3.349694 2.966041 5.334029 4.133217 3.812909 37 H 4.556414 4.597008 4.285215 5.520690 5.550462 38 H 3.973922 2.854278 4.934474 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307298 4.621230 7.160112 3.950649 5.121862 43 H 7.561720 8.271441 2.221414 8.914803 9.539527 44 H 5.447493 4.658550 8.147609 5.912386 5.173676 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042702 47 H 11.247788 11.132235 4.647639 12.615165 12.512766 48 H 9.894482 8.925786 4.628871 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713150 8.830171 0.000000 24 C 8.026600 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218620 8.240856 0.000000 26 C 8.986530 3.010135 11.079747 1.404559 9.261216 27 C 8.379147 3.777843 9.802797 1.404032 8.284844 28 C 10.111628 4.392845 12.196991 2.426376 10.191834 29 C 9.574000 4.954290 11.044420 2.426678 9.309569 30 C 10.387378 5.210117 12.189878 2.806850 10.221498 31 C 11.661009 6.609104 13.463825 4.230265 11.360630 32 H 4.769389 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776652 6.106608 4.770195 3.893247 34 H 2.650191 4.433255 5.189379 6.035043 4.135252 35 H 6.311145 4.898834 5.690178 4.866033 6.504187 36 H 5.949922 5.809744 4.299432 6.363401 6.446795 37 H 6.865393 4.714487 5.933716 5.295839 7.529689 38 H 3.740333 5.586767 5.064185 5.679999 3.226883 39 H 4.612224 7.203450 3.373450 7.386033 4.188984 40 H 4.580896 8.529221 2.162871 10.014058 5.866170 41 H 5.566473 9.384011 2.144896 9.807552 5.255283 42 H 1.081392 6.871799 4.810556 8.371952 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848841 1.081007 45 H 8.994504 2.702872 11.293048 2.164293 9.476081 46 H 7.860291 4.051100 8.925171 2.148091 7.682228 47 H 10.907131 5.049339 13.172447 3.409734 11.037112 48 H 10.010300 5.899637 11.225781 3.410383 9.555899 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746235 5.232929 6.893496 6.470548 7.216638 34 H 6.978747 6.630209 8.243288 7.949883 8.682473 35 H 6.243822 4.595711 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739059 7.523697 8.673371 37 H 6.527507 5.375437 7.590392 6.621021 7.638764 38 H 6.927909 5.493321 7.831219 6.589764 7.690647 39 H 8.742519 7.056204 9.650285 8.145991 9.392191 40 H 11.160579 10.311507 12.408545 11.647650 12.640891 41 H 11.164991 9.507457 12.113429 10.597359 11.862707 42 H 9.275033 8.864432 10.475328 10.112715 10.866505 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868452 8.761778 10.700650 9.684685 10.623038 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542909 3.312228 0.000000 34 H 10.058493 2.565105 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560993 3.493458 3.464484 39 H 10.550664 4.310622 4.500695 4.652959 3.455205 40 H 14.000042 4.536776 6.138609 4.708166 6.439259 41 H 13.013255 5.809567 6.567533 6.204943 5.485714 42 H 12.184124 4.674073 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679562 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822408 6.886262 6.743325 46 H 4.593948 5.574521 4.861663 6.218387 3.671028 47 H 2.674326 8.946702 7.719853 9.030245 8.213129 48 H 2.673213 8.048687 7.041216 8.551430 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997772 4.953095 0.000000 41 H 4.479455 6.245567 4.718337 2.499416 4.300262 42 H 6.157945 6.977200 4.550682 5.269995 4.180369 43 H 6.856123 5.696425 6.559555 8.254945 9.368410 44 H 7.139459 8.291782 3.748841 4.557406 6.651522 45 H 8.034284 6.818254 7.356715 9.205902 11.167298 46 H 5.409359 4.673336 4.710942 6.088203 9.580725 47 H 9.744485 8.545447 8.813020 10.686978 13.296084 48 H 7.740088 6.971236 6.776923 8.169661 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035457 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466321 4.165387 9.284467 0.000000 45 H 11.572421 9.170740 2.215658 10.156767 0.000000 46 H 8.519711 8.394406 4.799358 8.135870 4.297713 47 H 13.148646 11.230418 4.669997 11.550430 2.454574 48 H 10.575238 10.625097 6.335721 9.833292 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594234 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 3101.9883293789 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3298 554. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 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 -0.000000339 -0.000004205 -0.000002056 2 9 -0.000000234 -0.000003049 -0.000002109 3 9 0.000000288 0.000002014 -0.000002577 4 8 0.000000184 0.000001846 0.000000666 5 7 -0.000000384 -0.000001647 0.000003262 6 7 0.000000056 -0.000000235 -0.000001231 7 7 0.000000000 0.000000212 0.000004225 8 7 -0.000000229 -0.000001767 0.000005106 9 7 0.000000172 0.000003310 0.000002617 10 6 -0.000000004 0.000000039 -0.000000291 11 6 0.000000019 -0.000000500 -0.000002414 12 6 -0.000000202 -0.000001922 0.000001283 13 6 0.000000097 0.000000575 -0.000000928 14 6 0.000000296 0.000001509 -0.000003859 15 6 -0.000000075 -0.000001394 -0.000001844 16 6 -0.000000021 -0.000000983 -0.000001783 17 6 0.000000309 0.000002665 -0.000000642 18 6 -0.000000125 -0.000001561 -0.000000824 19 6 0.000000018 -0.000000553 -0.000002381 20 6 0.000000359 0.000003183 -0.000001203 21 6 -0.000000469 -0.000002490 0.000003387 22 6 -0.000000349 -0.000003728 -0.000001210 23 6 0.000000256 0.000001547 -0.000002010 24 6 -0.000000065 -0.000000537 -0.000000100 25 6 -0.000000382 0.000000115 0.000005670 26 6 -0.000000194 -0.000001772 0.000000337 27 6 0.000000158 0.000001735 0.000000201 28 6 -0.000000122 -0.000000797 0.000001040 29 6 0.000000225 0.000002732 0.000000862 30 6 -0.000000009 0.000001448 0.000001353 31 6 0.000000372 0.000002541 0.000001919 32 1 -0.000000058 -0.000001765 -0.000003257 33 1 -0.000000271 -0.000001998 0.000001990 34 1 -0.000000367 -0.000003424 0.000000507 35 1 0.000000395 0.000002780 -0.000003036 36 1 0.000000378 0.000002141 -0.000004288 37 1 0.000000312 0.000001076 -0.000005375 38 1 0.000000105 0.000001984 0.000002171 39 1 0.000000395 0.000003914 0.000000006 40 1 -0.000000068 -0.000001822 -0.000003023 41 1 0.000000522 0.000004810 -0.000000962 42 1 -0.000000492 -0.000004096 0.000002599 43 1 -0.000000473 -0.000005064 -0.000001031 44 1 -0.000000104 0.000001242 0.000006808 45 1 -0.000000361 -0.000003527 0.000000124 46 1 0.000000279 0.000002699 -0.000000135 47 1 -0.000000218 -0.000001769 0.000001349 48 1 0.000000419 0.000004489 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006808 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000021 Search for a local minimum. Step number 95 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 21 95 Trust test= 0.00D+00 RLast= 6.47D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -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 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 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00297 0.00417 0.00552 Eigenvalues --- 0.00731 0.00982 0.01359 0.01431 0.01528 Eigenvalues --- 0.01579 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02431 Eigenvalues --- 0.02467 0.02496 0.02866 0.03812 0.04018 Eigenvalues --- 0.04918 0.05011 0.05177 0.05486 0.05629 Eigenvalues --- 0.05678 0.05859 0.06562 0.06841 0.07097 Eigenvalues --- 0.07964 0.08137 0.08423 0.09286 0.12627 Eigenvalues --- 0.14327 0.14659 0.15517 0.15976 0.15999 Eigenvalues --- 0.16002 0.16008 0.16013 0.16026 0.16033 Eigenvalues --- 0.16059 0.16081 0.16171 0.16403 0.17330 Eigenvalues --- 0.17727 0.19415 0.19487 0.20348 0.21874 Eigenvalues --- 0.22474 0.22760 0.23283 0.23798 0.23930 Eigenvalues --- 0.24304 0.24368 0.24838 0.24965 0.24997 Eigenvalues --- 0.25118 0.25725 0.26010 0.26675 0.27060 Eigenvalues --- 0.27776 0.29255 0.29529 0.30519 0.31987 Eigenvalues --- 0.32520 0.32974 0.33845 0.34218 0.34474 Eigenvalues --- 0.34528 0.34576 0.34609 0.35049 0.35311 Eigenvalues --- 0.35376 0.35394 0.35429 0.35548 0.35603 Eigenvalues --- 0.35661 0.35906 0.35947 0.36222 0.36756 Eigenvalues --- 0.37343 0.41690 0.41914 0.42228 0.42746 Eigenvalues --- 0.43202 0.44114 0.44968 0.45431 0.46286 Eigenvalues --- 0.46680 0.46832 0.47013 0.47391 0.47582 Eigenvalues --- 0.47952 0.48536 0.48932 0.50602 0.51672 Eigenvalues --- 0.52480 0.53088 0.55185 0.55335 0.60194 Eigenvalues --- 0.62584 0.63628 1.22200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.34289671D-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= 1.31600384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000425 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.707146D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590298 2 9 0 -3.561217 -1.044535 1.720198 3 9 0 -6.948470 -0.992498 -1.519584 4 8 0 -0.807966 0.396977 -1.196144 5 7 0 -2.255497 1.996877 0.865947 6 7 0 1.600500 -1.023720 0.196345 7 7 0 -2.029990 2.790303 -0.216730 8 7 0 -3.936930 3.410364 0.845890 9 7 0 8.793500 0.589425 -1.734732 10 6 0 -1.523646 -0.146202 -0.106728 11 6 0 -0.842412 -1.501573 0.249883 12 6 0 -1.426838 0.829494 1.088578 13 6 0 -2.985993 -0.386917 -0.484876 14 6 0 -0.759859 -2.411120 -0.971225 15 6 0 0.517002 -1.309900 0.857776 16 6 0 -3.939266 -0.822876 0.435770 17 6 0 -3.439742 -0.164641 -1.786894 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033544 0.123076 20 6 0 -4.766596 -0.363459 -2.154537 21 6 0 -3.398354 2.372215 1.469226 22 6 0 2.417463 -1.094121 2.365326 23 6 0 -5.661036 -0.795929 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067698 3.617779 -0.173472 26 6 0 5.138158 -0.428325 1.262853 27 6 0 4.130931 -0.412523 -0.931877 28 6 0 6.369390 -0.129014 0.707639 29 6 0 5.357839 -0.113198 -1.499510 30 6 0 6.490292 0.031070 -0.682841 31 6 0 7.754768 0.337876 -1.259976 32 1 0 -1.481428 -1.970429 1.006730 33 1 0 -0.386717 1.149851 1.197310 34 1 0 -1.753141 0.369436 2.022095 35 1 0 -0.119315 -1.965824 -1.733877 36 1 0 -1.751781 -2.572783 -1.400852 37 1 0 -0.343380 -3.382355 -0.695414 38 1 0 -1.066911 1.333381 -1.264872 39 1 0 -2.718394 0.168888 -2.525223 40 1 0 -5.976046 -1.367665 0.874755 41 1 0 -5.107012 -0.188736 -3.168407 42 1 0 -3.781570 1.871227 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188795 4.403062 -0.906440 45 1 0 5.064396 -0.547694 2.339267 46 1 0 3.252314 -0.524473 -1.557675 47 1 0 7.243061 -0.017182 1.340814 48 1 0 5.449595 0.010656 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418310 6.054016 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123798 4.943792 7 N 5.806093 4.560957 6.340225 2.860175 1.361090 8 N 6.986249 4.555404 5.835241 4.800085 2.196716 9 N 9.349466 12.932339 15.822717 9.618485 11.437866 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503031 2.909726 6.372643 2.406248 1.448801 13 C 4.964205 2.371856 4.139876 2.421610 2.835634 14 C 3.988495 4.118121 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731331 19 C 6.531898 2.340440 2.347468 4.869726 4.339877 20 C 7.366535 4.114654 2.357844 4.143372 4.582589 21 C 5.763887 3.429824 5.732155 4.209024 1.345715 22 C 1.710460 6.013590 10.140195 5.030987 5.799911 23 C 7.480102 3.595044 1.344085 4.997539 4.859332 24 C 3.975739 7.678379 11.131057 5.174413 6.774632 25 C 6.932058 5.056355 6.174712 4.065196 2.089829 26 C 4.688126 8.733156 12.415588 6.487232 7.791360 27 C 4.985196 8.161010 11.110126 5.011769 7.058601 28 C 6.063033 10.023992 13.530393 7.444159 8.884434 29 C 6.297778 9.528037 12.337699 6.194309 8.246860 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182725 11.783209 14.765584 8.563175 10.367123 32 H 2.792925 2.385758 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159271 2.315080 6.433491 3.354278 2.058545 35 H 4.442131 4.962469 6.901496 2.519171 5.198592 36 H 4.846536 3.917979 5.432953 3.122846 5.125808 37 H 3.965152 4.653500 7.072333 3.840563 5.918630 38 H 5.098156 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952788 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402227 42 H 5.636790 2.990631 5.760677 4.855302 2.130734 43 H 2.444027 6.817378 11.098108 6.060509 6.588797 44 H 7.884879 6.059228 6.604783 4.669154 3.130835 45 H 4.405428 8.662061 12.625274 6.919261 7.888368 46 H 4.927606 7.578861 10.211586 4.179193 6.524350 47 H 6.756441 10.859642 14.509744 8.451433 9.721345 48 H 7.127399 10.037104 12.483146 6.418975 8.668499 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148817 13.292146 0.000000 10 C 3.259168 2.981870 4.402338 10.470676 0.000000 11 C 2.489785 4.477528 5.835956 10.057921 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134557 11.885783 1.529509 14 C 2.976473 5.407152 6.876435 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138375 4.253061 12.993422 2.566595 17 C 5.484095 3.631048 4.467595 12.256572 2.548475 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024722 4.696079 14.280177 3.858790 20 C 6.819274 4.603295 4.892100 13.600016 3.841542 21 C 6.175852 2.211259 1.325280 12.731261 3.512917 22 C 2.318807 6.444811 7.935829 7.765221 4.747835 23 C 7.395684 5.194947 4.979873 14.531089 4.325238 24 C 2.452588 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340846 4.068920 26 C 3.742588 7.995691 9.862384 4.835582 6.806981 27 C 2.837169 6.980435 9.103038 4.836116 5.720668 28 C 4.878959 8.940160 10.898006 3.515343 7.934955 29 C 4.221679 8.040887 10.213184 3.514651 7.021095 30 C 5.078938 8.968044 11.067230 2.592875 8.036575 31 C 6.469144 10.141215 12.270723 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161684 34 H 4.064622 3.309015 3.924238 11.197936 2.202371 35 H 2.751560 5.345386 7.080450 9.271870 2.816165 36 H 4.023484 5.499294 6.754316 11.014262 2.759547 37 H 3.183876 6.416814 7.837745 10.016876 3.494605 38 H 3.847877 2.036847 4.123855 9.899593 1.933668 39 H 5.242336 3.560176 4.832846 11.546663 2.715847 40 H 7.614630 5.835357 5.195035 15.125446 4.720079 41 H 7.550462 5.201456 5.516992 13.995899 4.713407 42 H 6.478839 3.238610 2.155982 13.283107 3.897696 43 H 3.361847 7.264603 8.657270 7.724532 5.755564 44 H 7.321437 2.102266 2.148444 12.601797 4.909997 45 H 4.100889 8.246554 9.945867 5.638858 7.038920 46 H 2.460554 6.378763 8.540802 5.654808 5.005810 47 H 5.844778 9.813123 11.704068 3.497258 8.886348 48 H 4.853571 8.320138 10.552566 3.495725 7.398334 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456039 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406078 5.983122 5.409423 22 C 3.907416 4.484309 6.149888 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686678 8.310121 6.611293 4.721901 27 C 5.226541 6.042652 7.130994 5.283538 4.131420 28 C 7.355512 7.864161 9.434607 7.671557 5.972226 29 C 6.590226 7.322480 8.409753 6.556353 5.515669 30 C 7.549008 8.152076 9.487564 7.655857 6.312835 31 C 8.920468 9.489956 10.793055 8.952051 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433552 2.692711 3.768526 3.741838 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353908 7.006904 42 H 4.941144 2.866207 3.708795 6.203541 5.551298 43 H 4.942765 5.336147 7.143737 5.843076 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752554 8.532901 6.953680 4.842991 46 H 4.581351 5.543496 6.331374 4.472236 3.732724 47 H 8.292673 8.714794 10.397278 8.667364 6.866172 48 H 7.060263 7.833656 8.699385 6.854881 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401356 4.127914 6.923522 4.113614 4.742115 22 C 6.648667 7.239594 1.376697 8.009932 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463897 9.287156 9.147581 25 C 4.566205 4.128953 7.413986 5.155739 4.760371 26 C 9.123562 9.107737 2.503404 10.489830 10.477926 27 C 8.195544 7.622834 2.482200 9.482273 8.981275 28 C 10.335558 10.121415 3.772486 11.691090 11.500313 29 C 9.522874 8.802425 3.759234 10.792269 10.148689 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218165 5.694047 13.171561 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724655 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555850 4.933736 36 H 3.349694 2.966040 5.334029 4.133217 3.812908 37 H 4.556414 4.597007 4.285215 5.520690 5.550461 38 H 3.973921 2.854278 4.934475 5.021096 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307296 4.621230 7.160112 3.950647 5.121862 43 H 7.561720 8.271440 2.221414 8.914803 9.539526 44 H 5.447491 4.658550 8.147610 5.912384 5.173676 45 H 9.206789 9.460037 2.733649 10.582457 10.810949 46 H 7.468715 6.705643 2.674490 8.703322 8.042705 47 H 11.247786 11.132232 4.647639 12.615164 12.512764 48 H 9.894484 8.925788 4.628871 11.104679 10.231618 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713149 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087875 7.663843 5.218619 8.240857 0.000000 26 C 8.986527 3.010136 11.079746 1.404559 9.261213 27 C 8.379153 3.777843 9.802798 1.404032 8.284852 28 C 10.111627 4.392845 12.196990 2.426376 10.191833 29 C 9.574007 4.954290 11.044421 2.426678 9.309578 30 C 10.387381 5.210117 12.189878 2.806850 10.221502 31 C 11.661013 6.609104 13.463825 4.230265 11.360634 32 H 4.769388 4.220787 4.864376 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770195 3.893247 34 H 2.650192 4.433254 5.189380 6.035042 4.135253 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949921 5.809744 4.299432 6.363401 6.446795 37 H 6.865392 4.714488 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226884 39 H 4.612225 7.203450 3.373450 7.386032 4.188985 40 H 4.580894 8.529222 2.162871 10.014058 5.866168 41 H 5.566474 9.384010 2.144896 9.807552 5.255283 42 H 1.081392 6.871798 4.810555 8.371953 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506092 5.763709 8.848843 1.081007 45 H 8.994497 2.702872 11.293046 2.164293 9.476074 46 H 7.860301 4.051100 8.925173 2.148091 7.682241 47 H 10.907128 5.049339 13.172446 3.409734 11.037108 48 H 10.010309 5.899637 11.225783 3.410383 9.555911 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801662 6.138716 8.069424 7.517055 8.391005 33 H 5.746233 5.232934 6.893494 6.470554 7.216640 34 H 6.978745 6.630212 8.243286 7.949885 8.682474 35 H 6.243823 4.595709 7.172041 5.786741 6.984208 36 H 7.691897 6.284343 8.739059 7.523695 8.673370 37 H 6.527509 5.375433 7.590393 6.621017 7.638763 38 H 6.927907 5.493326 7.831218 6.589770 7.690649 39 H 8.742517 7.056206 9.650283 8.145993 9.392191 40 H 11.160579 10.311509 12.408545 11.647652 12.640892 41 H 11.164990 9.507458 12.113427 10.597360 11.862707 42 H 9.275031 8.864437 10.475327 10.112720 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868449 8.761787 10.700648 9.684694 10.623043 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147713 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487164 4.911738 4.842336 1.770642 38 H 8.877673 4.030776 2.560993 3.493459 3.464485 39 H 10.550664 4.310621 4.500695 4.652960 3.455204 40 H 14.000043 4.536776 6.138609 4.708167 6.439259 41 H 13.013255 5.809566 6.567533 6.204944 5.485712 42 H 12.184127 4.674071 3.656311 2.544772 6.692805 43 H 6.608129 5.157158 4.584693 5.188154 5.963969 44 H 11.679567 6.869986 4.781296 5.187250 7.118221 45 H 4.580053 6.829908 5.822402 6.886257 6.743327 46 H 4.593948 5.574520 4.861672 6.218393 3.671025 47 H 2.674326 8.946703 7.719850 9.030242 8.213131 48 H 2.673213 8.048687 7.041224 8.551434 5.968592 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157944 6.977198 4.550683 5.269995 4.180366 43 H 6.856123 5.696426 6.559554 8.254944 9.368410 44 H 7.139459 8.291782 3.748841 4.557408 6.651520 45 H 8.034286 6.818258 7.356710 9.205899 11.167297 46 H 5.409356 4.673329 4.710952 6.088206 9.580727 47 H 9.744486 8.545450 8.813017 10.686976 13.296083 48 H 7.740086 6.971230 6.776931 8.169664 12.013953 41 42 43 44 45 41 H 0.000000 42 H 6.035458 0.000000 43 H 10.423337 7.520675 0.000000 44 H 5.466321 4.165387 9.284466 0.000000 45 H 11.572419 9.170734 2.215659 10.156759 0.000000 46 H 8.519714 8.394414 4.799358 8.135884 4.297713 47 H 13.148643 11.230415 4.669997 11.550426 2.454574 48 H 10.575240 10.625105 6.335721 9.833306 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935828 0.0605729 0.0594234 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 3101.9883479894 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1627 1463. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1460 487. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.15D-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 -0.000000363 -0.000004204 -0.000002046 2 9 -0.000000244 -0.000003044 -0.000002149 3 9 0.000000233 0.000002004 -0.000002590 4 8 0.000000156 0.000001900 0.000000720 5 7 -0.000000380 -0.000001536 0.000003090 6 7 0.000000021 -0.000000265 -0.000001202 7 7 -0.000000152 0.000000109 0.000004502 8 7 -0.000000447 -0.000001624 0.000005130 9 7 0.000000242 0.000003328 0.000002583 10 6 -0.000000049 0.000000049 -0.000000293 11 6 0.000000008 -0.000000483 -0.000002410 12 6 -0.000000270 -0.000001809 0.000001290 13 6 0.000000018 0.000000546 -0.000000972 14 6 0.000000295 0.000001500 -0.000003868 15 6 -0.000000028 -0.000001389 -0.000001884 16 6 0.000000063 -0.000000961 -0.000001840 17 6 0.000000371 0.000002653 -0.000000531 18 6 -0.000000202 -0.000001541 -0.000000867 19 6 0.000000060 -0.000000563 -0.000002311 20 6 0.000000386 0.000003195 -0.000001230 21 6 -0.000000183 -0.000002778 0.000003464 22 6 -0.000000318 -0.000003742 -0.000001170 23 6 0.000000248 0.000001555 -0.000002033 24 6 -0.000000054 -0.000000531 -0.000000100 25 6 -0.000000150 0.000000114 0.000005466 26 6 -0.000000105 -0.000001756 0.000000355 27 6 0.000000203 0.000001747 0.000000109 28 6 -0.000000077 -0.000000770 0.000000840 29 6 0.000000396 0.000002754 0.000000981 30 6 0.000000131 0.000001484 0.000001275 31 6 -0.000000034 0.000002442 0.000002109 32 1 -0.000000041 -0.000001764 -0.000003268 33 1 -0.000000296 -0.000002017 0.000001994 34 1 -0.000000348 -0.000003427 0.000000474 35 1 0.000000392 0.000002778 -0.000003028 36 1 0.000000388 0.000002140 -0.000004287 37 1 0.000000313 0.000001074 -0.000005377 38 1 0.000000136 0.000001927 0.000002172 39 1 0.000000371 0.000003901 0.000000014 40 1 -0.000000083 -0.000001825 -0.000003023 41 1 0.000000510 0.000004810 -0.000000969 42 1 -0.000000521 -0.000004055 0.000002602 43 1 -0.000000456 -0.000005065 -0.000001018 44 1 -0.000000143 0.000001277 0.000006802 45 1 -0.000000380 -0.000003540 0.000000145 46 1 0.000000260 0.000002700 -0.000000126 47 1 -0.000000264 -0.000001779 0.000001346 48 1 0.000000388 0.000004483 0.000001124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006802 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000030 Search for a local minimum. Step number 96 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 21 96 Trust test= 0.00D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -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 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 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00293 0.00416 0.00552 Eigenvalues --- 0.00730 0.00981 0.01361 0.01430 0.01528 Eigenvalues --- 0.01579 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02430 Eigenvalues --- 0.02467 0.02500 0.02866 0.03816 0.04019 Eigenvalues --- 0.04917 0.05011 0.05180 0.05488 0.05629 Eigenvalues --- 0.05679 0.05856 0.06571 0.06838 0.07096 Eigenvalues --- 0.07960 0.08134 0.08432 0.09290 0.12625 Eigenvalues --- 0.14339 0.14644 0.15532 0.15980 0.15999 Eigenvalues --- 0.16002 0.16008 0.16014 0.16026 0.16035 Eigenvalues --- 0.16060 0.16087 0.16176 0.16397 0.17338 Eigenvalues --- 0.17751 0.19381 0.19505 0.20355 0.21875 Eigenvalues --- 0.22472 0.22765 0.23284 0.23807 0.23947 Eigenvalues --- 0.24297 0.24373 0.24852 0.24964 0.25001 Eigenvalues --- 0.25115 0.25727 0.26008 0.26672 0.27057 Eigenvalues --- 0.27772 0.29236 0.29532 0.30523 0.32011 Eigenvalues --- 0.32551 0.32957 0.33842 0.34212 0.34471 Eigenvalues --- 0.34527 0.34574 0.34613 0.35049 0.35311 Eigenvalues --- 0.35376 0.35391 0.35427 0.35548 0.35604 Eigenvalues --- 0.35662 0.35913 0.35947 0.36227 0.36753 Eigenvalues --- 0.37330 0.41667 0.41923 0.42218 0.42719 Eigenvalues --- 0.43237 0.44273 0.44890 0.45423 0.46301 Eigenvalues --- 0.46661 0.46702 0.46955 0.47399 0.47578 Eigenvalues --- 0.47965 0.48478 0.48953 0.50589 0.51419 Eigenvalues --- 0.52482 0.53100 0.55121 0.55316 0.60218 Eigenvalues --- 0.62579 0.63600 1.22115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.32269323D-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= 1.32681560D-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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 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0.00000 0.00000 0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-4.415960D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992500 -1.519585 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255498 1.996878 0.865945 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029990 2.790302 -0.216732 8 7 0 -3.936929 3.410367 0.845888 9 7 0 8.793499 0.589425 -1.734733 10 6 0 -1.523647 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033546 0.123076 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398354 2.372217 1.469226 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795931 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173475 26 6 0 5.138160 -0.428332 1.262852 27 6 0 4.130930 -0.412516 -0.931876 28 6 0 6.369392 -0.129021 0.707638 29 6 0 5.357838 -0.113190 -1.499509 30 6 0 6.490291 0.031070 -0.682842 31 6 0 7.754767 0.337876 -1.259976 32 1 0 -1.481427 -1.970428 1.006732 33 1 0 -0.386718 1.149852 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751780 -2.572784 -1.400850 37 1 0 -0.343380 -3.382355 -0.695411 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367667 0.874755 41 1 0 -5.107012 -0.188739 -3.168408 42 1 0 -3.781569 1.871231 2.347615 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188794 4.403062 -0.906443 45 1 0 5.064399 -0.547707 2.339266 46 1 0 3.252312 -0.524461 -1.557673 47 1 0 7.243064 -0.017195 1.340813 48 1 0 5.449592 0.010669 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943793 7 N 5.806093 4.560958 6.340226 2.860175 1.361090 8 N 6.986250 4.555407 5.835245 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437866 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970322 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143373 4.582590 21 C 5.763888 3.429827 5.732158 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932059 5.056357 6.174714 4.065196 2.089829 26 C 4.688126 8.733158 12.415590 6.487234 7.791364 27 C 4.985196 8.161009 11.110125 5.011767 7.058597 28 C 6.063033 10.023994 13.530394 7.444160 8.884438 29 C 6.297778 9.528036 12.337698 6.194307 8.246856 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182724 11.783209 14.765584 8.563175 10.367122 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159273 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901495 2.519171 5.198592 36 H 4.846535 3.917977 5.432953 3.122846 5.125808 37 H 3.965152 4.653498 7.072332 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880187 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636792 2.990636 5.760682 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059230 6.604786 4.669154 3.130835 45 H 4.405428 8.662064 12.625276 6.919264 7.888376 46 H 4.927606 7.578858 10.211584 4.179187 6.524342 47 H 6.756441 10.859644 14.509746 8.451436 9.721351 48 H 7.127399 10.037102 12.483144 6.418971 8.668493 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148816 13.292144 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134560 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253064 12.993421 2.566595 17 C 5.484095 3.631048 4.467597 12.256571 2.548475 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024722 4.696083 14.280176 3.858789 20 C 6.819274 4.603295 4.892103 13.600015 3.841542 21 C 6.175852 2.211259 1.325280 12.731260 3.512918 22 C 2.318807 6.444813 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452588 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995696 9.862389 4.835581 6.806983 27 C 2.837169 6.980431 9.103033 4.836116 5.720667 28 C 4.878959 8.940164 10.898010 3.515343 7.934957 29 C 4.221679 8.040882 10.213179 3.514650 7.021094 30 C 5.078938 8.968044 11.067230 2.592875 8.036575 31 C 6.469144 10.141214 12.270722 1.169459 9.362333 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161684 34 H 4.064623 3.309015 3.924237 11.197937 2.202371 35 H 2.751560 5.345385 7.080451 9.271869 2.816165 36 H 4.023483 5.499294 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837747 10.016875 3.494605 38 H 3.847877 2.036846 4.123855 9.899592 1.933668 39 H 5.242336 3.560175 4.832847 11.546662 2.715847 40 H 7.614630 5.835358 5.195040 15.125445 4.720079 41 H 7.550461 5.201455 5.516994 13.995898 4.713407 42 H 6.478839 3.238610 2.155982 13.283107 3.897698 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148445 12.601795 4.909997 45 H 4.100889 8.246562 9.945875 5.638858 7.038923 46 H 2.460554 6.378753 8.540793 5.654808 5.005807 47 H 5.844778 9.813130 11.704075 3.497258 8.886351 48 H 4.853571 8.320130 10.552558 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686682 8.310123 6.611291 4.721901 27 C 5.226541 6.042650 7.130993 5.283539 4.131420 28 C 7.355512 7.864165 9.434608 7.671556 5.972226 29 C 6.590226 7.322478 8.409751 6.556354 5.515669 30 C 7.549007 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489957 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592661 4.909102 40 H 5.173257 5.056533 3.427956 5.630722 6.493327 41 H 5.620949 5.718601 3.426271 5.353908 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551299 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752561 8.532904 6.953678 4.842991 46 H 4.581351 5.543491 6.331371 4.472239 3.732724 47 H 8.292673 8.714799 10.397281 8.667362 6.866172 48 H 7.060263 7.833652 8.699382 6.854883 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127915 6.923522 4.113617 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128954 7.413987 5.155742 4.760373 26 C 9.123563 9.107738 2.503404 10.489832 10.477927 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121417 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724657 4.237560 5.202144 35 H 4.539352 3.777871 4.083896 5.555849 4.933735 36 H 3.349693 2.966040 5.334029 4.133216 3.812908 37 H 4.556413 4.597007 4.285214 5.520690 5.550461 38 H 3.973922 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307301 4.621233 7.160113 3.950652 5.121865 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447493 4.658551 8.147610 5.912387 5.173678 45 H 9.206792 9.460040 2.733649 10.582460 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042701 47 H 11.247788 11.132234 4.647639 12.615165 12.512766 48 H 9.894482 8.925785 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218622 8.240858 0.000000 26 C 8.986531 3.010136 11.079748 1.404559 9.261218 27 C 8.379149 3.777843 9.802797 1.404032 8.284847 28 C 10.111631 4.392845 12.196991 2.426376 10.191836 29 C 9.574003 4.954290 11.044420 2.426678 9.309573 30 C 10.387380 5.210117 12.189878 2.806850 10.221501 31 C 11.661012 6.609103 13.463825 4.230265 11.360633 32 H 4.769389 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650191 4.433256 5.189380 6.035044 4.135253 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299431 6.363400 6.446796 37 H 6.865393 4.714487 5.933715 5.295837 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226884 39 H 4.612226 7.203450 3.373450 7.386032 4.188985 40 H 4.580898 8.529222 2.162871 10.014058 5.866171 41 H 5.566476 9.384011 2.144896 9.807552 5.255285 42 H 1.081392 6.871799 4.810559 8.371954 3.148959 43 H 7.543914 1.080710 9.798239 2.938109 8.440322 44 H 3.132419 8.506093 5.763712 8.848843 1.081007 45 H 8.994505 2.702872 11.293049 2.164293 9.476082 46 H 7.860294 4.051100 8.925170 2.148091 7.682231 47 H 10.907133 5.049339 13.172447 3.409734 11.037115 48 H 10.010303 5.899637 11.225780 3.410383 9.555903 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746237 5.232931 6.893499 6.470551 7.216641 34 H 6.978749 6.630211 8.243290 7.949885 8.682475 35 H 6.243821 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527505 5.375436 7.590391 6.621019 7.638763 38 H 6.927910 5.493322 7.831221 6.589766 7.690649 39 H 8.742518 7.056204 9.650284 8.145991 9.392191 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164991 9.507456 12.113428 10.597358 11.862706 42 H 9.275035 8.864435 10.475330 10.112717 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868454 8.761781 10.700653 9.684688 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487163 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310622 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013254 5.809567 6.567533 6.204943 5.485712 42 H 12.184127 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584695 5.188157 5.963969 44 H 11.679566 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822409 6.886263 6.743325 46 H 4.593947 5.574520 4.861666 6.218389 3.671027 47 H 2.674325 8.946702 7.719856 9.030247 8.213129 48 H 2.673213 8.048687 7.041219 8.551432 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647604 2.381580 0.000000 40 H 4.947232 6.184765 5.997772 4.953095 0.000000 41 H 4.479454 6.245566 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269997 4.180371 43 H 6.856123 5.696425 6.559555 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557408 6.651523 45 H 8.034283 6.818253 7.356716 9.205902 11.167299 46 H 5.409359 4.673334 4.710944 6.088202 9.580725 47 H 9.744485 8.545446 8.813021 10.686978 13.296084 48 H 7.740087 6.971234 6.776925 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466322 4.165387 9.284467 0.000000 45 H 11.572421 9.170741 2.215658 10.156769 0.000000 46 H 8.519710 8.394408 4.799358 8.135873 4.297713 47 H 13.148645 11.230420 4.669997 11.550433 2.454574 48 H 10.575237 10.625100 6.335721 9.833296 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594233 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 3101.9882424867 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2631 185. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1350 250. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000362 -0.000004210 -0.000002028 2 9 -0.000000245 -0.000003040 -0.000002130 3 9 0.000000222 0.000002003 -0.000002590 4 8 0.000000117 0.000001931 0.000000704 5 7 -0.000000345 -0.000001430 0.000002904 6 7 0.000000025 -0.000000245 -0.000001177 7 7 -0.000000210 0.000000000 0.000004662 8 7 -0.000000599 -0.000001512 0.000005155 9 7 0.000000196 0.000003320 0.000002607 10 6 -0.000000060 0.000000060 -0.000000282 11 6 -0.000000012 -0.000000474 -0.000002394 12 6 -0.000000318 -0.000001764 0.000001326 13 6 0.000000010 0.000000547 -0.000001011 14 6 0.000000295 0.000001492 -0.000003874 15 6 -0.000000003 -0.000001404 -0.000001911 16 6 0.000000092 -0.000000940 -0.000001867 17 6 0.000000401 0.000002648 -0.000000483 18 6 -0.000000209 -0.000001573 -0.000000887 19 6 0.000000053 -0.000000572 -0.000002288 20 6 0.000000408 0.000003200 -0.000001240 21 6 -0.000000051 -0.000002905 0.000003486 22 6 -0.000000311 -0.000003728 -0.000001175 23 6 0.000000252 0.000001554 -0.000002040 24 6 -0.000000075 -0.000000535 -0.000000100 25 6 -0.000000026 0.000000065 0.000005409 26 6 -0.000000131 -0.000001773 0.000000378 27 6 0.000000167 0.000001752 0.000000127 28 6 -0.000000095 -0.000000788 0.000000935 29 6 0.000000300 0.000002749 0.000000930 30 6 0.000000079 0.000001471 0.000001310 31 6 0.000000205 0.000002495 0.000001993 32 1 -0.000000039 -0.000001764 -0.000003267 33 1 -0.000000298 -0.000002035 0.000001990 34 1 -0.000000338 -0.000003424 0.000000472 35 1 0.000000395 0.000002779 -0.000003029 36 1 0.000000390 0.000002139 -0.000004284 37 1 0.000000314 0.000001075 -0.000005375 38 1 0.000000147 0.000001904 0.000002160 39 1 0.000000367 0.000003906 0.000000011 40 1 -0.000000088 -0.000001825 -0.000003023 41 1 0.000000506 0.000004809 -0.000000971 42 1 -0.000000549 -0.000004057 0.000002604 43 1 -0.000000468 -0.000005062 -0.000001021 44 1 -0.000000164 0.000001286 0.000006817 45 1 -0.000000371 -0.000003526 0.000000136 46 1 0.000000271 0.000002693 -0.000000124 47 1 -0.000000244 -0.000001772 0.000001357 48 1 0.000000399 0.000004481 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006817 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000035 Search for a local minimum. Step number 97 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 21 97 Trust test= 0.00D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -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 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 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00233 0.00292 0.00417 0.00552 Eigenvalues --- 0.00731 0.00980 0.01358 0.01430 0.01528 Eigenvalues --- 0.01580 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02431 Eigenvalues --- 0.02467 0.02501 0.02865 0.03821 0.04019 Eigenvalues --- 0.04914 0.05011 0.05179 0.05491 0.05628 Eigenvalues --- 0.05679 0.05856 0.06571 0.06837 0.07094 Eigenvalues --- 0.07970 0.08130 0.08426 0.09297 0.12627 Eigenvalues --- 0.14323 0.14610 0.15556 0.15976 0.15999 Eigenvalues --- 0.16002 0.16007 0.16015 0.16027 0.16031 Eigenvalues --- 0.16058 0.16090 0.16191 0.16394 0.17362 Eigenvalues --- 0.17776 0.19365 0.19498 0.20400 0.21872 Eigenvalues --- 0.22474 0.22760 0.23279 0.23806 0.23952 Eigenvalues --- 0.24296 0.24371 0.24860 0.24964 0.25002 Eigenvalues --- 0.25116 0.25727 0.26002 0.26671 0.27078 Eigenvalues --- 0.27774 0.29243 0.29532 0.30514 0.32045 Eigenvalues --- 0.32567 0.32944 0.33864 0.34204 0.34466 Eigenvalues --- 0.34526 0.34576 0.34609 0.35051 0.35320 Eigenvalues --- 0.35375 0.35389 0.35427 0.35547 0.35610 Eigenvalues --- 0.35663 0.35917 0.35948 0.36225 0.36756 Eigenvalues --- 0.37292 0.41664 0.41926 0.42217 0.42742 Eigenvalues --- 0.43285 0.44309 0.44891 0.45441 0.46134 Eigenvalues --- 0.46473 0.46684 0.46915 0.47396 0.47592 Eigenvalues --- 0.48044 0.48415 0.48944 0.50714 0.51417 Eigenvalues --- 0.52483 0.53152 0.55038 0.55335 0.60175 Eigenvalues --- 0.62580 0.63510 1.22116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.05112743D-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= 1.32309769D-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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89786 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 -0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 -0.00000 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D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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 0.000003 0.000004 YES Predicted change in Energy=-4.795657D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457128 2.590300 2 9 0 -3.561219 -1.044535 1.720197 3 9 0 -6.948467 -0.992503 -1.519590 4 8 0 -0.807965 0.396979 -1.196142 5 7 0 -2.255500 1.996878 0.865948 6 7 0 1.600500 -1.023718 0.196346 7 7 0 -2.029993 2.790303 -0.216729 8 7 0 -3.936931 3.410366 0.845892 9 7 0 8.793500 0.589420 -1.734735 10 6 0 -1.523647 -0.146201 -0.106726 11 6 0 -0.842412 -1.501570 0.249886 12 6 0 -1.426841 0.829496 1.088579 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411118 -0.971223 15 6 0 0.517002 -1.309897 0.857778 16 6 0 -3.939267 -0.822876 0.435768 17 6 0 -3.439740 -0.164642 -1.786895 18 6 0 2.689730 -0.895493 1.030518 19 6 0 -5.271989 -1.033546 0.123073 20 6 0 -4.766593 -0.363462 -2.154540 21 6 0 -3.398356 2.372216 1.469229 22 6 0 2.417464 -1.094118 2.365327 23 6 0 -5.661034 -0.795933 -1.187262 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067700 3.617781 -0.173470 26 6 0 5.138161 -0.428330 1.262852 27 6 0 4.130931 -0.412519 -0.931877 28 6 0 6.369392 -0.129020 0.707636 29 6 0 5.357839 -0.113195 -1.499511 30 6 0 6.490292 0.031068 -0.682843 31 6 0 7.754768 0.337872 -1.259978 32 1 0 -1.481427 -1.970427 1.006732 33 1 0 -0.386720 1.149853 1.197312 34 1 0 -1.753144 0.369437 2.022096 35 1 0 -0.119315 -1.965822 -1.733875 36 1 0 -1.751780 -2.572784 -1.400849 37 1 0 -0.343378 -3.382353 -0.695411 38 1 0 -1.066912 1.333382 -1.264871 39 1 0 -2.718391 0.168887 -2.525224 40 1 0 -5.976047 -1.367668 0.874751 41 1 0 -5.107008 -0.188741 -3.168411 42 1 0 -3.781571 1.871229 2.347618 43 1 0 3.091540 -1.057677 3.209262 44 1 0 -3.188798 4.403064 -0.906438 45 1 0 5.064399 -0.547702 2.339266 46 1 0 3.252313 -0.524466 -1.557674 47 1 0 7.243064 -0.017192 1.340811 48 1 0 5.449593 0.010661 -2.573436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428365 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498562 4.261854 6.304050 0.000000 5 N 4.899376 3.418309 6.054018 2.984501 0.000000 6 N 2.573582 5.381998 8.719533 3.123797 4.943795 7 N 5.806092 4.560955 6.340225 2.860175 1.361089 8 N 6.986249 4.555405 5.835248 4.800087 2.196716 9 N 9.349465 12.932341 15.822715 9.618485 11.437871 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837431 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372644 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988495 4.118120 6.372759 2.817501 5.004255 15 C 1.755828 4.176850 7.841292 2.981199 4.315275 16 C 5.209458 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290646 9.970321 4.343083 5.731334 19 C 6.531900 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143372 4.582591 21 C 5.763887 3.429825 5.732161 4.209025 1.345714 22 C 1.710460 6.013593 10.140196 5.030986 5.799913 23 C 7.480103 3.595044 1.344086 4.997539 4.859334 24 C 3.975739 7.678381 11.131057 5.174413 6.774636 25 C 6.932057 5.056355 6.174716 4.065197 2.089829 26 C 4.688127 8.733160 12.415589 6.487234 7.791366 27 C 4.985196 8.161011 11.110124 5.011768 7.058602 28 C 6.063033 10.023996 13.530393 7.444160 8.884440 29 C 6.297778 9.528038 12.337697 6.194308 8.246862 30 C 6.763945 10.390592 13.503633 7.325430 9.096815 31 C 8.182725 11.783211 14.765583 8.563175 10.367127 32 H 2.792926 2.385758 6.101408 3.303152 4.044566 33 H 3.170872 3.894379 7.418071 2.544188 2.078363 34 H 3.159272 2.315080 6.433492 3.354278 2.058545 35 H 4.442131 4.962468 6.901492 2.519171 5.198592 36 H 4.846536 3.917977 5.432950 3.122848 5.125808 37 H 3.965152 4.653499 7.072331 3.840563 5.918630 38 H 5.098156 4.559242 6.329875 0.973975 2.528509 39 H 6.396866 4.495147 4.500408 2.338420 3.880188 40 H 6.952790 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402229 42 H 5.636791 2.990634 5.760685 4.855304 2.130734 43 H 2.444027 6.817382 11.098110 6.060508 6.588799 44 H 7.884879 6.059227 6.604787 4.669155 3.130835 45 H 4.405428 8.662066 12.625276 6.919263 7.888376 46 H 4.927606 7.578860 10.211583 4.179189 6.524348 47 H 6.756441 10.859646 14.509745 8.451435 9.721353 48 H 7.127399 10.037104 12.483142 6.418974 8.668499 6 7 8 9 10 6 N 0.000000 7 N 5.281843 0.000000 8 N 7.123634 2.269373 0.000000 9 N 7.620403 11.148822 13.292150 0.000000 10 C 3.259169 2.981869 4.402340 10.470677 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659955 2.431540 3.608372 10.605852 1.545998 13 C 4.680331 3.328748 4.134561 11.885783 1.529509 14 C 2.976473 5.407151 6.876437 10.042552 2.541766 15 C 1.301291 4.945037 6.489881 8.878566 2.539430 16 C 5.548574 4.138374 4.253064 12.993422 2.566595 17 C 5.484093 3.631048 4.467601 12.256570 2.548474 18 C 1.377935 6.116902 7.904881 6.863498 4.428014 19 C 6.872886 5.024721 4.696084 14.280176 3.858789 20 C 6.819273 4.603295 4.892107 13.600013 3.841542 21 C 6.175853 2.211259 1.325280 12.731265 3.512918 22 C 2.318807 6.444813 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979880 14.531087 4.325238 24 C 2.452588 6.937160 8.888711 5.399724 5.566856 25 C 6.593358 1.327941 1.355612 12.340850 4.068920 26 C 3.742588 7.995698 9.862390 4.835581 6.806983 27 C 2.837170 6.980436 9.103039 4.836116 5.720668 28 C 4.878959 8.940167 10.898013 3.515342 7.934958 29 C 4.221679 8.040889 10.213185 3.514650 7.021096 30 C 5.078938 8.968049 11.067235 2.592875 8.036576 31 C 6.469144 10.141220 12.270727 1.169459 9.362334 32 H 3.324343 4.945940 5.916782 10.938125 2.137609 33 H 3.110529 2.718627 4.223437 9.653364 2.161683 34 H 4.064624 3.309014 3.924237 11.197940 2.202371 35 H 2.751559 5.345386 7.080452 9.271868 2.816164 36 H 4.023483 5.499295 6.754318 11.014261 2.759547 37 H 3.183874 6.416813 7.837747 10.016872 3.494605 38 H 3.847877 2.036847 4.123857 9.899595 1.933668 39 H 5.242334 3.560177 4.832851 11.546660 2.715846 40 H 7.614630 5.835356 5.195039 15.125446 4.720079 41 H 7.550460 5.201457 5.517000 13.995895 4.713406 42 H 6.478841 3.238610 2.155982 13.283112 3.897698 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321439 2.102267 2.148445 12.601802 4.909997 45 H 4.100890 8.246562 9.945875 5.638858 7.038923 46 H 2.460554 6.378760 8.540800 5.654808 5.005809 47 H 5.844778 9.813132 11.704076 3.497258 8.886351 48 H 4.853571 8.320138 10.552566 3.495725 7.398334 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899793 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822404 4.502623 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463755 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842985 5.841967 20 C 4.740860 4.805717 2.441078 4.652640 6.155175 21 C 4.798528 2.532144 3.406081 5.983123 5.409424 22 C 3.907416 4.484312 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164980 6.527977 24 C 4.932263 5.639589 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180257 26 C 6.159967 6.686684 8.310123 6.611291 4.721901 27 C 5.226541 6.042654 7.130993 5.283538 4.131420 28 C 7.355512 7.864167 9.434608 7.671555 5.972226 29 C 6.590226 7.322483 8.409752 6.556353 5.515669 30 C 7.549008 8.152081 9.487564 7.655856 6.312835 31 C 8.920467 9.489961 10.793055 8.952050 7.719150 32 H 1.095894 2.801650 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733282 1.090680 2.894288 4.204528 3.054401 35 H 2.161875 4.182066 3.502967 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741837 39 H 3.743121 3.894108 2.131559 3.592659 4.909101 40 H 5.173257 5.056533 3.427956 5.630721 6.493328 41 H 5.620948 5.718602 3.426271 5.353906 7.006902 42 H 4.941145 2.866207 3.708800 6.203543 5.551299 43 H 4.942765 5.336149 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812771 7.234433 7.034439 45 H 6.337649 6.752561 8.532904 6.953678 4.842992 46 H 4.581351 5.543496 6.331372 4.472237 3.732724 47 H 8.292673 8.714801 10.397280 8.667362 6.866172 48 H 7.060263 7.833657 8.699383 6.854881 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401359 4.127918 6.923524 4.113618 4.742121 22 C 6.648669 7.239593 1.376698 8.009934 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779463 1.463898 9.287157 9.147579 25 C 4.566206 4.128956 7.413988 5.155741 4.760375 26 C 9.123564 9.107737 2.503405 10.489833 10.477926 27 C 8.195544 7.622831 2.482200 9.482272 8.981272 28 C 10.335560 10.121415 3.772486 11.691092 11.500313 29 C 9.522874 8.802422 3.759234 10.792268 10.148686 30 C 10.524078 9.993137 4.270644 11.837827 11.359534 31 C 11.873220 11.218163 5.694047 13.171560 12.572852 32 H 2.771976 3.860078 4.307505 4.003368 4.834077 33 H 4.134271 4.467026 3.698081 5.457753 5.719119 34 H 2.952488 4.199794 4.724659 4.237561 5.202145 35 H 4.539351 3.777867 4.083896 5.555847 4.933732 36 H 3.349692 2.966039 5.334028 4.133214 3.812906 37 H 4.556413 4.597006 4.285213 5.520689 5.550459 38 H 3.973921 2.854278 4.934475 5.021096 4.166346 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412889 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307301 4.621236 7.160114 3.950654 5.121869 43 H 7.561723 8.271440 2.221415 8.914805 9.539527 44 H 5.447492 4.658553 8.147612 5.912386 5.173680 45 H 9.206793 9.460039 2.733649 10.582460 10.810950 46 H 7.468713 6.705639 2.674490 8.703320 8.042700 47 H 11.247789 11.132233 4.647639 12.615166 12.512764 48 H 9.894483 8.925785 4.628871 11.104677 10.231614 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713155 8.830172 0.000000 24 C 8.026604 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218623 8.240860 0.000000 26 C 8.986533 3.010136 11.079747 1.404559 9.261219 27 C 8.379154 3.777843 9.802796 1.404032 8.284853 28 C 10.111633 4.392846 12.196991 2.426376 10.191839 29 C 9.574008 4.954290 11.044419 2.426678 9.309579 30 C 10.387385 5.210117 12.189877 2.806850 10.221506 31 C 11.661016 6.609103 13.463824 4.230265 11.360639 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261604 3.776653 6.106608 4.770200 3.893246 34 H 2.650191 4.433257 5.189381 6.035046 4.135252 35 H 6.311146 4.898834 5.690174 4.866032 6.504188 36 H 5.949923 5.809744 4.299429 6.363400 6.446797 37 H 6.865393 4.714487 5.933713 5.295835 7.529690 38 H 3.740336 5.586767 5.064185 5.680001 3.226885 39 H 4.612230 7.203448 3.373450 7.386031 4.188989 40 H 4.580898 8.529224 2.162871 10.014059 5.866170 41 H 5.566480 9.384010 2.144896 9.807550 5.255288 42 H 1.081392 6.871800 4.810562 8.371957 3.148959 43 H 7.543914 1.080710 9.798239 2.938109 8.440321 44 H 3.132419 8.506093 5.763712 8.848846 1.081007 45 H 8.994505 2.702872 11.293048 2.164293 9.476082 46 H 7.860299 4.051100 8.925170 2.148091 7.682239 47 H 10.907135 5.049339 13.172447 3.409734 11.037116 48 H 10.010309 5.899637 11.225779 3.410383 9.555911 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138716 8.069424 7.517055 8.391004 33 H 5.746239 5.232936 6.893501 6.470557 7.216645 34 H 6.978751 6.630215 8.243292 7.949888 8.682478 35 H 6.243821 4.595709 7.172039 5.786741 6.984207 36 H 7.691896 6.284343 8.739058 7.523695 8.673369 37 H 6.527504 5.375432 7.590389 6.621016 7.638760 38 H 6.927910 5.493325 7.831221 6.589769 7.690651 39 H 8.742516 7.056203 9.650282 8.145990 9.392189 40 H 11.160582 10.311508 12.408547 11.647651 12.640893 41 H 11.164989 9.507454 12.113426 10.597356 11.862704 42 H 9.275037 8.864439 10.475333 10.112722 10.866511 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868456 8.761787 10.700655 9.684695 10.623047 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542916 3.312227 0.000000 34 H 10.058499 2.565103 1.776635 0.000000 35 H 8.217833 3.060441 4.286117 4.714886 0.000000 36 H 9.943149 2.496472 4.740449 4.513670 1.773203 37 H 8.929658 2.487164 4.911738 4.842335 1.770642 38 H 8.877674 4.030776 2.560994 3.493459 3.464485 39 H 10.550662 4.310621 4.500695 4.652961 3.455201 40 H 14.000043 4.536777 6.138609 4.708168 6.439256 41 H 13.013252 5.809567 6.567533 6.204945 5.485708 42 H 12.184131 4.674073 3.656309 2.544771 6.692807 43 H 6.608128 5.157158 4.584695 5.188157 5.963969 44 H 11.679572 6.869987 4.781295 5.187250 7.118222 45 H 4.580052 6.829907 5.822410 6.886264 6.743325 46 H 4.593947 5.574520 4.861672 6.218393 3.671026 47 H 2.674325 8.946702 7.719857 9.030249 8.213129 48 H 2.673213 8.048687 7.041226 8.551436 5.968592 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968081 4.804784 0.000000 39 H 3.116940 4.647603 2.381580 0.000000 40 H 4.947230 6.184765 5.997771 4.953095 0.000000 41 H 4.479452 6.245563 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550684 5.270000 4.180372 43 H 6.856123 5.696425 6.559554 8.254943 9.368413 44 H 7.139461 8.291783 3.748842 4.557411 6.651521 45 H 8.034284 6.818253 7.356715 9.205899 11.167300 46 H 5.409357 4.673330 4.710948 6.088201 9.580725 47 H 9.744484 8.545444 8.813020 10.686975 13.296086 48 H 7.740086 6.971230 6.776929 8.169659 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035465 0.000000 43 H 10.423337 7.520677 0.000000 44 H 5.466326 4.165387 9.284467 0.000000 45 H 11.572419 9.170741 2.215659 10.156768 0.000000 46 H 8.519708 8.394414 4.799358 8.135881 4.297713 47 H 13.148643 11.230422 4.669997 11.550435 2.454574 48 H 10.575235 10.625106 6.335721 9.833305 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935826 0.0605729 0.0594234 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 3101.9881675230 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1197 642. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2726 1985. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000348 -0.000004188 -0.000002075 2 9 -0.000000213 -0.000003068 -0.000002048 3 9 0.000000387 0.000002026 -0.000002544 4 8 0.000000205 0.000001812 0.000000668 5 7 -0.000000245 -0.000001703 0.000003179 6 7 0.000000053 -0.000000256 -0.000001224 7 7 -0.000000037 0.000000339 0.000004174 8 7 -0.000000171 -0.000001761 0.000005034 9 7 0.000000267 0.000003335 0.000002572 10 6 0.000000098 0.000000033 -0.000000324 11 6 0.000000048 -0.000000489 -0.000002411 12 6 -0.000000215 -0.000001967 0.000001281 13 6 0.000000160 0.000000613 -0.000000905 14 6 0.000000302 0.000001490 -0.000003870 15 6 -0.000000095 -0.000001401 -0.000001833 16 6 -0.000000164 -0.000001022 -0.000001728 17 6 0.000000204 0.000002676 -0.000000790 18 6 -0.000000131 -0.000001534 -0.000000807 19 6 0.000000016 -0.000000545 -0.000002416 20 6 0.000000315 0.000003158 -0.000001145 21 6 -0.000000633 -0.000002432 0.000003485 22 6 -0.000000319 -0.000003745 -0.000001201 23 6 0.000000223 0.000001557 -0.000002063 24 6 -0.000000029 -0.000000526 -0.000000083 25 6 -0.000000395 0.000000085 0.000005696 26 6 -0.000000183 -0.000001767 0.000000328 27 6 0.000000174 0.000001734 0.000000166 28 6 -0.000000132 -0.000000789 0.000001003 29 6 0.000000268 0.000002730 0.000000907 30 6 0.000000141 0.000001488 0.000001270 31 6 0.000000082 0.000002468 0.000002055 32 1 -0.000000075 -0.000001761 -0.000003252 33 1 -0.000000239 -0.000001989 0.000001985 34 1 -0.000000380 -0.000003446 0.000000530 35 1 0.000000400 0.000002791 -0.000003034 36 1 0.000000364 0.000002138 -0.000004293 37 1 0.000000308 0.000001085 -0.000005371 38 1 0.000000084 0.000001995 0.000002214 39 1 0.000000419 0.000003918 0.000000007 40 1 -0.000000058 -0.000001818 -0.000003028 41 1 0.000000533 0.000004809 -0.000000949 42 1 -0.000000490 -0.000004090 0.000002601 43 1 -0.000000475 -0.000005065 -0.000001044 44 1 -0.000000101 0.000001194 0.000006851 45 1 -0.000000364 -0.000003533 0.000000120 46 1 0.000000272 0.000002704 -0.000000132 47 1 -0.000000235 -0.000001776 0.000001350 48 1 0.000000402 0.000004491 0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006851 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000031 Search for a local minimum. Step number 98 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 21 98 Trust test= 0.00D+00 RLast= 7.62D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -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 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 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00293 0.00416 0.00553 Eigenvalues --- 0.00732 0.00980 0.01355 0.01430 0.01527 Eigenvalues --- 0.01580 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02429 Eigenvalues --- 0.02467 0.02501 0.02870 0.03823 0.04019 Eigenvalues --- 0.04917 0.05011 0.05181 0.05490 0.05629 Eigenvalues --- 0.05679 0.05862 0.06564 0.06841 0.07096 Eigenvalues --- 0.07968 0.08137 0.08425 0.09300 0.12627 Eigenvalues --- 0.14325 0.14633 0.15567 0.15971 0.15999 Eigenvalues --- 0.16002 0.16008 0.16016 0.16026 0.16029 Eigenvalues --- 0.16057 0.16094 0.16188 0.16403 0.17354 Eigenvalues --- 0.17754 0.19368 0.19494 0.20383 0.21871 Eigenvalues --- 0.22472 0.22753 0.23275 0.23802 0.23943 Eigenvalues --- 0.24303 0.24368 0.24863 0.24964 0.25005 Eigenvalues --- 0.25116 0.25728 0.26002 0.26666 0.27082 Eigenvalues --- 0.27775 0.29244 0.29549 0.30534 0.32056 Eigenvalues --- 0.32464 0.32938 0.33890 0.34201 0.34469 Eigenvalues --- 0.34526 0.34576 0.34605 0.35051 0.35322 Eigenvalues --- 0.35375 0.35387 0.35427 0.35547 0.35609 Eigenvalues --- 0.35663 0.35918 0.35952 0.36192 0.36760 Eigenvalues --- 0.37278 0.41667 0.41933 0.42211 0.42718 Eigenvalues --- 0.43239 0.44383 0.44943 0.45456 0.46166 Eigenvalues --- 0.46637 0.46750 0.46895 0.47402 0.47626 Eigenvalues --- 0.48054 0.48453 0.48913 0.50700 0.51620 Eigenvalues --- 0.52506 0.53143 0.55046 0.55341 0.60160 Eigenvalues --- 0.62574 0.63498 1.22084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.44728679D-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= 1.32314452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000269 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 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 0.000003 0.000004 YES Predicted change in Energy=-3.956257D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992500 -1.519585 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865946 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029990 2.790302 -0.216731 8 7 0 -3.936929 3.410366 0.845889 9 7 0 8.793499 0.589425 -1.734732 10 6 0 -1.523647 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398354 2.372216 1.469226 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795931 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173474 26 6 0 5.138160 -0.428331 1.262853 27 6 0 4.130930 -0.412517 -0.931876 28 6 0 6.369392 -0.129020 0.707638 29 6 0 5.357838 -0.113192 -1.499510 30 6 0 6.490291 0.031070 -0.682842 31 6 0 7.754767 0.337876 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751780 -2.572785 -1.400850 37 1 0 -0.343380 -3.382355 -0.695412 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107012 -0.188739 -3.168408 42 1 0 -3.781569 1.871230 2.347615 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188794 4.403063 -0.906442 45 1 0 5.064399 -0.547704 2.339266 46 1 0 3.252312 -0.524464 -1.557673 47 1 0 7.243063 -0.017192 1.340813 48 1 0 5.449593 0.010666 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943793 7 N 5.806093 4.560958 6.340226 2.860175 1.361090 8 N 6.986249 4.555406 5.835244 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437866 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837431 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372643 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988495 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735803 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143372 4.582590 21 C 5.763887 3.429826 5.732157 4.209024 1.345714 22 C 1.710461 6.013590 10.140195 5.030987 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932058 5.056357 6.174714 4.065196 2.089829 26 C 4.688126 8.733157 12.415589 6.487234 7.791363 27 C 4.985196 8.161010 11.110125 5.011767 7.058598 28 C 6.063033 10.023993 13.530393 7.444160 8.884437 29 C 6.297778 9.528036 12.337698 6.194307 8.246857 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182724 11.783208 14.765584 8.563175 10.367122 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170873 3.894379 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433491 3.354278 2.058545 35 H 4.442131 4.962468 6.901495 2.519171 5.198592 36 H 4.846536 3.917978 5.432953 3.122847 5.125808 37 H 3.965152 4.653499 7.072332 3.840563 5.918630 38 H 5.098156 4.559242 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880187 40 H 6.952788 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636791 2.990634 5.760680 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059230 6.604786 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919264 7.888374 46 H 4.927606 7.578859 10.211584 4.179188 6.524343 47 H 6.756441 10.859643 14.509745 8.451435 9.721349 48 H 7.127399 10.037102 12.483144 6.418972 8.668494 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148816 13.292144 0.000000 10 C 3.259169 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253063 12.993421 2.566595 17 C 5.484095 3.631048 4.467597 12.256571 2.548475 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024722 4.696082 14.280176 3.858789 20 C 6.819274 4.603295 4.892103 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731260 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194948 4.979876 14.531088 4.325238 24 C 2.452588 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995695 9.862387 4.835581 6.806983 27 C 2.837169 6.980431 9.103034 4.836116 5.720667 28 C 4.878959 8.940163 10.898009 3.515342 7.934957 29 C 4.221679 8.040883 10.213180 3.514650 7.021094 30 C 5.078938 8.968044 11.067230 2.592875 8.036575 31 C 6.469144 10.141214 12.270722 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161683 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023484 5.499295 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016875 3.494605 38 H 3.847877 2.036846 4.123855 9.899592 1.933668 39 H 5.242336 3.560176 4.832847 11.546662 2.715847 40 H 7.614630 5.835358 5.195039 15.125445 4.720079 41 H 7.550462 5.201456 5.516994 13.995898 4.713407 42 H 6.478839 3.238610 2.155982 13.283107 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148445 12.601795 4.909997 45 H 4.100889 8.246560 9.945873 5.638858 7.038922 46 H 2.460554 6.378755 8.540795 5.654808 5.005807 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320131 10.552560 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532144 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042650 7.130993 5.283539 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322479 8.409752 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489957 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592661 4.909102 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353908 7.006904 42 H 4.941145 2.866207 3.708797 6.203543 5.551298 43 H 4.942766 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752560 8.532903 6.953678 4.842991 46 H 4.581351 5.543492 6.331371 4.472238 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833653 8.699382 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401358 4.127915 6.923522 4.113616 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287156 9.147581 25 C 4.566206 4.128954 7.413986 5.155741 4.760373 26 C 9.123563 9.107738 2.503405 10.489832 10.477927 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555849 4.933736 36 H 3.349694 2.966041 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550461 38 H 3.973921 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307299 4.621232 7.160112 3.950651 5.121864 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447493 4.658551 8.147610 5.912386 5.173678 45 H 9.206791 9.460040 2.733649 10.582459 10.810951 46 H 7.468713 6.705640 2.674490 8.703320 8.042702 47 H 11.247788 11.132234 4.647639 12.615165 12.512765 48 H 9.894482 8.925786 4.628870 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663843 5.218621 8.240857 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261217 27 C 8.379150 3.777843 9.802797 1.404032 8.284848 28 C 10.111630 4.392845 12.196991 2.426376 10.191835 29 C 9.574004 4.954290 11.044420 2.426678 9.309574 30 C 10.387380 5.210117 12.189878 2.806850 10.221501 31 C 11.661012 6.609103 13.463825 4.230265 11.360633 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433255 5.189380 6.035043 4.135253 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949922 5.809744 4.299431 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295837 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226884 39 H 4.612226 7.203450 3.373450 7.386033 4.188986 40 H 4.580897 8.529222 2.162871 10.014058 5.866170 41 H 5.566475 9.384011 2.144896 9.807552 5.255285 42 H 1.081392 6.871799 4.810558 8.371954 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763711 8.848843 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476080 46 H 7.860295 4.051100 8.925171 2.148091 7.682233 47 H 10.907132 5.049339 13.172447 3.409734 11.037113 48 H 10.010304 5.899637 11.225781 3.410383 9.555904 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391004 33 H 5.746236 5.232932 6.893497 6.470552 7.216640 34 H 6.978748 6.630211 8.243288 7.949884 8.682475 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527506 5.375435 7.590391 6.621019 7.638763 38 H 6.927909 5.493323 7.831220 6.589767 7.690649 39 H 8.742518 7.056205 9.650284 8.145992 9.392191 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164991 9.507456 12.113428 10.597359 11.862706 42 H 9.275034 8.864435 10.475330 10.112718 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761782 10.700651 9.684689 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487164 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464485 39 H 10.550664 4.310622 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013254 5.809567 6.567533 6.204944 5.485712 42 H 12.184127 4.674073 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679566 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822408 6.886262 6.743325 46 H 4.593947 5.574520 4.861667 6.218389 3.671027 47 H 2.674325 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048687 7.041220 8.551432 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479455 6.245566 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269997 4.180370 43 H 6.856123 5.696425 6.559554 8.254945 9.368411 44 H 7.139460 8.291782 3.748841 4.557408 6.651522 45 H 8.034284 6.818254 7.356714 9.205901 11.167298 46 H 5.409358 4.673333 4.710945 6.088203 9.580725 47 H 9.744485 8.545446 8.813019 10.686978 13.296084 48 H 7.740087 6.971233 6.776926 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572421 9.170739 2.215658 10.156766 0.000000 46 H 8.519711 8.394409 4.799358 8.135875 4.297713 47 H 13.148645 11.230419 4.669997 11.550431 2.454574 48 H 10.575238 10.625101 6.335720 9.833298 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882806418 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1332 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1627 1463. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000340 -0.000004206 -0.000002139 2 9 -0.000000233 -0.000003037 -0.000002135 3 9 0.000000281 0.000002011 -0.000002577 4 8 0.000000135 0.000001867 0.000000697 5 7 -0.000000218 -0.000001544 0.000003019 6 7 -0.000000072 -0.000000270 -0.000001220 7 7 -0.000000206 0.000000225 0.000004382 8 7 -0.000000398 -0.000001605 0.000005087 9 7 0.000000301 0.000003337 0.000002556 10 6 0.000000019 0.000000019 -0.000000273 11 6 0.000000101 -0.000000484 -0.000002347 12 6 -0.000000199 -0.000001941 0.000001321 13 6 0.000000107 0.000000568 -0.000000920 14 6 0.000000298 0.000001517 -0.000003848 15 6 -0.000000158 -0.000001400 -0.000001849 16 6 -0.000000018 -0.000000992 -0.000001788 17 6 0.000000310 0.000002667 -0.000000638 18 6 0.000000051 -0.000001526 -0.000000808 19 6 0.000000037 -0.000000553 -0.000002368 20 6 0.000000359 0.000003183 -0.000001205 21 6 -0.000000442 -0.000002640 0.000003520 22 6 -0.000000352 -0.000003722 -0.000001212 23 6 0.000000233 0.000001549 -0.000002017 24 6 -0.000000006 -0.000000524 -0.000000101 25 6 -0.000000106 -0.000000013 0.000005567 26 6 -0.000000322 -0.000001791 0.000000272 27 6 0.000000132 0.000001716 0.000000327 28 6 -0.000000174 -0.000000828 0.000001251 29 6 0.000000055 0.000002709 0.000000748 30 6 0.000000116 0.000001476 0.000001300 31 6 0.000000287 0.000002526 0.000001959 32 1 -0.000000040 -0.000001753 -0.000003287 33 1 -0.000000308 -0.000001995 0.000001994 34 1 -0.000000366 -0.000003413 0.000000485 35 1 0.000000389 0.000002771 -0.000003038 36 1 0.000000382 0.000002139 -0.000004293 37 1 0.000000308 0.000001076 -0.000005384 38 1 0.000000129 0.000001972 0.000002160 39 1 0.000000397 0.000003911 0.000000012 40 1 -0.000000070 -0.000001822 -0.000003023 41 1 0.000000522 0.000004810 -0.000000966 42 1 -0.000000518 -0.000004104 0.000002628 43 1 -0.000000472 -0.000005065 -0.000001029 44 1 -0.000000139 0.000001264 0.000006817 45 1 -0.000000340 -0.000003520 0.000000094 46 1 0.000000300 0.000002705 -0.000000146 47 1 -0.000000192 -0.000001763 0.000001339 48 1 0.000000439 0.000004493 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006817 RMS 0.000002061 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 0.000000028 Search for a local minimum. Step number 99 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 21 99 Trust test= 0.00D+00 RLast= 7.31D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -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 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 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00234 0.00295 0.00417 0.00552 Eigenvalues --- 0.00731 0.00980 0.01356 0.01430 0.01528 Eigenvalues --- 0.01580 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02431 Eigenvalues --- 0.02467 0.02499 0.02867 0.03827 0.04020 Eigenvalues --- 0.04917 0.05009 0.05179 0.05487 0.05629 Eigenvalues --- 0.05678 0.05862 0.06567 0.06839 0.07096 Eigenvalues --- 0.07972 0.08131 0.08434 0.09290 0.12625 Eigenvalues --- 0.14321 0.14619 0.15559 0.15975 0.15999 Eigenvalues --- 0.16002 0.16009 0.16015 0.16028 0.16031 Eigenvalues --- 0.16058 0.16094 0.16188 0.16402 0.17350 Eigenvalues --- 0.17754 0.19397 0.19503 0.20392 0.21867 Eigenvalues --- 0.22472 0.22749 0.23276 0.23803 0.23946 Eigenvalues --- 0.24302 0.24375 0.24857 0.24964 0.25005 Eigenvalues --- 0.25120 0.25723 0.25998 0.26685 0.27067 Eigenvalues --- 0.27772 0.29239 0.29544 0.30526 0.31981 Eigenvalues --- 0.32524 0.32967 0.33877 0.34211 0.34470 Eigenvalues --- 0.34526 0.34575 0.34608 0.35049 0.35319 Eigenvalues --- 0.35376 0.35393 0.35427 0.35548 0.35607 Eigenvalues --- 0.35662 0.35912 0.35953 0.36232 0.36760 Eigenvalues --- 0.37295 0.41699 0.41912 0.42221 0.42733 Eigenvalues --- 0.43201 0.44241 0.44993 0.45493 0.46303 Eigenvalues --- 0.46672 0.46771 0.46931 0.47399 0.47612 Eigenvalues --- 0.48018 0.48512 0.48885 0.50677 0.51465 Eigenvalues --- 0.52515 0.53112 0.55103 0.55331 0.60217 Eigenvalues --- 0.62551 0.63551 1.22119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.57004449D-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= 1.31707068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000307 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 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-0.00000 3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13937 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.376449D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457130 2.590299 2 9 0 -3.561218 -1.044536 1.720197 3 9 0 -6.948469 -0.992501 -1.519587 4 8 0 -0.807966 0.396978 -1.196143 5 7 0 -2.255499 1.996878 0.865948 6 7 0 1.600500 -1.023719 0.196345 7 7 0 -2.029991 2.790303 -0.216728 8 7 0 -3.936930 3.410365 0.845891 9 7 0 8.793500 0.589421 -1.734733 10 6 0 -1.523647 -0.146202 -0.106727 11 6 0 -0.842412 -1.501571 0.249884 12 6 0 -1.426839 0.829495 1.088579 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411119 -0.971224 15 6 0 0.517002 -1.309898 0.857777 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439742 -0.164641 -1.786895 18 6 0 2.689729 -0.895493 1.030517 19 6 0 -5.271989 -1.033546 0.123074 20 6 0 -4.766595 -0.363460 -2.154538 21 6 0 -3.398355 2.372215 1.469228 22 6 0 2.417463 -1.094120 2.365326 23 6 0 -5.661035 -0.795931 -1.187260 24 6 0 3.997933 -0.576518 0.456187 25 6 0 -3.067699 3.617780 -0.173471 26 6 0 5.138159 -0.428326 1.262852 27 6 0 4.130931 -0.412523 -0.931877 28 6 0 6.369391 -0.129016 0.707638 29 6 0 5.357840 -0.113198 -1.499511 30 6 0 6.490292 0.031069 -0.682842 31 6 0 7.754768 0.337873 -1.259977 32 1 0 -1.481427 -1.970428 1.006731 33 1 0 -0.386719 1.149852 1.197311 34 1 0 -1.753142 0.369436 2.022096 35 1 0 -0.119315 -1.965822 -1.733877 36 1 0 -1.751780 -2.572783 -1.400851 37 1 0 -0.343379 -3.382354 -0.695413 38 1 0 -1.066911 1.333382 -1.264871 39 1 0 -2.718393 0.168889 -2.525223 40 1 0 -5.976046 -1.367667 0.874753 41 1 0 -5.107010 -0.188738 -3.168409 42 1 0 -3.781571 1.871227 2.347616 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188796 4.403064 -0.906438 45 1 0 5.064397 -0.547694 2.339267 46 1 0 3.252314 -0.524473 -1.557675 47 1 0 7.243062 -0.017184 1.340813 48 1 0 5.449595 0.010655 -2.573436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498562 4.261854 6.304050 0.000000 5 N 4.899376 3.418310 6.054017 2.984501 0.000000 6 N 2.573581 5.381997 8.719533 3.123797 4.943793 7 N 5.806092 4.560957 6.340226 2.860175 1.361090 8 N 6.986249 4.555405 5.835245 4.800086 2.196716 9 N 9.349465 12.932340 15.822716 9.618486 11.437869 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503032 2.909726 6.372644 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988495 4.118120 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290645 9.970321 4.343083 5.731333 19 C 6.531898 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763887 3.429825 5.732158 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774634 25 C 6.932057 5.056356 6.174714 4.065196 2.089829 26 C 4.688126 8.733157 12.415588 6.487232 7.791362 27 C 4.985196 8.161011 11.110125 5.011770 7.058603 28 C 6.063033 10.023994 13.530393 7.444159 8.884436 29 C 6.297778 9.528037 12.337698 6.194309 8.246862 30 C 6.763945 10.390591 13.503634 7.325431 9.096813 31 C 8.182725 11.783210 14.765584 8.563176 10.367125 32 H 2.792925 2.385758 6.101407 3.303152 4.044567 33 H 3.170872 3.894379 7.418071 2.544188 2.078363 34 H 3.159271 2.315080 6.433491 3.354278 2.058545 35 H 4.442131 4.962468 6.901494 2.519171 5.198592 36 H 4.846536 3.917977 5.432951 3.122847 5.125808 37 H 3.965152 4.653499 7.072331 3.840563 5.918630 38 H 5.098156 4.559242 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952789 2.578873 2.611364 5.840517 5.016245 41 H 8.319083 5.198109 2.599157 4.765992 5.402228 42 H 5.636791 2.990633 5.760681 4.855303 2.130734 43 H 2.444027 6.817380 11.098109 6.060508 6.588798 44 H 7.884879 6.059229 6.604786 4.669154 3.130835 45 H 4.405428 8.662063 12.625274 6.919261 7.888370 46 H 4.927606 7.578861 10.211585 4.179193 6.524351 47 H 6.756441 10.859643 14.509744 8.451433 9.721347 48 H 7.127399 10.037104 12.483145 6.418976 8.668501 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148820 13.292149 0.000000 10 C 3.259169 2.981869 4.402339 10.470677 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659954 2.431540 3.608372 10.605851 1.545998 13 C 4.680331 3.328749 4.134559 11.885783 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138375 4.253063 12.993422 2.566595 17 C 5.484094 3.631048 4.467598 12.256571 2.548475 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024722 4.696082 14.280177 3.858789 20 C 6.819273 4.603295 4.892104 13.600015 3.841542 21 C 6.175852 2.211259 1.325280 12.731263 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452589 6.937158 8.888710 5.399724 5.566856 25 C 6.593357 1.327941 1.355612 12.340848 4.068920 26 C 3.742588 7.995693 9.862386 4.835582 6.806981 27 C 2.837169 6.980437 9.103040 4.836116 5.720669 28 C 4.878959 8.940162 10.898009 3.515343 7.934956 29 C 4.221679 8.040889 10.213186 3.514651 7.021096 30 C 5.078939 8.968047 11.067233 2.592875 8.036576 31 C 6.469144 10.141218 12.270725 1.169459 9.362334 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110527 2.718627 4.223437 9.653362 2.161683 34 H 4.064623 3.309015 3.924238 11.197939 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499295 6.754317 11.014261 2.759547 37 H 3.183875 6.416813 7.837746 10.016873 3.494605 38 H 3.847877 2.036847 4.123856 9.899594 1.933668 39 H 5.242335 3.560177 4.832848 11.546662 2.715847 40 H 7.614630 5.835358 5.195038 15.125446 4.720079 41 H 7.550461 5.201457 5.516996 13.995898 4.713407 42 H 6.478840 3.238610 2.155982 13.283110 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321438 2.102266 2.148445 12.601800 4.909997 45 H 4.100889 8.246555 9.945868 5.638858 7.038920 46 H 2.460554 6.378764 8.540803 5.654808 5.005811 47 H 5.844778 9.813126 11.704071 3.497258 8.886349 48 H 4.853571 8.320140 10.552568 3.495725 7.398335 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822404 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652641 6.155175 21 C 4.798528 2.532145 3.406080 5.983122 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639587 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686680 8.310121 6.611292 4.721901 27 C 5.226541 6.042654 7.130994 5.283537 4.131420 28 C 7.355512 7.864163 9.434607 7.671556 5.972226 29 C 6.590226 7.322482 8.409753 6.556353 5.515669 30 C 7.549008 8.152079 9.487564 7.655856 6.312835 31 C 8.920468 9.489959 10.793055 8.952050 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894108 2.131559 3.592660 4.909102 40 H 5.173257 5.056533 3.427956 5.630722 6.493328 41 H 5.620948 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752556 8.532901 6.953679 4.842991 46 H 4.581351 5.543497 6.331374 4.472236 3.732724 47 H 8.292673 8.714796 10.397279 8.667363 6.866172 48 H 7.060263 7.833658 8.699384 6.854881 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401358 4.127916 6.923523 4.113616 4.742118 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463897 9.287156 9.147580 25 C 4.566206 4.128955 7.413987 5.155741 4.760373 26 C 9.123563 9.107736 2.503404 10.489831 10.477925 27 C 8.195544 7.622833 2.482200 9.482273 8.981274 28 C 10.335559 10.121415 3.772486 11.691091 11.500313 29 C 9.522874 8.802424 3.759234 10.792269 10.148688 30 C 10.524078 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171561 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724657 4.237561 5.202145 35 H 4.539352 3.777869 4.083896 5.555848 4.933734 36 H 3.349693 2.966040 5.334028 4.133215 3.812907 37 H 4.556414 4.597006 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307299 4.621233 7.160113 3.950650 5.121865 43 H 7.561721 8.271440 2.221415 8.914804 9.539527 44 H 5.447493 4.658552 8.147611 5.912386 5.173679 45 H 9.206790 9.460037 2.733649 10.582458 10.810949 46 H 7.468715 6.705642 2.674490 8.703322 8.042703 47 H 11.247787 11.132232 4.647639 12.615164 12.512763 48 H 9.894484 8.925787 4.628870 11.104678 10.231617 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026603 2.531918 9.800241 0.000000 25 C 2.087876 7.663843 5.218622 8.240859 0.000000 26 C 8.986529 3.010135 11.079746 1.404559 9.261215 27 C 8.379155 3.777843 9.802797 1.404032 8.284854 28 C 10.111629 4.392845 12.196990 2.426376 10.191835 29 C 9.574009 4.954290 11.044421 2.426678 9.309580 30 C 10.387383 5.210117 12.189878 2.806850 10.221504 31 C 11.661015 6.609103 13.463825 4.230265 11.360637 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770198 3.893246 34 H 2.650192 4.433255 5.189381 6.035044 4.135252 35 H 6.311145 4.898834 5.690175 4.866033 6.504187 36 H 5.949922 5.809744 4.299430 6.363400 6.446796 37 H 6.865393 4.714487 5.933714 5.295837 7.529689 38 H 3.740335 5.586767 5.064185 5.680000 3.226884 39 H 4.612227 7.203449 3.373450 7.386032 4.188987 40 H 4.580897 8.529223 2.162871 10.014059 5.866170 41 H 5.566477 9.384010 2.144896 9.807551 5.255286 42 H 1.081392 6.871799 4.810558 8.371955 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506092 5.763712 8.848844 1.081007 45 H 8.994499 2.702872 11.293047 2.164293 9.476075 46 H 7.860302 4.051100 8.925172 2.148091 7.682242 47 H 10.907130 5.049339 13.172446 3.409734 11.037110 48 H 10.010311 5.899637 11.225782 3.410383 9.555913 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138716 8.069424 7.517055 8.391004 33 H 5.746235 5.232936 6.893497 6.470556 7.216643 34 H 6.978747 6.630214 8.243288 7.949888 8.682476 35 H 6.243822 4.595709 7.172040 5.786740 6.984207 36 H 7.691897 6.284342 8.739059 7.523695 8.673369 37 H 6.527507 5.375432 7.590392 6.621015 7.638761 38 H 6.927907 5.493327 7.831219 6.589770 7.690650 39 H 8.742516 7.056205 9.650282 8.145992 9.392190 40 H 11.160580 10.311509 12.408546 11.647652 12.640892 41 H 11.164989 9.507456 12.113426 10.597359 11.862705 42 H 9.275033 8.864439 10.475329 10.112723 10.866510 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868451 8.761788 10.700650 9.684696 10.623045 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542914 3.312228 0.000000 34 H 10.058497 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929659 2.487164 4.911738 4.842336 1.770642 38 H 8.877674 4.030776 2.560993 3.493459 3.464485 39 H 10.550663 4.310622 4.500695 4.652960 3.455203 40 H 14.000043 4.536776 6.138609 4.708168 6.439258 41 H 13.013254 5.809567 6.567533 6.204944 5.485710 42 H 12.184130 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679570 6.869987 4.781295 5.187250 7.118221 45 H 4.580052 6.829907 5.822404 6.886259 6.743326 46 H 4.593948 5.574520 4.861674 6.218394 3.671024 47 H 2.674326 8.946702 7.719852 9.030244 8.213130 48 H 2.673213 8.048686 7.041226 8.551436 5.968591 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947232 6.184765 5.997771 4.953095 0.000000 41 H 4.479453 6.245564 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269997 4.180370 43 H 6.856123 5.696425 6.559554 8.254944 9.368412 44 H 7.139460 8.291782 3.748842 4.557409 6.651522 45 H 8.034285 6.818256 7.356711 9.205898 11.167298 46 H 5.409356 4.673328 4.710952 6.088205 9.580726 47 H 9.744485 8.545448 8.813017 10.686975 13.296084 48 H 7.740085 6.971229 6.776932 8.169663 12.013953 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423337 7.520677 0.000000 44 H 5.466324 4.165387 9.284466 0.000000 45 H 11.572418 9.170736 2.215658 10.156761 0.000000 46 H 8.519712 8.394416 4.799358 8.135885 4.297713 47 H 13.148643 11.230418 4.669997 11.550428 2.454574 48 H 10.575239 10.625108 6.335721 9.833307 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594234 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 3101.9882447239 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1197 642. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2070 97. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.71D-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 -0.000000348 -0.000004193 -0.000002055 2 9 -0.000000226 -0.000003056 -0.000002096 3 9 0.000000324 0.000002019 -0.000002565 4 8 0.000000176 0.000001857 0.000000708 5 7 -0.000000269 -0.000001627 0.000003095 6 7 0.000000037 -0.000000255 -0.000001249 7 7 -0.000000139 0.000000244 0.000004354 8 7 -0.000000300 -0.000001698 0.000005078 9 7 0.000000270 0.000003339 0.000002572 10 6 0.000000031 0.000000057 -0.000000326 11 6 0.000000051 -0.000000489 -0.000002413 12 6 -0.000000234 -0.000001905 0.000001279 13 6 0.000000093 0.000000580 -0.000000930 14 6 0.000000294 0.000001495 -0.000003869 15 6 -0.000000054 -0.000001402 -0.000001824 16 6 -0.000000062 -0.000000987 -0.000001781 17 6 0.000000271 0.000002666 -0.000000678 18 6 -0.000000147 -0.000001538 -0.000000810 19 6 0.000000046 -0.000000552 -0.000002367 20 6 0.000000356 0.000003178 -0.000001174 21 6 -0.000000458 -0.000002580 0.000003489 22 6 -0.000000334 -0.000003743 -0.000001201 23 6 0.000000220 0.000001550 -0.000002055 24 6 -0.000000044 -0.000000529 -0.000000101 25 6 -0.000000240 0.000000079 0.000005577 26 6 -0.000000166 -0.000001766 0.000000315 27 6 0.000000195 0.000001740 0.000000165 28 6 -0.000000107 -0.000000785 0.000000943 29 6 0.000000314 0.000002742 0.000000935 30 6 0.000000164 0.000001492 0.000001261 31 6 -0.000000020 0.000002441 0.000002099 32 1 -0.000000063 -0.000001767 -0.000003260 33 1 -0.000000264 -0.000002002 0.000001992 34 1 -0.000000373 -0.000003437 0.000000504 35 1 0.000000395 0.000002784 -0.000003029 36 1 0.000000373 0.000002138 -0.000004290 37 1 0.000000311 0.000001078 -0.000005373 38 1 0.000000106 0.000001962 0.000002192 39 1 0.000000398 0.000003908 0.000000016 40 1 -0.000000070 -0.000001821 -0.000003023 41 1 0.000000525 0.000004811 -0.000000957 42 1 -0.000000498 -0.000004080 0.000002605 43 1 -0.000000474 -0.000005066 -0.000001032 44 1 -0.000000125 0.000001238 0.000006827 45 1 -0.000000365 -0.000003535 0.000000137 46 1 0.000000270 0.000002702 -0.000000135 47 1 -0.000000244 -0.000001773 0.000001335 48 1 0.000000407 0.000004488 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006827 RMS 0.000002061 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 0.000000017 Search for a local minimum. Step number 100 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 21 100 Trust test= 0.00D+00 RLast= 9.51D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -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 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 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00235 0.00293 0.00416 0.00552 Eigenvalues --- 0.00730 0.00980 0.01357 0.01430 0.01528 Eigenvalues --- 0.01580 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02430 Eigenvalues --- 0.02467 0.02500 0.02868 0.03829 0.04020 Eigenvalues --- 0.04918 0.05009 0.05180 0.05487 0.05628 Eigenvalues --- 0.05679 0.05861 0.06567 0.06838 0.07097 Eigenvalues --- 0.07962 0.08134 0.08432 0.09292 0.12622 Eigenvalues --- 0.14325 0.14639 0.15557 0.15976 0.15999 Eigenvalues --- 0.16002 0.16008 0.16014 0.16027 0.16033 Eigenvalues --- 0.16060 0.16089 0.16191 0.16399 0.17344 Eigenvalues --- 0.17759 0.19397 0.19506 0.20387 0.21871 Eigenvalues --- 0.22471 0.22757 0.23283 0.23802 0.23954 Eigenvalues --- 0.24298 0.24380 0.24850 0.24966 0.25000 Eigenvalues --- 0.25121 0.25727 0.26004 0.26688 0.27053 Eigenvalues --- 0.27772 0.29237 0.29549 0.30527 0.31975 Eigenvalues --- 0.32506 0.32971 0.33869 0.34220 0.34468 Eigenvalues --- 0.34526 0.34575 0.34610 0.35049 0.35319 Eigenvalues --- 0.35376 0.35397 0.35428 0.35548 0.35608 Eigenvalues --- 0.35662 0.35909 0.35952 0.36211 0.36762 Eigenvalues --- 0.37289 0.41733 0.41908 0.42235 0.42730 Eigenvalues --- 0.43225 0.44274 0.44919 0.45496 0.46334 Eigenvalues --- 0.46679 0.46755 0.46953 0.47407 0.47623 Eigenvalues --- 0.48013 0.48513 0.48922 0.50669 0.51486 Eigenvalues --- 0.52514 0.53109 0.55115 0.55322 0.60135 Eigenvalues --- 0.62562 0.63556 1.22189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.77464900D-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= 1.32590647D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 -0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 -0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 0.00000 0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 -0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 -0.00000 -0.00000 1.87579 A24 1.89785 0.00000 0.00000 0.00000 0.00000 1.89786 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 -0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 -0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 -0.00000 0.00000 -0.00000 -0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 0.00000 0.00000 0.00000 0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D2 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 -0.00000 0.00000 -0.00000 -0.00000 3.00415 D9 0.01596 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-1.993951D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044536 1.720198 3 9 0 -6.948470 -0.992500 -1.519584 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029990 2.790302 -0.216732 8 7 0 -3.936928 3.410367 0.845888 9 7 0 8.793499 0.589426 -1.734732 10 6 0 -1.523647 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939266 -0.822877 0.435770 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123077 20 6 0 -4.766597 -0.363460 -2.154537 21 6 0 -3.398353 2.372217 1.469225 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795931 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173475 26 6 0 5.138160 -0.428331 1.262853 27 6 0 4.130930 -0.412517 -0.931876 28 6 0 6.369391 -0.129020 0.707638 29 6 0 5.357838 -0.113191 -1.499509 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754767 0.337877 -1.259975 32 1 0 -1.481427 -1.970428 1.006731 33 1 0 -0.386718 1.149851 1.197309 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751780 -2.572785 -1.400851 37 1 0 -0.343380 -3.382356 -0.695412 38 1 0 -1.066911 1.333380 -1.264873 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107013 -0.188738 -3.168407 42 1 0 -3.781569 1.871230 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188794 4.403062 -0.906443 45 1 0 5.064398 -0.547705 2.339266 46 1 0 3.252312 -0.524462 -1.557673 47 1 0 7.243063 -0.017193 1.340813 48 1 0 5.449593 0.010668 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418311 6.054017 2.984501 0.000000 6 N 2.573581 5.381996 8.719534 3.123797 4.943792 7 N 5.806093 4.560958 6.340226 2.860175 1.361090 8 N 6.986250 4.555407 5.835244 4.800086 2.196716 9 N 9.349465 12.932338 15.822717 9.618484 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503032 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970322 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114654 2.357844 4.143372 4.582589 21 C 5.763888 3.429827 5.732157 4.209024 1.345714 22 C 1.710460 6.013590 10.140195 5.030988 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774632 25 C 6.932058 5.056358 6.174714 4.065196 2.089829 26 C 4.688126 8.733157 12.415589 6.487234 7.791363 27 C 4.985196 8.161009 11.110125 5.011767 7.058597 28 C 6.063033 10.023993 13.530394 7.444160 8.884436 29 C 6.297778 9.528035 12.337698 6.194307 8.246856 30 C 6.763945 10.390589 13.503634 7.325430 9.096810 31 C 8.182724 11.783208 14.765584 8.563175 10.367121 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170873 3.894380 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901496 2.519171 5.198592 36 H 4.846536 3.917978 5.432953 3.122846 5.125808 37 H 3.965152 4.653498 7.072333 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528507 39 H 6.396867 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636791 2.990636 5.760680 4.855303 2.130734 43 H 2.444027 6.817378 11.098109 6.060509 6.588798 44 H 7.884880 6.059230 6.604786 4.669154 3.130835 45 H 4.405428 8.662062 12.625275 6.919264 7.888374 46 H 4.927606 7.578858 10.211585 4.179187 6.524342 47 H 6.756441 10.859643 14.509745 8.451435 9.721349 48 H 7.127399 10.037102 12.483145 6.418972 8.668493 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148815 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253064 12.993421 2.566595 17 C 5.484095 3.631048 4.467597 12.256571 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024723 4.696083 14.280176 3.858789 20 C 6.819274 4.603295 4.892102 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194948 4.979876 14.531088 4.325238 24 C 2.452588 6.937156 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340843 4.068920 26 C 3.742588 7.995695 9.862387 4.835581 6.806982 27 C 2.837169 6.980430 9.103033 4.836116 5.720667 28 C 4.878959 8.940162 10.898009 3.515343 7.934957 29 C 4.221679 8.040882 10.213179 3.514650 7.021094 30 C 5.078938 8.968043 11.067229 2.592875 8.036575 31 C 6.469144 10.141213 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110526 2.718627 4.223437 9.653358 2.161684 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837746 10.016875 3.494605 38 H 3.847877 2.036846 4.123855 9.899592 1.933668 39 H 5.242336 3.560175 4.832846 11.546662 2.715847 40 H 7.614629 5.835359 5.195039 15.125445 4.720079 41 H 7.550462 5.201455 5.516993 13.995899 4.713407 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148445 12.601794 4.909997 45 H 4.100889 8.246561 9.945873 5.638858 7.038922 46 H 2.460554 6.378753 8.540794 5.654808 5.005807 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320130 10.552558 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740861 4.805716 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042649 7.130993 5.283539 4.131420 28 C 7.355512 7.864163 9.434608 7.671556 5.972226 29 C 6.590226 7.322478 8.409752 6.556354 5.515669 30 C 7.549007 8.152076 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426271 5.353909 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752560 8.532903 6.953678 4.842991 46 H 4.581351 5.543491 6.331371 4.472239 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833652 8.699382 6.854883 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401359 4.127915 6.923522 4.113617 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128954 7.413986 5.155742 4.760372 26 C 9.123563 9.107738 2.503404 10.489831 10.477927 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522873 8.802424 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555850 4.933736 36 H 3.349694 2.966041 5.334029 4.133216 3.812909 37 H 4.556414 4.597008 4.285214 5.520690 5.550461 38 H 3.973922 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307300 4.621232 7.160112 3.950651 5.121864 43 H 7.561721 8.271441 2.221414 8.914803 9.539527 44 H 5.447493 4.658550 8.147610 5.912387 5.173677 45 H 9.206791 9.460040 2.733649 10.582459 10.810952 46 H 7.468713 6.705640 2.674490 8.703320 8.042702 47 H 11.247788 11.132234 4.647639 12.615165 12.512766 48 H 9.894482 8.925786 4.628870 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240857 0.000000 26 C 8.986530 3.010135 11.079747 1.404559 9.261216 27 C 8.379149 3.777843 9.802797 1.404032 8.284847 28 C 10.111629 4.392845 12.196991 2.426376 10.191835 29 C 9.574003 4.954289 11.044420 2.426678 9.309573 30 C 10.387379 5.210117 12.189878 2.806850 10.221500 31 C 11.661011 6.609103 13.463825 4.230265 11.360632 32 H 4.769389 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650191 4.433255 5.189380 6.035043 4.135253 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299432 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226884 39 H 4.612226 7.203450 3.373450 7.386033 4.188985 40 H 4.580897 8.529222 2.162871 10.014058 5.866171 41 H 5.566475 9.384011 2.144896 9.807552 5.255284 42 H 1.081392 6.871799 4.810558 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763711 8.848843 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476081 46 H 7.860294 4.051100 8.925171 2.148091 7.682232 47 H 10.907132 5.049339 13.172447 3.409734 11.037113 48 H 10.010303 5.899637 11.225781 3.410383 9.555903 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517055 8.391004 33 H 5.746236 5.232931 6.893497 6.470551 7.216640 34 H 6.978748 6.630211 8.243288 7.949884 8.682474 35 H 6.243821 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527506 5.375436 7.590391 6.621019 7.638763 38 H 6.927909 5.493322 7.831220 6.589766 7.690649 39 H 8.742518 7.056205 9.650285 8.145992 9.392191 40 H 11.160580 10.311508 12.408545 11.647651 12.640892 41 H 11.164991 9.507457 12.113428 10.597359 11.862707 42 H 9.275034 8.864434 10.475329 10.112717 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761781 10.700651 9.684688 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310622 4.500695 4.652960 3.455205 40 H 14.000042 4.536776 6.138609 4.708167 6.439259 41 H 13.013255 5.809567 6.567533 6.204943 5.485713 42 H 12.184126 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679565 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822408 6.886262 6.743325 46 H 4.593947 5.574520 4.861666 6.218389 3.671027 47 H 2.674325 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048687 7.041219 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997772 4.953095 0.000000 41 H 4.479455 6.245566 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269996 4.180371 43 H 6.856123 5.696425 6.559555 8.254945 9.368410 44 H 7.139460 8.291782 3.748841 4.557407 6.651523 45 H 8.034284 6.818253 7.356715 9.205902 11.167298 46 H 5.409358 4.673334 4.710944 6.088203 9.580725 47 H 9.744485 8.545446 8.813020 10.686978 13.296084 48 H 7.740087 6.971234 6.776925 8.169661 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466322 4.165387 9.284467 0.000000 45 H 11.572421 9.170739 2.215658 10.156767 0.000000 46 H 8.519711 8.394409 4.799358 8.135874 4.297713 47 H 13.148645 11.230419 4.669997 11.550431 2.454574 48 H 10.575239 10.625100 6.335720 9.833296 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882950407 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1350 250. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1627 1463. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000339 -0.000004211 -0.000002046 2 9 -0.000000231 -0.000003046 -0.000002095 3 9 0.000000304 0.000002015 -0.000002572 4 8 0.000000161 0.000001856 0.000000695 5 7 -0.000000265 -0.000001593 0.000003089 6 7 0.000000041 -0.000000243 -0.000001221 7 7 -0.000000133 0.000000183 0.000004373 8 7 -0.000000339 -0.000001656 0.000005084 9 7 0.000000207 0.000003321 0.000002603 10 6 0.000000020 0.000000053 -0.000000304 11 6 0.000000026 -0.000000500 -0.000002405 12 6 -0.000000239 -0.000001890 0.000001302 13 6 0.000000103 0.000000571 -0.000000932 14 6 0.000000297 0.000001501 -0.000003862 15 6 -0.000000063 -0.000001390 -0.000001864 16 6 -0.000000036 -0.000000987 -0.000001798 17 6 0.000000287 0.000002666 -0.000000658 18 6 -0.000000141 -0.000001563 -0.000000833 19 6 0.000000033 -0.000000554 -0.000002365 20 6 0.000000369 0.000003180 -0.000001185 21 6 -0.000000415 -0.000002601 0.000003458 22 6 -0.000000335 -0.000003721 -0.000001209 23 6 0.000000233 0.000001555 -0.000002043 24 6 -0.000000071 -0.000000535 -0.000000096 25 6 -0.000000240 0.000000068 0.000005596 26 6 -0.000000195 -0.000001781 0.000000347 27 6 0.000000152 0.000001740 0.000000193 28 6 -0.000000120 -0.000000802 0.000001056 29 6 0.000000207 0.000002736 0.000000858 30 6 0.000000064 0.000001464 0.000001319 31 6 0.000000298 0.000002523 0.000001951 32 1 -0.000000059 -0.000001762 -0.000003260 33 1 -0.000000276 -0.000002005 0.000001991 34 1 -0.000000366 -0.000003431 0.000000505 35 1 0.000000398 0.000002783 -0.000003038 36 1 0.000000375 0.000002141 -0.000004288 37 1 0.000000311 0.000001078 -0.000005375 38 1 0.000000111 0.000001968 0.000002168 39 1 0.000000398 0.000003911 0.000000014 40 1 -0.000000069 -0.000001822 -0.000003021 41 1 0.000000523 0.000004810 -0.000000960 42 1 -0.000000505 -0.000004093 0.000002604 43 1 -0.000000478 -0.000005066 -0.000001030 44 1 -0.000000126 0.000001244 0.000006827 45 1 -0.000000357 -0.000003525 0.000000122 46 1 0.000000283 0.000002697 -0.000000135 47 1 -0.000000221 -0.000001769 0.000001350 48 1 0.000000416 0.000004486 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006827 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000010 Search for a local minimum. Step number 101 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -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 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 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 0 Eigenvalues --- 0.00132 0.00234 0.00294 0.00417 0.00555 Eigenvalues --- 0.00732 0.00983 0.01355 0.01430 0.01530 Eigenvalues --- 0.01582 0.01806 0.01919 0.02030 0.02042 Eigenvalues --- 0.02102 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02173 0.02195 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02432 Eigenvalues --- 0.02467 0.02498 0.02874 0.03830 0.04032 Eigenvalues --- 0.04915 0.05010 0.05177 0.05488 0.05628 Eigenvalues --- 0.05677 0.05857 0.06565 0.06840 0.07097 Eigenvalues --- 0.07973 0.08134 0.08427 0.09291 0.12620 Eigenvalues --- 0.14336 0.14619 0.15524 0.15977 0.15999 Eigenvalues --- 0.16002 0.16008 0.16014 0.16027 0.16034 Eigenvalues --- 0.16060 0.16089 0.16188 0.16403 0.17350 Eigenvalues --- 0.17754 0.19372 0.19505 0.20401 0.21874 Eigenvalues --- 0.22474 0.22759 0.23275 0.23802 0.23952 Eigenvalues --- 0.24297 0.24376 0.24849 0.24966 0.24999 Eigenvalues --- 0.25128 0.25743 0.26008 0.26672 0.27058 Eigenvalues --- 0.27791 0.29260 0.29550 0.30522 0.32000 Eigenvalues --- 0.32497 0.33018 0.33863 0.34220 0.34471 Eigenvalues --- 0.34526 0.34580 0.34610 0.35054 0.35321 Eigenvalues --- 0.35376 0.35395 0.35428 0.35548 0.35607 Eigenvalues --- 0.35662 0.35911 0.35953 0.36228 0.36760 Eigenvalues --- 0.37276 0.41728 0.41855 0.42241 0.42762 Eigenvalues --- 0.43220 0.44248 0.44939 0.45500 0.46332 Eigenvalues --- 0.46677 0.46798 0.46947 0.47405 0.47617 Eigenvalues --- 0.48015 0.48522 0.48939 0.50693 0.51474 Eigenvalues --- 0.52498 0.53118 0.55077 0.55351 0.60169 Eigenvalues --- 0.62617 0.63566 1.22219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.96284349D-14. 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= 1.32414365D-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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.881050D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561218 -1.044535 1.720198 3 9 0 -6.948469 -0.992500 -1.519586 4 8 0 -0.807966 0.396977 -1.196144 5 7 0 -2.255498 1.996878 0.865946 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029991 2.790302 -0.216731 8 7 0 -3.936930 3.410366 0.845889 9 7 0 8.793499 0.589425 -1.734732 10 6 0 -1.523646 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398355 2.372216 1.469226 22 6 0 2.417463 -1.094120 2.365326 23 6 0 -5.661036 -0.795931 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067698 3.617780 -0.173473 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130931 -0.412519 -0.931876 28 6 0 6.369391 -0.129019 0.707638 29 6 0 5.357838 -0.113193 -1.499510 30 6 0 6.490292 0.031070 -0.682842 31 6 0 7.754767 0.337875 -1.259976 32 1 0 -1.481427 -1.970428 1.006731 33 1 0 -0.386718 1.149852 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751780 -2.572784 -1.400851 37 1 0 -0.343380 -3.382355 -0.695412 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718393 0.168887 -2.525223 40 1 0 -5.976046 -1.367666 0.874754 41 1 0 -5.107011 -0.188739 -3.168408 42 1 0 -3.781570 1.871229 2.347615 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188796 4.403062 -0.906441 45 1 0 5.064398 -0.547702 2.339266 46 1 0 3.252313 -0.524466 -1.557674 47 1 0 7.243063 -0.017190 1.340813 48 1 0 5.449593 0.010663 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943793 7 N 5.806093 4.560957 6.340225 2.860175 1.361090 8 N 6.986249 4.555405 5.835243 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618485 11.437867 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503032 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290645 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114654 2.357844 4.143372 4.582590 21 C 5.763887 3.429825 5.732157 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932058 5.056355 6.174713 4.065196 2.089829 26 C 4.688126 8.733157 12.415589 6.487234 7.791363 27 C 4.985196 8.161010 11.110125 5.011768 7.058599 28 C 6.063033 10.023993 13.530393 7.444160 8.884437 29 C 6.297778 9.528036 12.337698 6.194308 8.246858 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182725 11.783209 14.765584 8.563175 10.367123 32 H 2.792925 2.385758 6.101407 3.303152 4.044567 33 H 3.170873 3.894379 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901495 2.519171 5.198592 36 H 4.846536 3.917978 5.432953 3.122846 5.125808 37 H 3.965152 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952788 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636791 2.990633 5.760680 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059228 6.604785 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919263 7.888373 46 H 4.927606 7.578859 10.211585 4.179189 6.524345 47 H 6.756441 10.859643 14.509745 8.451435 9.721349 48 H 7.127399 10.037103 12.483144 6.418973 8.668496 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148818 13.292146 0.000000 10 C 3.259168 2.981869 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605849 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138375 4.253062 12.993422 2.566595 17 C 5.484094 3.631048 4.467597 12.256571 2.548475 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024721 4.696081 14.280176 3.858789 20 C 6.819274 4.603295 4.892103 13.600015 3.841542 21 C 6.175852 2.211259 1.325280 12.731261 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194948 4.979875 14.531088 4.325238 24 C 2.452588 6.937158 8.888709 5.399724 5.566855 25 C 6.593357 1.327941 1.355612 12.340846 4.068920 26 C 3.742588 7.995695 9.862387 4.835582 6.806982 27 C 2.837169 6.980433 9.103036 4.836116 5.720667 28 C 4.878959 8.940163 10.898009 3.515343 7.934957 29 C 4.221679 8.040885 10.213182 3.514651 7.021094 30 C 5.078938 8.968045 11.067231 2.592875 8.036575 31 C 6.469144 10.141215 12.270723 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110527 2.718627 4.223437 9.653359 2.161684 34 H 4.064622 3.309015 3.924237 11.197937 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499294 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016875 3.494605 38 H 3.847877 2.036847 4.123856 9.899593 1.933668 39 H 5.242336 3.560176 4.832847 11.546662 2.715847 40 H 7.614630 5.835357 5.195037 15.125446 4.720079 41 H 7.550461 5.201456 5.516994 13.995898 4.713406 42 H 6.478839 3.238610 2.155982 13.283108 3.897697 43 H 3.361847 7.264603 8.657271 7.724531 5.755564 44 H 7.321438 2.102266 2.148444 12.601797 4.909997 45 H 4.100889 8.246560 9.945872 5.638858 7.038922 46 H 2.460554 6.378757 8.540797 5.654808 5.005808 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320134 10.552562 3.495725 7.398333 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042651 7.130993 5.283538 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322479 8.409752 6.556354 5.515669 30 C 7.549007 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489957 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752559 8.532903 6.953678 4.842991 46 H 4.581351 5.543493 6.331372 4.472238 3.732724 47 H 8.292673 8.714797 10.397280 8.667363 6.866172 48 H 7.060263 7.833654 8.699383 6.854882 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127915 6.923522 4.113615 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287156 9.147581 25 C 4.566205 4.128954 7.413987 5.155740 4.760372 26 C 9.123563 9.107738 2.503404 10.489831 10.477926 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966040 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307298 4.621232 7.160112 3.950650 5.121864 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447492 4.658551 8.147611 5.912385 5.173677 45 H 9.206791 9.460039 2.733649 10.582459 10.810951 46 H 7.468713 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615165 12.512765 48 H 9.894483 8.925786 4.628871 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240858 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261217 27 C 8.379151 3.777843 9.802797 1.404032 8.284850 28 C 10.111630 4.392845 12.196991 2.426376 10.191836 29 C 9.574005 4.954290 11.044420 2.426678 9.309576 30 C 10.387381 5.210117 12.189878 2.806850 10.221502 31 C 11.661013 6.609103 13.463825 4.230265 11.360635 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650192 4.433255 5.189380 6.035043 4.135252 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949922 5.809744 4.299431 6.363400 6.446796 37 H 6.865393 4.714487 5.933715 5.295837 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226884 39 H 4.612227 7.203450 3.373450 7.386032 4.188986 40 H 4.580896 8.529222 2.162871 10.014058 5.866169 41 H 5.566476 9.384010 2.144896 9.807552 5.255285 42 H 1.081392 6.871799 4.810558 8.371954 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848844 1.081007 45 H 8.994502 2.702872 11.293048 2.164293 9.476080 46 H 7.860297 4.051100 8.925171 2.148091 7.682236 47 H 10.907132 5.049339 13.172447 3.409734 11.037113 48 H 10.010306 5.899637 11.225781 3.410383 9.555907 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517055 8.391004 33 H 5.746236 5.232933 6.893497 6.470553 7.216641 34 H 6.978747 6.630212 8.243288 7.949885 8.682475 35 H 6.243822 4.595709 7.172040 5.786741 6.984208 36 H 7.691896 6.284343 8.739058 7.523696 8.673370 37 H 6.527506 5.375434 7.590391 6.621018 7.638762 38 H 6.927909 5.493324 7.831220 6.589768 7.690650 39 H 8.742517 7.056205 9.650283 8.145991 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507456 12.113427 10.597359 11.862706 42 H 9.275034 8.864436 10.475330 10.112719 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761784 10.700652 9.684692 10.623043 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487163 4.911738 4.842336 1.770642 38 H 8.877673 4.030776 2.560993 3.493459 3.464484 39 H 10.550663 4.310621 4.500695 4.652960 3.455203 40 H 14.000042 4.536776 6.138609 4.708167 6.439259 41 H 13.013254 5.809567 6.567533 6.204944 5.485711 42 H 12.184127 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679568 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822407 6.886261 6.743325 46 H 4.593948 5.574520 4.861668 6.218391 3.671026 47 H 2.674326 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048687 7.041221 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269997 4.180369 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557409 6.651521 45 H 8.034284 6.818254 7.356714 9.205900 11.167298 46 H 5.409357 4.673332 4.710947 6.088203 9.580726 47 H 9.744485 8.545447 8.813019 10.686977 13.296084 48 H 7.740086 6.971232 6.776928 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572420 9.170738 2.215658 10.156766 0.000000 46 H 8.519711 8.394411 4.799358 8.135878 4.297713 47 H 13.148644 11.230419 4.669997 11.550431 2.454574 48 H 10.575238 10.625103 6.335721 9.833301 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882954843 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1627 1463. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2710 1960. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 1 cycles NFock= 1 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000357 -0.000004201 -0.000002006 2 9 -0.000000226 -0.000003056 -0.000002080 3 9 0.000000288 0.000002013 -0.000002573 4 8 0.000000181 0.000001870 0.000000704 5 7 -0.000000338 -0.000001603 0.000003123 6 7 0.000000055 -0.000000247 -0.000001222 7 7 -0.000000100 0.000000148 0.000004422 8 7 -0.000000338 -0.000001667 0.000005079 9 7 0.000000150 0.000003308 0.000002627 10 6 -0.000000006 0.000000064 -0.000000310 11 6 -0.000000003 -0.000000500 -0.000002433 12 6 -0.000000272 -0.000001841 0.000001287 13 6 0.000000071 0.000000568 -0.000000958 14 6 0.000000297 0.000001491 -0.000003873 15 6 0.000000011 -0.000001385 -0.000001886 16 6 -0.000000011 -0.000000973 -0.000001834 17 6 0.000000289 0.000002659 -0.000000632 18 6 -0.000000299 -0.000001566 -0.000000872 19 6 0.000000019 -0.000000561 -0.000002357 20 6 0.000000383 0.000003184 -0.000001180 21 6 -0.000000307 -0.000002654 0.000003450 22 6 -0.000000334 -0.000003748 -0.000001150 23 6 0.000000249 0.000001557 -0.000002054 24 6 -0.000000107 -0.000000539 -0.000000100 25 6 -0.000000285 0.000000129 0.000005561 26 6 -0.000000003 -0.000001745 0.000000415 27 6 0.000000218 0.000001763 0.000000011 28 6 -0.000000047 -0.000000748 0.000000698 29 6 0.000000504 0.000002770 0.000001049 30 6 0.000000091 0.000001474 0.000001305 31 6 0.000000018 0.000002452 0.000002081 32 1 -0.000000062 -0.000001766 -0.000003251 33 1 -0.000000265 -0.000002010 0.000001991 34 1 -0.000000357 -0.000003436 0.000000495 35 1 0.000000396 0.000002785 -0.000003031 36 1 0.000000379 0.000002141 -0.000004286 37 1 0.000000313 0.000001076 -0.000005371 38 1 0.000000114 0.000001949 0.000002183 39 1 0.000000385 0.000003904 0.000000021 40 1 -0.000000072 -0.000001824 -0.000003017 41 1 0.000000519 0.000004810 -0.000000959 42 1 -0.000000507 -0.000004073 0.000002597 43 1 -0.000000454 -0.000005066 -0.000001009 44 1 -0.000000126 0.000001247 0.000006819 45 1 -0.000000389 -0.000003544 0.000000166 46 1 0.000000244 0.000002696 -0.000000125 47 1 -0.000000284 -0.000001786 0.000001354 48 1 0.000000371 0.000004480 0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006819 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000036 Search for a local minimum. Step number 102 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 Trust test= 0.00D+00 RLast= 4.08D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 -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 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00133 0.00233 0.00292 0.00416 0.00550 Eigenvalues --- 0.00734 0.00989 0.01354 0.01430 0.01529 Eigenvalues --- 0.01574 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02431 Eigenvalues --- 0.02466 0.02498 0.02865 0.03827 0.04039 Eigenvalues --- 0.04916 0.05005 0.05190 0.05489 0.05628 Eigenvalues --- 0.05676 0.05853 0.06568 0.06819 0.07097 Eigenvalues --- 0.07994 0.08135 0.08429 0.09294 0.12611 Eigenvalues --- 0.14357 0.14586 0.15546 0.15979 0.15999 Eigenvalues --- 0.16002 0.16008 0.16014 0.16027 0.16035 Eigenvalues --- 0.16060 0.16099 0.16193 0.16402 0.17352 Eigenvalues --- 0.17754 0.19267 0.19468 0.20328 0.21881 Eigenvalues --- 0.22471 0.22766 0.23276 0.23799 0.23941 Eigenvalues --- 0.24289 0.24386 0.24856 0.24967 0.24999 Eigenvalues --- 0.25119 0.25738 0.26014 0.26684 0.27074 Eigenvalues --- 0.27795 0.29265 0.29547 0.30501 0.32042 Eigenvalues --- 0.32548 0.33053 0.33860 0.34233 0.34478 Eigenvalues --- 0.34526 0.34582 0.34603 0.35055 0.35325 Eigenvalues --- 0.35376 0.35392 0.35429 0.35549 0.35609 Eigenvalues --- 0.35662 0.35913 0.35952 0.36234 0.36766 Eigenvalues --- 0.37353 0.41679 0.41871 0.42238 0.42758 Eigenvalues --- 0.43252 0.44512 0.44893 0.45511 0.46306 Eigenvalues --- 0.46668 0.46777 0.46935 0.47438 0.47638 Eigenvalues --- 0.48024 0.48481 0.48980 0.50752 0.51471 Eigenvalues --- 0.52508 0.53123 0.55020 0.55376 0.60284 Eigenvalues --- 0.62697 0.63614 1.22181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.08353494D-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= 1.32652924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 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3.13655 D84 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D85 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D86 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 D87 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D88 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13589 0.00000 0.00000 0.00001 0.00001 3.13590 D90 -0.00609 0.00000 0.00000 0.00001 0.00001 -0.00608 D91 -0.01012 0.00000 0.00000 0.00001 0.00001 -0.01011 D92 3.13108 0.00000 0.00000 0.00001 0.00001 3.13109 D93 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D94 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13970 0.00000 0.00000 -0.00000 -0.00000 3.13970 D98 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D102 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? 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=-6.063430D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457129 2.590301 2 9 0 -3.561218 -1.044535 1.720198 3 9 0 -6.948469 -0.992502 -1.519586 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255498 1.996879 0.865944 6 7 0 1.600500 -1.023718 0.196347 7 7 0 -2.029991 2.790302 -0.216733 8 7 0 -3.936929 3.410368 0.845886 9 7 0 8.793498 0.589426 -1.734733 10 6 0 -1.523647 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249886 12 6 0 -1.426839 0.829496 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411121 -0.971221 15 6 0 0.517002 -1.309898 0.857778 16 6 0 -3.939267 -0.822877 0.435770 17 6 0 -3.439742 -0.164644 -1.786895 18 6 0 2.689729 -0.895493 1.030519 19 6 0 -5.271989 -1.033546 0.123076 20 6 0 -4.766595 -0.363463 -2.154538 21 6 0 -3.398354 2.372218 1.469225 22 6 0 2.417464 -1.094119 2.365328 23 6 0 -5.661035 -0.795933 -1.187259 24 6 0 3.997933 -0.576518 0.456188 25 6 0 -3.067698 3.617780 -0.173476 26 6 0 5.138162 -0.428339 1.262852 27 6 0 4.130928 -0.412509 -0.931875 28 6 0 6.369394 -0.129028 0.707636 29 6 0 5.357836 -0.113184 -1.499509 30 6 0 6.490291 0.031070 -0.682842 31 6 0 7.754766 0.337876 -1.259977 32 1 0 -1.481427 -1.970427 1.006733 33 1 0 -0.386719 1.149852 1.197310 34 1 0 -1.753143 0.369438 2.022095 35 1 0 -0.119315 -1.965825 -1.733874 36 1 0 -1.751780 -2.572785 -1.400848 37 1 0 -0.343379 -3.382356 -0.695408 38 1 0 -1.066911 1.333379 -1.264873 39 1 0 -2.718393 0.168885 -2.525224 40 1 0 -5.976046 -1.367667 0.874754 41 1 0 -5.107011 -0.188742 -3.168409 42 1 0 -3.781569 1.871233 2.347614 43 1 0 3.091540 -1.057678 3.209263 44 1 0 -3.188795 4.403062 -0.906446 45 1 0 5.064403 -0.547720 2.339265 46 1 0 3.252309 -0.524449 -1.557671 47 1 0 7.243067 -0.017207 1.340811 48 1 0 5.449589 0.010681 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899378 3.418311 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719533 3.123797 4.943793 7 N 5.806094 4.560958 6.340225 2.860175 1.361090 8 N 6.986251 4.555407 5.835246 4.800086 2.196716 9 N 9.349465 12.932339 15.822715 9.618483 11.437866 10 C 3.770001 2.880339 5.669311 1.412115 2.464648 11 C 2.837431 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909726 6.372643 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735804 3.312272 17 C 6.203070 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290645 9.970321 4.343083 5.731333 19 C 6.531899 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763888 3.429827 5.732159 4.209024 1.345714 22 C 1.710461 6.013591 10.140196 5.030988 5.799913 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774634 25 C 6.932059 5.056357 6.174715 4.065196 2.089829 26 C 4.688127 8.733159 12.415591 6.487237 7.791369 27 C 4.985196 8.161009 11.110123 5.011764 7.058594 28 C 6.063033 10.023995 13.530394 7.444162 8.884442 29 C 6.297778 9.528035 12.337696 6.194304 8.246853 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182724 11.783209 14.765583 8.563174 10.367123 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170874 3.894379 7.418071 2.544188 2.078363 34 H 3.159273 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901494 2.519171 5.198592 36 H 4.846535 3.917977 5.432952 3.122847 5.125808 37 H 3.965151 4.653498 7.072332 3.840563 5.918630 38 H 5.098157 4.559243 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880187 40 H 6.952789 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636792 2.990636 5.760683 4.855304 2.130734 43 H 2.444027 6.817380 11.098110 6.060509 6.588799 44 H 7.884881 6.059230 6.604786 4.669154 3.130835 45 H 4.405428 8.662067 12.625278 6.919268 7.888384 46 H 4.927606 7.578856 10.211581 4.179181 6.524335 47 H 6.756442 10.859646 14.509747 8.451438 9.721357 48 H 7.127399 10.037101 12.483141 6.418967 8.668487 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620402 11.148816 13.292144 0.000000 10 C 3.259168 2.981869 4.402340 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328749 4.134560 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489881 8.878566 2.539430 16 C 5.548574 4.138376 4.253065 12.993421 2.566595 17 C 5.484094 3.631048 4.467599 12.256570 2.548475 18 C 1.377935 6.116902 7.904880 6.863498 4.428013 19 C 6.872886 5.024722 4.696084 14.280176 3.858789 20 C 6.819274 4.603295 4.892105 13.600014 3.841542 21 C 6.175852 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444813 7.935831 7.765220 4.747837 23 C 7.395684 5.194948 4.979878 14.531087 4.325238 24 C 2.452588 6.937158 8.888709 5.399723 5.566856 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995701 9.862394 4.835581 6.806985 27 C 2.837170 6.980426 9.103029 4.836115 5.720665 28 C 4.878959 8.940168 10.898014 3.515342 7.934959 29 C 4.221679 8.040879 10.213175 3.514650 7.021092 30 C 5.078938 8.968045 11.067230 2.592875 8.036575 31 C 6.469143 10.141214 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110527 2.718628 4.223437 9.653359 2.161684 34 H 4.064623 3.309015 3.924237 11.197937 2.202371 35 H 2.751559 5.345386 7.080452 9.271869 2.816164 36 H 4.023483 5.499294 6.754318 11.014262 2.759547 37 H 3.183875 6.416813 7.837747 10.016875 3.494605 38 H 3.847877 2.036846 4.123856 9.899591 1.933668 39 H 5.242336 3.560175 4.832848 11.546661 2.715847 40 H 7.614630 5.835358 5.195041 15.125445 4.720079 41 H 7.550461 5.201455 5.516996 13.995897 4.713407 42 H 6.478840 3.238610 2.155982 13.283107 3.897698 43 H 3.361847 7.264605 8.657272 7.724531 5.755565 44 H 7.321437 2.102266 2.148445 12.601795 4.909997 45 H 4.100890 8.246571 9.945884 5.638858 7.038927 46 H 2.460553 6.378744 8.540785 5.654807 5.005803 47 H 5.844778 9.813137 11.704081 3.497258 8.886353 48 H 4.853571 8.320123 10.552551 3.495725 7.398329 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822404 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895072 18 C 3.667798 4.463754 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841967 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798529 2.532145 3.406081 5.983123 5.409424 22 C 3.907416 4.484312 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639587 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180257 26 C 6.159967 6.686686 8.310124 6.611290 4.721901 27 C 5.226541 6.042647 7.130991 5.283540 4.131420 28 C 7.355512 7.864168 9.434609 7.671555 5.972226 29 C 6.590226 7.322476 8.409750 6.556355 5.515669 30 C 7.549007 8.152078 9.487564 7.655857 6.312835 31 C 8.920467 9.489957 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894287 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173257 5.056533 3.427956 5.630722 6.493328 41 H 5.620949 5.718601 3.426271 5.353908 7.006903 42 H 4.941146 2.866207 3.708799 6.203544 5.551299 43 H 4.942766 5.336149 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752567 8.532907 6.953676 4.842992 46 H 4.581351 5.543485 6.331367 4.472242 3.732724 47 H 8.292673 8.714804 10.397283 8.667360 6.866172 48 H 7.060263 7.833648 8.699379 6.854885 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401360 4.127916 6.923523 4.113618 4.742119 22 C 6.648668 7.239595 1.376698 8.009934 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287157 9.147581 25 C 4.566207 4.128954 7.413987 5.155742 4.760373 26 C 9.123565 9.107740 2.503405 10.489833 10.477928 27 C 8.195542 7.622830 2.482200 9.482271 8.981272 28 C 10.335561 10.121417 3.772486 11.691093 11.500315 29 C 9.522872 8.802421 3.759234 10.792267 10.148685 30 C 10.524077 9.993137 4.270643 11.837827 11.359535 31 C 11.873218 11.218163 5.694047 13.171559 12.572852 32 H 2.771975 3.860079 4.307505 4.003368 4.834077 33 H 4.134271 4.467026 3.698080 5.457753 5.719119 34 H 2.952487 4.199793 4.724658 4.237560 5.202144 35 H 4.539352 3.777870 4.083896 5.555849 4.933735 36 H 3.349693 2.966040 5.334028 4.133215 3.812908 37 H 4.556413 4.597007 4.285214 5.520689 5.550461 38 H 3.973921 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307302 4.621234 7.160113 3.950653 5.121866 43 H 7.561722 8.271441 2.221415 8.914805 9.539527 44 H 5.447493 4.658551 8.147611 5.912387 5.173678 45 H 9.206795 9.460043 2.733649 10.582462 10.810954 46 H 7.468710 6.705635 2.674490 8.703318 8.042698 47 H 11.247790 11.132236 4.647639 12.615167 12.512767 48 H 9.894480 8.925782 4.628871 11.104675 10.231612 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713153 8.830172 0.000000 24 C 8.026603 2.531918 9.800241 0.000000 25 C 2.087876 7.663845 5.218622 8.240858 0.000000 26 C 8.986536 3.010136 11.079749 1.404559 9.261223 27 C 8.379146 3.777843 9.802795 1.404032 8.284843 28 C 10.111634 4.392846 12.196992 2.426376 10.191841 29 C 9.574000 4.954290 11.044418 2.426678 9.309569 30 C 10.387381 5.210117 12.189877 2.806850 10.221502 31 C 11.661012 6.609103 13.463824 4.230265 11.360633 32 H 4.769390 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776654 6.106608 4.770198 3.893247 34 H 2.650191 4.433257 5.189380 6.035045 4.135253 35 H 6.311146 4.898833 5.690176 4.866033 6.504187 36 H 5.949923 5.809744 4.299430 6.363400 6.446796 37 H 6.865394 4.714486 5.933714 5.295837 7.529690 38 H 3.740335 5.586768 5.064185 5.680000 3.226884 39 H 4.612227 7.203450 3.373450 7.386032 4.188986 40 H 4.580899 8.529223 2.162871 10.014059 5.866171 41 H 5.566477 9.384011 2.144896 9.807551 5.255286 42 H 1.081392 6.871800 4.810561 8.371955 3.148959 43 H 7.543915 1.080710 9.798239 2.938109 8.440323 44 H 3.132419 8.506094 5.763712 8.848844 1.081007 45 H 8.994513 2.702872 11.293051 2.164293 9.476092 46 H 7.860286 4.051100 8.925168 2.148091 7.682222 47 H 10.907139 5.049339 13.172449 3.409734 11.037122 48 H 10.010297 5.899637 11.225778 3.410383 9.555895 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714615 3.715230 2.451277 2.450736 1.423415 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746242 5.232928 6.893502 6.470549 7.216641 34 H 6.978752 6.630209 8.243293 7.949883 8.682476 35 H 6.243820 4.595711 7.172038 5.786743 6.984207 36 H 7.691895 6.284345 8.739057 7.523697 8.673370 37 H 6.527503 5.375438 7.590388 6.621021 7.638762 38 H 6.927913 5.493319 7.831223 6.589763 7.690649 39 H 8.742520 7.056202 9.650285 8.145989 9.392190 40 H 11.160582 10.311507 12.408547 11.647650 12.640892 41 H 11.164992 9.507454 12.113429 10.597356 11.862705 42 H 9.275039 8.864432 10.475334 10.112715 10.866508 43 H 2.893656 4.318055 4.226683 5.310433 5.280660 44 H 9.868460 8.761776 10.700657 9.684684 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873861 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542912 3.312227 0.000000 34 H 10.058496 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513670 1.773203 37 H 8.929660 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560994 3.493459 3.464485 39 H 10.550662 4.310622 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013253 5.809567 6.567533 6.204943 5.485711 42 H 12.184127 4.674074 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584695 5.188158 5.963969 44 H 11.679566 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822417 6.886269 6.743323 46 H 4.593947 5.574521 4.861659 6.218385 3.671030 47 H 2.674325 8.946702 7.719861 9.030251 8.213127 48 H 2.673213 8.048687 7.041215 8.551429 5.968595 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116941 4.647604 2.381580 0.000000 40 H 4.947232 6.184765 5.997772 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157947 6.977201 4.550684 5.269998 4.180373 43 H 6.856123 5.696425 6.559555 8.254945 9.368412 44 H 7.139460 8.291782 3.748841 4.557408 6.651523 45 H 8.034282 6.818248 7.356721 9.205904 11.167301 46 H 5.409361 4.673340 4.710936 6.088198 9.580723 47 H 9.744483 8.545442 8.813025 10.686980 13.296086 48 H 7.740089 6.971238 6.776919 8.169656 12.013949 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466323 4.165387 9.284468 0.000000 45 H 11.572423 9.170748 2.215658 10.156778 0.000000 46 H 8.519707 8.394402 4.799359 8.135864 4.297713 47 H 13.148646 11.230426 4.669997 11.550441 2.454574 48 H 10.575234 10.625095 6.335721 9.833287 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935826 0.0605729 0.0594233 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 3101.9882074338 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1332 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1627 1463. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000339 -0.000004198 -0.000002112 2 9 -0.000000234 -0.000003045 -0.000002110 3 9 0.000000301 0.000002014 -0.000002572 4 8 0.000000154 0.000001860 0.000000687 5 7 -0.000000240 -0.000001562 0.000003025 6 7 0.000000009 -0.000000251 -0.000001196 7 7 -0.000000129 0.000000226 0.000004349 8 7 -0.000000385 -0.000001627 0.000005087 9 7 0.000000320 0.000003348 0.000002550 10 6 0.000000026 0.000000025 -0.000000288 11 6 0.000000051 -0.000000475 -0.000002376 12 6 -0.000000217 -0.000001927 0.000001311 13 6 0.000000111 0.000000584 -0.000000920 14 6 0.000000301 0.000001501 -0.000003854 15 6 -0.000000143 -0.000001418 -0.000001854 16 6 -0.000000047 -0.000000989 -0.000001782 17 6 0.000000299 0.000002667 -0.000000658 18 6 0.000000004 -0.000001536 -0.000000814 19 6 0.000000038 -0.000000553 -0.000002366 20 6 0.000000349 0.000003179 -0.000001200 21 6 -0.000000450 -0.000002606 0.000003505 22 6 -0.000000316 -0.000003725 -0.000001234 23 6 0.000000236 0.000001551 -0.000002025 24 6 -0.000000016 -0.000000523 -0.000000089 25 6 -0.000000178 -0.000000003 0.000005607 26 6 -0.000000318 -0.000001798 0.000000291 27 6 0.000000124 0.000001720 0.000000313 28 6 -0.000000174 -0.000000825 0.000001229 29 6 0.000000070 0.000002711 0.000000768 30 6 0.000000121 0.000001481 0.000001291 31 6 0.000000261 0.000002512 0.000001968 32 1 -0.000000050 -0.000001752 -0.000003275 33 1 -0.000000290 -0.000002004 0.000001989 34 1 -0.000000364 -0.000003425 0.000000500 35 1 0.000000395 0.000002779 -0.000003041 36 1 0.000000379 0.000002138 -0.000004290 37 1 0.000000310 0.000001081 -0.000005379 38 1 0.000000109 0.000001965 0.000002177 39 1 0.000000402 0.000003916 0.000000005 40 1 -0.000000067 -0.000001820 -0.000003024 41 1 0.000000523 0.000004811 -0.000000964 42 1 -0.000000513 -0.000004098 0.000002615 43 1 -0.000000488 -0.000005063 -0.000001048 44 1 -0.000000129 0.000001241 0.000006832 45 1 -0.000000341 -0.000003515 0.000000086 46 1 0.000000305 0.000002703 -0.000000139 47 1 -0.000000197 -0.000001764 0.000001357 48 1 0.000000426 0.000004492 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006832 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000027 Search for a local minimum. Step number 103 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 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 -1 -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 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 1 Eigenvalues --- 0.00132 0.00233 0.00294 0.00416 0.00546 Eigenvalues --- 0.00730 0.00991 0.01349 0.01431 0.01525 Eigenvalues --- 0.01573 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02154 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02431 Eigenvalues --- 0.02466 0.02494 0.02846 0.03837 0.04041 Eigenvalues --- 0.04917 0.04998 0.05193 0.05489 0.05629 Eigenvalues --- 0.05676 0.05854 0.06565 0.06804 0.07093 Eigenvalues --- 0.08015 0.08118 0.08435 0.09294 0.12623 Eigenvalues --- 0.14349 0.14590 0.15525 0.15977 0.15999 Eigenvalues --- 0.16002 0.16008 0.16014 0.16028 0.16033 Eigenvalues --- 0.16059 0.16100 0.16188 0.16396 0.17350 Eigenvalues --- 0.17748 0.19093 0.19451 0.20345 0.21877 Eigenvalues --- 0.22471 0.22754 0.23272 0.23801 0.23919 Eigenvalues --- 0.24296 0.24382 0.24857 0.24965 0.25003 Eigenvalues --- 0.25117 0.25732 0.26005 0.26710 0.27040 Eigenvalues --- 0.27794 0.29212 0.29543 0.30506 0.32024 Eigenvalues --- 0.32615 0.33045 0.33813 0.34241 0.34479 Eigenvalues --- 0.34526 0.34559 0.34596 0.35057 0.35324 Eigenvalues --- 0.35376 0.35393 0.35423 0.35548 0.35615 Eigenvalues --- 0.35662 0.35913 0.35953 0.36261 0.36755 Eigenvalues --- 0.37310 0.41689 0.41919 0.42233 0.42760 Eigenvalues --- 0.43253 0.44388 0.45032 0.45523 0.46367 Eigenvalues --- 0.46653 0.46774 0.46911 0.47426 0.47624 Eigenvalues --- 0.48029 0.48483 0.48885 0.50808 0.51441 Eigenvalues --- 0.52522 0.53124 0.55050 0.55391 0.60347 Eigenvalues --- 0.62664 0.63649 1.22105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.16095324D-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= 1.31713354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000579 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 -0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 -0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89785 0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 -0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 -0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 -0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 -0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A47 2.20008 0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 -0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 -0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A58 2.10415 -0.00000 0.00000 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2.09054 0.00000 0.00000 -0.00000 -0.00000 2.09054 A78 2.09279 -0.00000 0.00000 -0.00000 -0.00000 2.09279 A79 2.10067 0.00000 0.00000 0.00000 0.00000 2.10067 A80 2.08973 0.00000 0.00000 -0.00000 -0.00000 2.08973 A81 2.08830 -0.00000 0.00000 -0.00000 -0.00000 2.08830 A82 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A83 2.09781 0.00000 0.00000 0.00000 0.00000 2.09781 A84 3.14210 0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 0.00000 0.00000 0.00000 0.00000 0.00799 D2 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13643 -0.00000 0.00000 0.00000 0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 -0.00000 -0.00000 -2.87903 D6 -0.80396 -0.00000 0.00000 -0.00000 -0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 -0.00000 -0.00000 1.31909 D8 3.00415 -0.00000 0.00000 -0.00000 -0.00000 3.00415 D9 0.01596 0.00000 0.00000 0.00000 0.00000 0.01596 D10 -1.03730 -0.00000 0.00000 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0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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=-5.186646D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561218 -1.044534 1.720198 3 9 0 -6.948470 -0.992499 -1.519585 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996877 0.865946 6 7 0 1.600500 -1.023720 0.196345 7 7 0 -2.029990 2.790302 -0.216730 8 7 0 -3.936929 3.410365 0.845890 9 7 0 8.793499 0.589426 -1.734732 10 6 0 -1.523646 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939267 -0.822875 0.435770 17 6 0 -3.439742 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033544 0.123076 20 6 0 -4.766596 -0.363460 -2.154537 21 6 0 -3.398354 2.372215 1.469227 22 6 0 2.417463 -1.094121 2.365326 23 6 0 -5.661036 -0.795930 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067698 3.617779 -0.173473 26 6 0 5.138159 -0.428328 1.262853 27 6 0 4.130931 -0.412520 -0.931876 28 6 0 6.369391 -0.129017 0.707638 29 6 0 5.357839 -0.113194 -1.499510 30 6 0 6.490292 0.031070 -0.682841 31 6 0 7.754767 0.337876 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386717 1.149851 1.197309 34 1 0 -1.753140 0.369436 2.022095 35 1 0 -0.119315 -1.965824 -1.733877 36 1 0 -1.751781 -2.572784 -1.400851 37 1 0 -0.343380 -3.382355 -0.695412 38 1 0 -1.066911 1.333380 -1.264873 39 1 0 -2.718393 0.168887 -2.525224 40 1 0 -5.976046 -1.367664 0.874755 41 1 0 -5.107011 -0.188739 -3.168408 42 1 0 -3.781569 1.871228 2.347616 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188796 4.403062 -0.906441 45 1 0 5.064397 -0.547699 2.339267 46 1 0 3.252313 -0.524468 -1.557674 47 1 0 7.243062 -0.017187 1.340814 48 1 0 5.449594 0.010661 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418309 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943793 7 N 5.806093 4.560956 6.340225 2.860176 1.361090 8 N 6.986249 4.555403 5.835242 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437866 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372643 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835634 14 C 3.988494 4.118121 6.372761 2.817500 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735803 3.312270 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339876 20 C 7.366535 4.114654 2.357844 4.143372 4.582590 21 C 5.763887 3.429823 5.732156 4.209024 1.345714 22 C 1.710460 6.013590 10.140195 5.030987 5.799911 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932058 5.056354 6.174712 4.065196 2.089829 26 C 4.688126 8.733157 12.415589 6.487233 7.791362 27 C 4.985196 8.161010 11.110125 5.011768 7.058599 28 C 6.063033 10.023993 13.530393 7.444159 8.884435 29 C 6.297778 9.528036 12.337698 6.194308 8.246858 30 C 6.763945 10.390590 13.503634 7.325430 9.096811 31 C 8.182724 11.783208 14.765584 8.563175 10.367122 32 H 2.792925 2.385758 6.101407 3.303152 4.044566 33 H 3.170873 3.894379 7.418070 2.544188 2.078363 34 H 3.159271 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901495 2.519171 5.198592 36 H 4.846536 3.917979 5.432953 3.122846 5.125808 37 H 3.965152 4.653500 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880188 40 H 6.952788 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402228 42 H 5.636790 2.990631 5.760680 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588797 44 H 7.884880 6.059227 6.604784 4.669154 3.130835 45 H 4.405428 8.662062 12.625274 6.919262 7.888371 46 H 4.927606 7.578860 10.211585 4.179190 6.524346 47 H 6.756441 10.859642 14.509745 8.451434 9.721347 48 H 7.127399 10.037103 12.483145 6.418973 8.668496 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148817 13.292145 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835956 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680331 3.328748 4.134558 11.885782 1.529509 14 C 2.976473 5.407151 6.876435 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138374 4.253061 12.993421 2.566595 17 C 5.484094 3.631048 4.467597 12.256571 2.548475 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024721 4.696080 14.280176 3.858789 20 C 6.819274 4.603295 4.892102 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731260 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979875 14.531088 4.325238 24 C 2.452588 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340845 4.068920 26 C 3.742588 7.995694 9.862386 4.835581 6.806982 27 C 2.837170 6.980434 9.103036 4.836116 5.720668 28 C 4.878959 8.940162 10.898008 3.515342 7.934956 29 C 4.221679 8.040885 10.213182 3.514650 7.021095 30 C 5.078938 8.968045 11.067230 2.592875 8.036575 31 C 6.469144 10.141215 12.270722 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110526 2.718627 4.223437 9.653358 2.161683 34 H 4.064622 3.309015 3.924237 11.197935 2.202371 35 H 2.751560 5.345386 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016875 3.494605 38 H 3.847877 2.036847 4.123856 9.899593 1.933668 39 H 5.242336 3.560177 4.832848 11.546662 2.715847 40 H 7.614630 5.835356 5.195035 15.125446 4.720079 41 H 7.550461 5.201456 5.516994 13.995898 4.713406 42 H 6.478838 3.238610 2.155982 13.283106 3.897697 43 H 3.361847 7.264603 8.657270 7.724531 5.755564 44 H 7.321437 2.102266 2.148445 12.601797 4.909997 45 H 4.100889 8.246558 9.945870 5.638858 7.038921 46 H 2.460554 6.378759 8.540798 5.654808 5.005809 47 H 5.844778 9.813126 11.704071 3.497258 8.886349 48 H 4.853571 8.320135 10.552563 3.495725 7.398333 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077138 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798527 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180256 26 C 6.159967 6.686679 8.310122 6.611292 4.721901 27 C 5.226541 6.042651 7.130993 5.283539 4.131420 28 C 7.355512 7.864162 9.434607 7.671557 5.972226 29 C 6.590226 7.322479 8.409752 6.556354 5.515669 30 C 7.549008 8.152076 9.487564 7.655857 6.312835 31 C 8.920467 9.489956 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741838 39 H 3.743122 3.894108 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336147 7.143737 5.843076 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752557 8.532902 6.953679 4.842991 46 H 4.581351 5.543493 6.331373 4.472237 3.732724 47 H 8.292673 8.714796 10.397279 8.667363 6.866172 48 H 7.060263 7.833654 8.699383 6.854882 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401356 4.127915 6.923521 4.113614 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566204 4.128954 7.413987 5.155739 4.760372 26 C 9.123562 9.107737 2.503404 10.489831 10.477926 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121415 3.772486 11.691091 11.500314 29 C 9.522874 8.802424 3.759234 10.792269 10.148688 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199794 4.724655 4.237561 5.202145 35 H 4.539353 3.777870 4.083896 5.555850 4.933735 36 H 3.349694 2.966040 5.334029 4.133217 3.812908 37 H 4.556414 4.597007 4.285214 5.520691 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166345 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307297 4.621232 7.160112 3.950649 5.121864 43 H 7.561721 8.271440 2.221415 8.914804 9.539526 44 H 5.447491 4.658551 8.147611 5.912384 5.173677 45 H 9.206790 9.460038 2.733649 10.582458 10.810950 46 H 7.468714 6.705641 2.674490 8.703321 8.042703 47 H 11.247787 11.132233 4.647639 12.615164 12.512764 48 H 9.894483 8.925787 4.628870 11.104678 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713150 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663843 5.218620 8.240858 0.000000 26 C 8.986528 3.010136 11.079747 1.404559 9.261215 27 C 8.379151 3.777843 9.802797 1.404032 8.284850 28 C 10.111628 4.392845 12.196990 2.426376 10.191835 29 C 9.574005 4.954290 11.044421 2.426678 9.309576 30 C 10.387380 5.210117 12.189878 2.806850 10.221502 31 C 11.661012 6.609103 13.463825 4.230265 11.360634 32 H 4.769388 4.220787 4.864376 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770196 3.893247 34 H 2.650192 4.433254 5.189381 6.035042 4.135252 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949922 5.809744 4.299431 6.363401 6.446796 37 H 6.865392 4.714487 5.933715 5.295838 7.529689 38 H 3.740335 5.586767 5.064184 5.680000 3.226884 39 H 4.612227 7.203449 3.373450 7.386032 4.188987 40 H 4.580894 8.529222 2.162871 10.014058 5.866167 41 H 5.566476 9.384010 2.144896 9.807552 5.255285 42 H 1.081392 6.871798 4.810557 8.371953 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763709 8.848844 1.081007 45 H 8.994500 2.702872 11.293047 2.164293 9.476078 46 H 7.860298 4.051100 8.925172 2.148091 7.682237 47 H 10.907129 5.049339 13.172446 3.409733 11.037111 48 H 10.010306 5.899637 11.225781 3.410383 9.555908 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746234 5.232932 6.893496 6.470552 7.216640 34 H 6.978745 6.630211 8.243286 7.949884 8.682473 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284343 8.739059 7.523696 8.673370 37 H 6.527507 5.375434 7.590392 6.621018 7.638763 38 H 6.927908 5.493325 7.831219 6.589768 7.690649 39 H 8.742517 7.056205 9.650283 8.145992 9.392190 40 H 11.160580 10.311508 12.408545 11.647651 12.640892 41 H 11.164990 9.507456 12.113427 10.597359 11.862706 42 H 9.275032 8.864436 10.475328 10.112719 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868452 8.761785 10.700651 9.684692 10.623043 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652961 3.455203 40 H 14.000042 4.536776 6.138609 4.708168 6.439259 41 H 13.013254 5.809566 6.567533 6.204944 5.485711 42 H 12.184126 4.674071 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188155 5.963969 44 H 11.679567 6.869986 4.781295 5.187250 7.118221 45 H 4.580052 6.829907 5.822405 6.886259 6.743326 46 H 4.593947 5.574520 4.861669 6.218390 3.671026 47 H 2.674326 8.946702 7.719852 9.030243 8.213130 48 H 2.673213 8.048687 7.041221 8.551432 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116940 4.647603 2.381580 0.000000 40 H 4.947233 6.184767 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269997 4.180367 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557409 6.651519 45 H 8.034285 6.818256 7.356713 9.205900 11.167298 46 H 5.409357 4.673331 4.710948 6.088204 9.580726 47 H 9.744486 8.545448 8.813018 10.686976 13.296083 48 H 7.740086 6.971232 6.776928 8.169662 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423337 7.520675 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572419 9.170736 2.215658 10.156764 0.000000 46 H 8.519712 8.394411 4.799358 8.135880 4.297713 47 H 13.148644 11.230416 4.669997 11.550429 2.454574 48 H 10.575238 10.625103 6.335720 9.833302 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935828 0.0605729 0.0594234 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 3101.9883569551 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1197 642. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1460 487. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000367 -0.000004198 -0.000002113 2 9 -0.000000233 -0.000003053 -0.000002129 3 9 0.000000308 0.000002016 -0.000002572 4 8 0.000000178 0.000001862 0.000000701 5 7 -0.000000239 -0.000001600 0.000003091 6 7 -0.000000015 -0.000000271 -0.000001205 7 7 -0.000000170 0.000000292 0.000004313 8 7 -0.000000315 -0.000001686 0.000005085 9 7 0.000000358 0.000003354 0.000002530 10 6 0.000000033 0.000000025 -0.000000305 11 6 0.000000108 -0.000000491 -0.000002371 12 6 -0.000000195 -0.000001954 0.000001299 13 6 0.000000090 0.000000572 -0.000000907 14 6 0.000000293 0.000001505 -0.000003856 15 6 -0.000000152 -0.000001399 -0.000001837 16 6 -0.000000057 -0.000000999 -0.000001772 17 6 0.000000295 0.000002668 -0.000000668 18 6 0.000000055 -0.000001496 -0.000000805 19 6 0.000000053 -0.000000546 -0.000002374 20 6 0.000000339 0.000003178 -0.000001199 21 6 -0.000000510 -0.000002578 0.000003525 22 6 -0.000000323 -0.000003731 -0.000001254 23 6 0.000000223 0.000001545 -0.000002021 24 6 0.000000017 -0.000000522 -0.000000083 25 6 -0.000000172 0.000000036 0.000005565 26 6 -0.000000367 -0.000001786 0.000000218 27 6 0.000000144 0.000001701 0.000000357 28 6 -0.000000189 -0.000000819 0.000001228 29 6 0.000000094 0.000002704 0.000000791 30 6 0.000000186 0.000001497 0.000001245 31 6 0.000000094 0.000002476 0.000002052 32 1 -0.000000053 -0.000001756 -0.000003275 33 1 -0.000000287 -0.000001993 0.000001992 34 1 -0.000000371 -0.000003425 0.000000501 35 1 0.000000391 0.000002778 -0.000003034 36 1 0.000000378 0.000002138 -0.000004294 37 1 0.000000308 0.000001079 -0.000005381 38 1 0.000000112 0.000001969 0.000002184 39 1 0.000000400 0.000003910 0.000000010 40 1 -0.000000067 -0.000001821 -0.000003025 41 1 0.000000522 0.000004811 -0.000000965 42 1 -0.000000504 -0.000004085 0.000002614 43 1 -0.000000477 -0.000005069 -0.000001038 44 1 -0.000000132 0.000001243 0.000006828 45 1 -0.000000334 -0.000003530 0.000000095 46 1 0.000000303 0.000002715 -0.000000150 47 1 -0.000000188 -0.000001767 0.000001333 48 1 0.000000438 0.000004501 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006828 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000026 Search for a local minimum. Step number 104 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 Trust test= 0.00D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00132 0.00233 0.00293 0.00414 0.00546 Eigenvalues --- 0.00730 0.00996 0.01351 0.01430 0.01524 Eigenvalues --- 0.01573 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02105 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02173 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02431 Eigenvalues --- 0.02466 0.02495 0.02855 0.03842 0.04039 Eigenvalues --- 0.04917 0.04994 0.05203 0.05489 0.05629 Eigenvalues --- 0.05676 0.05857 0.06568 0.06818 0.07093 Eigenvalues --- 0.07994 0.08105 0.08473 0.09285 0.12616 Eigenvalues --- 0.14360 0.14565 0.15516 0.15979 0.16000 Eigenvalues --- 0.16002 0.16009 0.16014 0.16028 0.16035 Eigenvalues --- 0.16062 0.16098 0.16191 0.16391 0.17344 Eigenvalues --- 0.17754 0.18980 0.19567 0.20295 0.21880 Eigenvalues --- 0.22466 0.22757 0.23274 0.23806 0.23932 Eigenvalues --- 0.24295 0.24377 0.24850 0.24967 0.25002 Eigenvalues --- 0.25117 0.25755 0.26018 0.26746 0.27052 Eigenvalues --- 0.27792 0.29208 0.29569 0.30533 0.31979 Eigenvalues --- 0.32651 0.33076 0.33804 0.34260 0.34479 Eigenvalues --- 0.34526 0.34575 0.34595 0.35053 0.35323 Eigenvalues --- 0.35377 0.35400 0.35427 0.35548 0.35618 Eigenvalues --- 0.35662 0.35910 0.35955 0.36260 0.36752 Eigenvalues --- 0.37282 0.41800 0.41867 0.42255 0.42757 Eigenvalues --- 0.43198 0.44277 0.45052 0.45507 0.46410 Eigenvalues --- 0.46675 0.46844 0.47007 0.47414 0.47628 Eigenvalues --- 0.48022 0.48542 0.48888 0.50762 0.51462 Eigenvalues --- 0.52501 0.53119 0.55112 0.55386 0.60327 Eigenvalues --- 0.62649 0.63664 1.22209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.93877330D-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= 1.32313281D-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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 -0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 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D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.950071D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457134 2.590298 2 9 0 -3.561216 -1.044535 1.720199 3 9 0 -6.948471 -0.992498 -1.519581 4 8 0 -0.807966 0.396975 -1.196146 5 7 0 -2.255495 1.996878 0.865944 6 7 0 1.600499 -1.023720 0.196345 7 7 0 -2.029988 2.790302 -0.216734 8 7 0 -3.936926 3.410367 0.845887 9 7 0 8.793499 0.589430 -1.734729 10 6 0 -1.523646 -0.146203 -0.106729 11 6 0 -0.842412 -1.501573 0.249883 12 6 0 -1.426837 0.829495 1.088575 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411121 -0.971225 15 6 0 0.517002 -1.309901 0.857776 16 6 0 -3.939266 -0.822876 0.435771 17 6 0 -3.439744 -0.164642 -1.786894 18 6 0 2.689729 -0.895495 1.030517 19 6 0 -5.271989 -1.033544 0.123079 20 6 0 -4.766598 -0.363460 -2.154535 21 6 0 -3.398351 2.372218 1.469225 22 6 0 2.417463 -1.094123 2.365326 23 6 0 -5.661037 -0.795930 -1.187255 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067695 3.617780 -0.173476 26 6 0 5.138159 -0.428331 1.262853 27 6 0 4.130930 -0.412516 -0.931875 28 6 0 6.369391 -0.129019 0.707640 29 6 0 5.357838 -0.113189 -1.499508 30 6 0 6.490291 0.031073 -0.682840 31 6 0 7.754767 0.337879 -1.259974 32 1 0 -1.481428 -1.970429 1.006730 33 1 0 -0.386716 1.149851 1.197307 34 1 0 -1.753140 0.369437 2.022094 35 1 0 -0.119315 -1.965826 -1.733877 36 1 0 -1.751781 -2.572785 -1.400852 37 1 0 -0.343381 -3.382357 -0.695413 38 1 0 -1.066911 1.333378 -1.264875 39 1 0 -2.718396 0.168886 -2.525224 40 1 0 -5.976046 -1.367665 0.874758 41 1 0 -5.107015 -0.188738 -3.168406 42 1 0 -3.781566 1.871232 2.347614 43 1 0 3.091539 -1.057684 3.209262 44 1 0 -3.188792 4.403062 -0.906445 45 1 0 5.064397 -0.547706 2.339267 46 1 0 3.252312 -0.524462 -1.557673 47 1 0 7.243062 -0.017192 1.340815 48 1 0 5.449593 0.010670 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428361 0.000000 3 F 8.749037 4.687471 0.000000 4 O 4.498565 4.261854 6.304050 0.000000 5 N 4.899378 3.418311 6.054017 2.984501 0.000000 6 N 2.573581 5.381995 8.719534 3.123797 4.943791 7 N 5.806095 4.560958 6.340226 2.860175 1.361090 8 N 6.986250 4.555407 5.835244 4.800086 2.196716 9 N 9.349465 12.932337 15.822718 9.618484 11.437862 10 C 3.770001 2.880339 5.669311 1.412115 2.464649 11 C 2.837430 3.124516 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964205 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372762 2.817500 5.004255 15 C 1.755828 4.176847 7.841292 2.981201 4.315274 16 C 5.209455 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290642 9.970322 4.343084 5.731330 19 C 6.531896 2.340440 2.347469 4.869726 4.339878 20 C 7.366535 4.114653 2.357844 4.143373 4.582589 21 C 5.763888 3.429827 5.732157 4.209024 1.345715 22 C 1.710461 6.013588 10.140194 5.030989 5.799911 23 C 7.480101 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678377 11.131058 5.174413 6.774630 25 C 6.932059 5.056358 6.174714 4.065196 2.089829 26 C 4.688126 8.733155 12.415589 6.487235 7.791361 27 C 4.985195 8.161008 11.110126 5.011767 7.058595 28 C 6.063033 10.023991 13.530394 7.444160 8.884433 29 C 6.297778 9.528034 12.337700 6.194307 8.246853 30 C 6.763945 10.390588 13.503635 7.325430 9.096807 31 C 8.182724 11.783207 14.765585 8.563175 10.367118 32 H 2.792925 2.385757 6.101406 3.303152 4.044567 33 H 3.170875 3.894380 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962469 6.901497 2.519171 5.198592 36 H 4.846535 3.917979 5.432954 3.122845 5.125808 37 H 3.965151 4.653499 7.072333 3.840562 5.918630 38 H 5.098158 4.559243 6.329876 0.973975 2.528508 39 H 6.396868 4.495147 4.500408 2.338421 3.880186 40 H 6.952786 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765993 5.402227 42 H 5.636791 2.990636 5.760680 4.855303 2.130734 43 H 2.444027 6.817376 11.098108 6.060510 6.588798 44 H 7.884881 6.059230 6.604786 4.669154 3.130835 45 H 4.405428 8.662060 12.625275 6.919264 7.888372 46 H 4.927606 7.578858 10.211586 4.179187 6.524340 47 H 6.756441 10.859640 14.509745 8.451436 9.721346 48 H 7.127399 10.037101 12.483146 6.418971 8.668490 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123630 2.269373 0.000000 9 N 7.620403 11.148813 13.292140 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659951 2.431540 3.608372 10.605845 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976474 5.407151 6.876436 10.042555 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548573 4.138376 4.253064 12.993421 2.566595 17 C 5.484095 3.631048 4.467596 12.256572 2.548475 18 C 1.377935 6.116900 7.904878 6.863498 4.428013 19 C 6.872886 5.024723 4.696083 14.280176 3.858789 20 C 6.819275 4.603295 4.892102 13.600017 3.841542 21 C 6.175850 2.211259 1.325280 12.731255 3.512918 22 C 2.318806 6.444813 7.935829 7.765220 4.747836 23 C 7.395685 5.194948 4.979876 14.531089 4.325238 24 C 2.452588 6.937155 8.888706 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340840 4.068920 26 C 3.742588 7.995693 9.862385 4.835582 6.806982 27 C 2.837169 6.980428 9.103031 4.836116 5.720666 28 C 4.878958 8.940160 10.898006 3.515343 7.934956 29 C 4.221679 8.040880 10.213176 3.514651 7.021093 30 C 5.078938 8.968041 11.067226 2.592875 8.036574 31 C 6.469144 10.141211 12.270717 1.169459 9.362332 32 H 3.324343 4.945942 5.916782 10.938126 2.137609 33 H 3.110524 2.718627 4.223437 9.653355 2.161684 34 H 4.064620 3.309015 3.924238 11.197933 2.202371 35 H 2.751560 5.345385 7.080451 9.271870 2.816165 36 H 4.023484 5.499294 6.754317 11.014263 2.759547 37 H 3.183877 6.416813 7.837746 10.016878 3.494605 38 H 3.847876 2.036846 4.123855 9.899591 1.933668 39 H 5.242337 3.560175 4.832846 11.546664 2.715847 40 H 7.614629 5.835358 5.195039 15.125445 4.720079 41 H 7.550463 5.201455 5.516993 13.995901 4.713407 42 H 6.478837 3.238610 2.155982 13.283102 3.897698 43 H 3.361847 7.264604 8.657270 7.724531 5.755564 44 H 7.321436 2.102266 2.148444 12.601791 4.909997 45 H 4.100889 8.246559 9.945871 5.638858 7.038922 46 H 2.460554 6.378752 8.540792 5.654808 5.005806 47 H 5.844778 9.813126 11.704070 3.497258 8.886350 48 H 4.853571 8.320127 10.552555 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899791 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822406 4.502622 17 C 3.561176 3.648071 1.396619 3.590788 4.895072 18 C 3.667798 4.463751 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805717 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484310 6.149888 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164983 6.527977 24 C 4.932263 5.639584 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686679 8.310122 6.611292 4.721901 27 C 5.226541 6.042647 7.130993 5.283540 4.131420 28 C 7.355512 7.864161 9.434607 7.671557 5.972226 29 C 6.590226 7.322475 8.409752 6.556355 5.515669 30 C 7.549008 8.152074 9.487564 7.655858 6.312835 31 C 8.920468 9.489953 10.793055 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054399 35 H 2.161875 4.182065 3.502970 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768526 3.741838 39 H 3.743123 3.894107 2.131559 3.592661 4.909103 40 H 5.173257 5.056533 3.427956 5.630724 6.493326 41 H 5.620949 5.718601 3.426272 5.353909 7.006904 42 H 4.941145 2.866207 3.708798 6.203543 5.551298 43 H 4.942765 5.336147 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752558 8.532903 6.953678 4.842991 46 H 4.581351 5.543489 6.331372 4.472240 3.732724 47 H 8.292673 8.714795 10.397280 8.667363 6.866172 48 H 7.060264 7.833650 8.699383 6.854884 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125542 2.427335 0.000000 21 C 3.401359 4.127915 6.923520 4.113617 4.742116 22 C 6.648666 7.239595 1.376697 8.009932 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779465 1.463897 9.287156 9.147582 25 C 4.566207 4.128953 7.413985 5.155742 4.760372 26 C 9.123562 9.107739 2.503404 10.489830 10.477927 27 C 8.195542 7.622834 2.482200 9.482272 8.981275 28 C 10.335558 10.121417 3.772486 11.691090 11.500315 29 C 9.522873 8.802425 3.759234 10.792268 10.148689 30 C 10.524076 9.993139 4.270643 11.837827 11.359538 31 C 11.873218 11.218165 5.694047 13.171560 12.572855 32 H 2.771974 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698077 5.457753 5.719119 34 H 2.952487 4.199793 4.724654 4.237560 5.202144 35 H 4.539354 3.777872 4.083897 5.555851 4.933738 36 H 3.349695 2.966041 5.334029 4.133218 3.812909 37 H 4.556414 4.597008 4.285215 5.520691 5.550462 38 H 3.973921 2.854278 4.934475 5.021097 4.166346 39 H 3.352850 1.084765 6.559269 3.870424 2.148473 40 H 2.153596 3.868395 8.680026 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307300 4.621232 7.160110 3.950651 5.121864 43 H 7.561719 8.271441 2.221414 8.914802 9.539527 44 H 5.447493 4.658550 8.147610 5.912386 5.173677 45 H 9.206790 9.460040 2.733648 10.582458 10.810952 46 H 7.468713 6.705641 2.674490 8.703321 8.042704 47 H 11.247787 11.132235 4.647639 12.615164 12.512766 48 H 9.894482 8.925787 4.628870 11.104678 10.231618 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713151 8.830170 0.000000 24 C 8.026599 2.531917 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240855 0.000000 26 C 8.986527 3.010135 11.079747 1.404559 9.261215 27 C 8.379147 3.777843 9.802798 1.404032 8.284845 28 C 10.111626 4.392845 12.196991 2.426376 10.191833 29 C 9.574000 4.954289 11.044421 2.426678 9.309570 30 C 10.387376 5.210116 12.189879 2.806850 10.221498 31 C 11.661007 6.609103 13.463826 4.230265 11.360629 32 H 4.769390 4.220787 4.864376 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770193 3.893247 34 H 2.650192 4.433254 5.189380 6.035041 4.135253 35 H 6.311146 4.898834 5.690179 4.866034 6.504187 36 H 5.949923 5.809744 4.299433 6.363401 6.446796 37 H 6.865393 4.714487 5.933716 5.295839 7.529689 38 H 3.740334 5.586768 5.064185 5.680000 3.226883 39 H 4.612226 7.203451 3.373450 7.386034 4.188985 40 H 4.580897 8.529220 2.162871 10.014057 5.866171 41 H 5.566475 9.384011 2.144896 9.807553 5.255284 42 H 1.081392 6.871797 4.810558 8.371951 3.148959 43 H 7.543913 1.080710 9.798237 2.938109 8.440322 44 H 3.132419 8.506093 5.763711 8.848841 1.081007 45 H 8.994501 2.702872 11.293047 2.164293 9.476079 46 H 7.860292 4.051100 8.925172 2.148091 7.682230 47 H 10.907128 5.049338 13.172447 3.409733 11.037111 48 H 10.010300 5.899637 11.225782 3.410383 9.555900 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746233 5.232928 6.893494 6.470547 7.216637 34 H 6.978745 6.630208 8.243285 7.949881 8.682471 35 H 6.243822 4.595711 7.172040 5.786743 6.984209 36 H 7.691897 6.284345 8.739059 7.523697 8.673371 37 H 6.527507 5.375437 7.590393 6.621021 7.638765 38 H 6.927909 5.493322 7.831220 6.589766 7.690648 39 H 8.742519 7.056206 9.650286 8.145993 9.392193 40 H 11.160578 10.311508 12.408544 11.647651 12.640891 41 H 11.164992 9.507458 12.113430 10.597361 11.862709 42 H 9.275030 8.864432 10.475326 10.112714 10.866503 43 H 2.893656 4.318054 4.226682 5.310433 5.280659 44 H 9.868451 8.761779 10.700649 9.684686 10.623038 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542907 3.312228 0.000000 34 H 10.058491 2.565105 1.776635 0.000000 35 H 8.217835 3.060441 4.286115 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929663 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464484 39 H 10.550666 4.310621 4.500695 4.652960 3.455206 40 H 14.000042 4.536775 6.138609 4.708167 6.439260 41 H 13.013257 5.809566 6.567533 6.204943 5.485714 42 H 12.184122 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157157 4.584695 5.188155 5.963969 44 H 11.679562 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822406 6.886259 6.743326 46 H 4.593947 5.574521 4.861663 6.218387 3.671028 47 H 2.674326 8.946702 7.719851 9.030242 8.213130 48 H 2.673213 8.048687 7.041215 8.551429 5.968595 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947234 6.184766 5.997771 4.953095 0.000000 41 H 4.479455 6.245567 4.718337 2.499416 4.300262 42 H 6.157947 6.977200 4.550683 5.269996 4.180370 43 H 6.856123 5.696425 6.559556 8.254946 9.368409 44 H 7.139459 8.291782 3.748841 4.557407 6.651522 45 H 8.034284 6.818254 7.356715 9.205902 11.167296 46 H 5.409359 4.673336 4.710944 6.088205 9.580725 47 H 9.744485 8.545448 8.813020 10.686979 13.296082 48 H 7.740088 6.971236 6.776925 8.169663 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035459 0.000000 43 H 10.423338 7.520675 0.000000 44 H 5.466322 4.165387 9.284468 0.000000 45 H 11.572421 9.170736 2.215658 10.156766 0.000000 46 H 8.519713 8.394406 4.799358 8.135872 4.297713 47 H 13.148646 11.230415 4.669996 11.550429 2.454574 48 H 10.575241 10.625097 6.335720 9.833293 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594233 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 3101.9883431032 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3062 366. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3038 1892. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000321 -0.000004211 -0.000002009 2 9 -0.000000228 -0.000003045 -0.000002090 3 9 0.000000297 0.000002014 -0.000002570 4 8 0.000000147 0.000001877 0.000000702 5 7 -0.000000289 -0.000001567 0.000003056 6 7 0.000000036 -0.000000242 -0.000001272 7 7 -0.000000162 0.000000107 0.000004486 8 7 -0.000000402 -0.000001624 0.000005110 9 7 0.000000104 0.000003295 0.000002650 10 6 -0.000000002 0.000000072 -0.000000306 11 6 -0.000000004 -0.000000500 -0.000002430 12 6 -0.000000285 -0.000001829 0.000001305 13 6 0.000000080 0.000000566 -0.000000972 14 6 0.000000295 0.000001497 -0.000003876 15 6 0.000000026 -0.000001382 -0.000001856 16 6 -0.000000002 -0.000000973 -0.000001816 17 6 0.000000298 0.000002660 -0.000000618 18 6 -0.000000302 -0.000001593 -0.000000828 19 6 0.000000032 -0.000000561 -0.000002346 20 6 0.000000392 0.000003186 -0.000001183 21 6 -0.000000292 -0.000002691 0.000003436 22 6 -0.000000358 -0.000003733 -0.000001143 23 6 0.000000227 0.000001557 -0.000002068 24 6 -0.000000107 -0.000000540 -0.000000119 25 6 -0.000000200 0.000000093 0.000005533 26 6 -0.000000052 -0.000001760 0.000000410 27 6 0.000000196 0.000001765 0.000000051 28 6 -0.000000060 -0.000000783 0.000000911 29 6 0.000000322 0.000002756 0.000000932 30 6 -0.000000002 0.000001449 0.000001345 31 6 0.000000337 0.000002532 0.000001936 32 1 -0.000000059 -0.000001770 -0.000003253 33 1 -0.000000268 -0.000002019 0.000001991 34 1 -0.000000360 -0.000003432 0.000000495 35 1 0.000000397 0.000002785 -0.000003030 36 1 0.000000377 0.000002142 -0.000004286 37 1 0.000000313 0.000001074 -0.000005371 38 1 0.000000124 0.000001948 0.000002166 39 1 0.000000389 0.000003908 0.000000019 40 1 -0.000000078 -0.000001824 -0.000003019 41 1 0.000000521 0.000004808 -0.000000958 42 1 -0.000000512 -0.000004079 0.000002599 43 1 -0.000000473 -0.000005065 -0.000001019 44 1 -0.000000137 0.000001263 0.000006817 45 1 -0.000000374 -0.000003530 0.000000160 46 1 0.000000257 0.000002690 -0.000000129 47 1 -0.000000250 -0.000001770 0.000001337 48 1 0.000000408 0.000004479 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006817 RMS 0.000002061 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 0.000000025 Search for a local minimum. Step number 105 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 Trust test= 0.00D+00 RLast= 7.32D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -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 0 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 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 1 Eigenvalues --- 0.00132 0.00234 0.00293 0.00415 0.00545 Eigenvalues --- 0.00728 0.00996 0.01358 0.01430 0.01523 Eigenvalues --- 0.01573 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02432 Eigenvalues --- 0.02466 0.02494 0.02849 0.03849 0.04044 Eigenvalues --- 0.04920 0.04994 0.05179 0.05490 0.05629 Eigenvalues --- 0.05677 0.05856 0.06564 0.06799 0.07094 Eigenvalues --- 0.07985 0.08099 0.08533 0.09293 0.12639 Eigenvalues --- 0.14366 0.14606 0.15513 0.15978 0.16000 Eigenvalues --- 0.16002 0.16008 0.16014 0.16028 0.16035 Eigenvalues --- 0.16061 0.16093 0.16195 0.16391 0.17354 Eigenvalues --- 0.17759 0.18932 0.19539 0.20315 0.21884 Eigenvalues --- 0.22467 0.22765 0.23282 0.23804 0.23943 Eigenvalues --- 0.24292 0.24384 0.24845 0.24970 0.24998 Eigenvalues --- 0.25116 0.25758 0.26033 0.26717 0.27036 Eigenvalues --- 0.27778 0.29188 0.29540 0.30475 0.32011 Eigenvalues --- 0.32666 0.33181 0.33795 0.34266 0.34480 Eigenvalues --- 0.34527 0.34571 0.34594 0.35055 0.35317 Eigenvalues --- 0.35376 0.35403 0.35426 0.35548 0.35620 Eigenvalues --- 0.35662 0.35911 0.35954 0.36300 0.36779 Eigenvalues --- 0.37251 0.41777 0.41833 0.42264 0.42763 Eigenvalues --- 0.43262 0.44374 0.44922 0.45515 0.46413 Eigenvalues --- 0.46675 0.46768 0.46985 0.47412 0.47615 Eigenvalues --- 0.48023 0.48522 0.48934 0.50771 0.51446 Eigenvalues --- 0.52494 0.53101 0.55105 0.55384 0.60284 Eigenvalues --- 0.62647 0.63674 1.22306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.51487598D-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= 1.31524914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000311 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 -0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 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2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 -0.00000 0.00000 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-0.00000 3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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 0.000003 0.000004 YES Predicted change in Energy=-2.719443D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561218 -1.044534 1.720198 3 9 0 -6.948469 -0.992500 -1.519586 4 8 0 -0.807966 0.396977 -1.196144 5 7 0 -2.255498 1.996878 0.865946 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029991 2.790302 -0.216730 8 7 0 -3.936930 3.410365 0.845890 9 7 0 8.793499 0.589424 -1.734733 10 6 0 -1.523646 -0.146202 -0.106727 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411119 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439742 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033544 0.123075 20 6 0 -4.766595 -0.363461 -2.154538 21 6 0 -3.398355 2.372216 1.469227 22 6 0 2.417463 -1.094120 2.365327 23 6 0 -5.661035 -0.795931 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067699 3.617780 -0.173472 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130931 -0.412519 -0.931876 28 6 0 6.369392 -0.129019 0.707638 29 6 0 5.357838 -0.113194 -1.499510 30 6 0 6.490292 0.031070 -0.682842 31 6 0 7.754767 0.337875 -1.259976 32 1 0 -1.481427 -1.970428 1.006731 33 1 0 -0.386718 1.149852 1.197310 34 1 0 -1.753141 0.369437 2.022096 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751780 -2.572784 -1.400850 37 1 0 -0.343380 -3.382355 -0.695412 38 1 0 -1.066911 1.333381 -1.264872 39 1 0 -2.718393 0.168887 -2.525224 40 1 0 -5.976047 -1.367665 0.874754 41 1 0 -5.107010 -0.188739 -3.168409 42 1 0 -3.781570 1.871228 2.347616 43 1 0 3.091539 -1.057680 3.209262 44 1 0 -3.188796 4.403062 -0.906440 45 1 0 5.064398 -0.547701 2.339266 46 1 0 3.252313 -0.524466 -1.557674 47 1 0 7.243063 -0.017190 1.340813 48 1 0 5.449593 0.010663 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418309 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123797 4.943793 7 N 5.806093 4.560956 6.340225 2.860175 1.361090 8 N 6.986249 4.555404 5.835244 4.800086 2.196716 9 N 9.349465 12.932340 15.822716 9.618485 11.437867 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124518 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372644 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118121 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290645 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763887 3.429824 5.732157 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774634 25 C 6.932058 5.056354 6.174713 4.065196 2.089829 26 C 4.688126 8.733158 12.415589 6.487233 7.791363 27 C 4.985196 8.161010 11.110125 5.011768 7.058600 28 C 6.063033 10.023994 13.530393 7.444159 8.884437 29 C 6.297778 9.528037 12.337698 6.194307 8.246859 30 C 6.763945 10.390590 13.503634 7.325430 9.096812 31 C 8.182725 11.783209 14.765583 8.563175 10.367124 32 H 2.792925 2.385758 6.101407 3.303152 4.044566 33 H 3.170873 3.894379 7.418071 2.544188 2.078363 34 H 3.159271 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901494 2.519171 5.198592 36 H 4.846536 3.917978 5.432952 3.122847 5.125808 37 H 3.965152 4.653500 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880188 40 H 6.952789 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402228 42 H 5.636791 2.990632 5.760681 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060508 6.588798 44 H 7.884880 6.059227 6.604785 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919263 7.888373 46 H 4.927606 7.578860 10.211584 4.179189 6.524346 47 H 6.756442 10.859644 14.509745 8.451434 9.721349 48 H 7.127399 10.037103 12.483144 6.418973 8.668496 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148818 13.292146 0.000000 10 C 3.259168 2.981869 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138375 4.253062 12.993422 2.566595 17 C 5.484094 3.631048 4.467598 12.256571 2.548475 18 C 1.377935 6.116901 7.904880 6.863498 4.428013 19 C 6.872886 5.024721 4.696081 14.280176 3.858789 20 C 6.819273 4.603295 4.892103 13.600014 3.841542 21 C 6.175852 2.211259 1.325280 12.731261 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194947 4.979876 14.531088 4.325238 24 C 2.452588 6.937158 8.888709 5.399724 5.566855 25 C 6.593357 1.327941 1.355612 12.340846 4.068920 26 C 3.742588 7.995695 9.862388 4.835581 6.806982 27 C 2.837169 6.980434 9.103036 4.836116 5.720667 28 C 4.878959 8.940163 10.898010 3.515343 7.934956 29 C 4.221679 8.040886 10.213182 3.514651 7.021094 30 C 5.078938 8.968046 11.067231 2.592875 8.036575 31 C 6.469144 10.141216 12.270724 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110527 2.718627 4.223437 9.653360 2.161683 34 H 4.064622 3.309015 3.924237 11.197937 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499294 6.754317 11.014262 2.759547 37 H 3.183875 6.416813 7.837746 10.016875 3.494605 38 H 3.847877 2.036847 4.123856 9.899593 1.933668 39 H 5.242335 3.560177 4.832848 11.546661 2.715847 40 H 7.614630 5.835356 5.195036 15.125446 4.720079 41 H 7.550461 5.201456 5.516995 13.995897 4.713406 42 H 6.478839 3.238610 2.155982 13.283108 3.897697 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321438 2.102266 2.148445 12.601798 4.909997 45 H 4.100890 8.246560 9.945872 5.638858 7.038922 46 H 2.460554 6.378758 8.540798 5.654808 5.005808 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320135 10.552563 3.495725 7.398333 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077139 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805717 2.441078 4.652641 6.155176 21 C 4.798528 2.532145 3.406080 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639586 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042651 7.130993 5.283538 4.131420 28 C 7.355512 7.864164 9.434607 7.671556 5.972226 29 C 6.590226 7.322480 8.409752 6.556354 5.515669 30 C 7.549007 8.152077 9.487564 7.655857 6.312835 31 C 8.920467 9.489957 10.793055 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741838 39 H 3.743122 3.894108 2.131559 3.592659 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752559 8.532903 6.953679 4.842992 46 H 4.581351 5.543493 6.331372 4.472237 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833654 8.699383 6.854882 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127916 6.923522 4.113615 4.742118 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287156 9.147580 25 C 4.566205 4.128954 7.413987 5.155740 4.760373 26 C 9.123563 9.107737 2.503404 10.489832 10.477926 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121416 3.772486 11.691091 11.500313 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993137 4.270643 11.837827 11.359535 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724656 4.237561 5.202145 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966039 5.334028 4.133216 3.812907 37 H 4.556414 4.597006 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307298 4.621233 7.160112 3.950650 5.121865 43 H 7.561721 8.271440 2.221415 8.914804 9.539526 44 H 5.447491 4.658551 8.147611 5.912384 5.173678 45 H 9.206791 9.460039 2.733649 10.582459 10.810951 46 H 7.468713 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894483 8.925786 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240859 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261217 27 C 8.379152 3.777843 9.802797 1.404032 8.284851 28 C 10.111630 4.392845 12.196990 2.426376 10.191836 29 C 9.574005 4.954290 11.044420 2.426678 9.309577 30 C 10.387381 5.210117 12.189878 2.806850 10.221503 31 C 11.661013 6.609103 13.463824 4.230265 11.360635 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650192 4.433255 5.189381 6.035043 4.135253 35 H 6.311146 4.898834 5.690176 4.866033 6.504188 36 H 5.949922 5.809744 4.299430 6.363400 6.446796 37 H 6.865393 4.714487 5.933714 5.295837 7.529689 38 H 3.740335 5.586767 5.064185 5.680000 3.226884 39 H 4.612227 7.203449 3.373450 7.386032 4.188987 40 H 4.580895 8.529223 2.162871 10.014058 5.866168 41 H 5.566477 9.384010 2.144896 9.807551 5.255286 42 H 1.081392 6.871798 4.810558 8.371954 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763710 8.848844 1.081007 45 H 8.994502 2.702872 11.293048 2.164293 9.476080 46 H 7.860297 4.051100 8.925171 2.148091 7.682237 47 H 10.907132 5.049339 13.172446 3.409734 11.037113 48 H 10.010306 5.899637 11.225780 3.410383 9.555908 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517055 8.391004 33 H 5.746236 5.232933 6.893497 6.470553 7.216641 34 H 6.978747 6.630212 8.243288 7.949885 8.682475 35 H 6.243822 4.595709 7.172040 5.786741 6.984208 36 H 7.691896 6.284343 8.739058 7.523696 8.673370 37 H 6.527506 5.375434 7.590391 6.621018 7.638762 38 H 6.927909 5.493324 7.831220 6.589768 7.690650 39 H 8.742517 7.056204 9.650283 8.145991 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507455 12.113427 10.597358 11.862705 42 H 9.275034 8.864436 10.475330 10.112719 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868454 8.761785 10.700652 9.684693 10.623044 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929660 2.487163 4.911738 4.842336 1.770642 38 H 8.877673 4.030776 2.560993 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652960 3.455203 40 H 14.000042 4.536777 6.138609 4.708168 6.439258 41 H 13.013253 5.809566 6.567533 6.204944 5.485711 42 H 12.184128 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188155 5.963969 44 H 11.679569 6.869986 4.781296 5.187250 7.118222 45 H 4.580052 6.829907 5.822407 6.886261 6.743326 46 H 4.593947 5.574520 4.861669 6.218391 3.671026 47 H 2.674326 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048687 7.041222 8.551433 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116939 4.647603 2.381580 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479453 6.245564 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269998 4.180369 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557410 6.651520 45 H 8.034284 6.818255 7.356714 9.205900 11.167299 46 H 5.409357 4.673331 4.710948 6.088203 9.580726 47 H 9.744485 8.545447 8.813019 10.686976 13.296084 48 H 7.740086 6.971232 6.776928 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423337 7.520676 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572420 9.170738 2.215659 10.156766 0.000000 46 H 8.519710 8.394411 4.799358 8.135879 4.297713 47 H 13.148644 11.230419 4.669997 11.550431 2.454574 48 H 10.575237 10.625103 6.335721 9.833302 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882924005 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3370 437. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2395 719. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 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 -0.000000292 -0.000004176 -0.000002078 2 9 -0.000000239 -0.000003047 -0.000002137 3 9 0.000000247 0.000002006 -0.000002584 4 8 0.000000149 0.000001899 0.000000700 5 7 -0.000000370 -0.000001464 0.000002979 6 7 0.000000037 -0.000000250 -0.000001257 7 7 -0.000000168 0.000000106 0.000004538 8 7 -0.000000503 -0.000001609 0.000005158 9 7 0.000000155 0.000003308 0.000002623 10 6 -0.000000038 0.000000052 -0.000000287 11 6 -0.000000005 -0.000000481 -0.000002424 12 6 -0.000000287 -0.000001821 0.000001312 13 6 0.000000036 0.000000551 -0.000000964 14 6 0.000000291 0.000001495 -0.000003869 15 6 -0.000000096 -0.000001420 -0.000001835 16 6 0.000000049 -0.000000963 -0.000001833 17 6 0.000000356 0.000002655 -0.000000555 18 6 -0.000000119 -0.000001542 -0.000000726 19 6 0.000000045 -0.000000563 -0.000002326 20 6 0.000000384 0.000003192 -0.000001223 21 6 -0.000000183 -0.000002811 0.000003519 22 6 -0.000000341 -0.000003750 -0.000001209 23 6 0.000000244 0.000001552 -0.000002028 24 6 -0.000000051 -0.000000528 -0.000000108 25 6 -0.000000058 0.000000064 0.000005431 26 6 -0.000000214 -0.000001779 0.000000353 27 6 0.000000155 0.000001731 0.000000190 28 6 -0.000000132 -0.000000809 0.000001166 29 6 0.000000115 0.000002714 0.000000806 30 6 -0.000000060 0.000001440 0.000001357 31 6 0.000000549 0.000002580 0.000001842 32 1 -0.000000045 -0.000001761 -0.000003266 33 1 -0.000000292 -0.000002016 0.000001991 34 1 -0.000000347 -0.000003427 0.000000474 35 1 0.000000396 0.000002782 -0.000003033 36 1 0.000000387 0.000002139 -0.000004286 37 1 0.000000315 0.000001074 -0.000005375 38 1 0.000000137 0.000001928 0.000002179 39 1 0.000000378 0.000003905 0.000000011 40 1 -0.000000078 -0.000001824 -0.000003022 41 1 0.000000510 0.000004811 -0.000000972 42 1 -0.000000531 -0.000004052 0.000002603 43 1 -0.000000483 -0.000005066 -0.000001061 44 1 -0.000000154 0.000001276 0.000006812 45 1 -0.000000362 -0.000003531 0.000000116 46 1 0.000000280 0.000002703 -0.000000129 47 1 -0.000000197 -0.000001766 0.000001349 48 1 0.000000432 0.000004496 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006812 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000034 Search for a local minimum. Step number 106 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 Trust test= 0.00D+00 RLast= 6.93D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 Eigenvalues --- 0.00132 0.00235 0.00291 0.00416 0.00546 Eigenvalues --- 0.00727 0.00999 0.01351 0.01430 0.01520 Eigenvalues --- 0.01572 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02104 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02431 Eigenvalues --- 0.02466 0.02493 0.02849 0.03850 0.04045 Eigenvalues --- 0.04921 0.04995 0.05179 0.05492 0.05629 Eigenvalues --- 0.05677 0.05854 0.06566 0.06801 0.07093 Eigenvalues --- 0.07988 0.08093 0.08666 0.09294 0.12628 Eigenvalues --- 0.14370 0.14575 0.15514 0.15974 0.15999 Eigenvalues --- 0.16002 0.16008 0.16015 0.16030 0.16032 Eigenvalues --- 0.16059 0.16094 0.16205 0.16388 0.17362 Eigenvalues --- 0.17774 0.18839 0.19550 0.20321 0.21882 Eigenvalues --- 0.22467 0.22763 0.23278 0.23801 0.23943 Eigenvalues --- 0.24292 0.24384 0.24848 0.24968 0.25000 Eigenvalues --- 0.25111 0.25755 0.26036 0.26741 0.27029 Eigenvalues --- 0.27789 0.29186 0.29541 0.30468 0.32028 Eigenvalues --- 0.32680 0.33148 0.33821 0.34263 0.34480 Eigenvalues --- 0.34525 0.34557 0.34593 0.35058 0.35315 Eigenvalues --- 0.35376 0.35400 0.35423 0.35547 0.35624 Eigenvalues --- 0.35663 0.35919 0.35955 0.36310 0.36773 Eigenvalues --- 0.37217 0.41646 0.41870 0.42243 0.42731 Eigenvalues --- 0.43268 0.44310 0.44982 0.45529 0.46393 Eigenvalues --- 0.46674 0.46715 0.46931 0.47413 0.47620 Eigenvalues --- 0.48102 0.48517 0.48904 0.50770 0.51461 Eigenvalues --- 0.52493 0.53123 0.55064 0.55386 0.60265 Eigenvalues --- 0.62668 0.63617 1.22176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.31180225D-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= 1.31620088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000203 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 -0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 -0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 -0.00000 -0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 -0.00000 0.00000 -0.00000 -0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89785 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 0.00000 0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 -0.00000 0.00000 0.00000 0.00000 1.92714 A33 1.89487 0.00000 0.00000 -0.00000 -0.00000 1.89487 A34 1.89190 0.00000 0.00000 -0.00000 -0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 -0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 -0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A75 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-4.142900D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457131 2.590299 2 9 0 -3.561217 -1.044535 1.720198 3 9 0 -6.948470 -0.992502 -1.519585 4 8 0 -0.807966 0.396976 -1.196145 5 7 0 -2.255498 1.996878 0.865945 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029991 2.790302 -0.216732 8 7 0 -3.936928 3.410368 0.845889 9 7 0 8.793500 0.589425 -1.734732 10 6 0 -1.523647 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249884 12 6 0 -1.426839 0.829496 1.088577 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759859 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439742 -0.164643 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033546 0.123076 20 6 0 -4.766596 -0.363462 -2.154537 21 6 0 -3.398353 2.372218 1.469227 22 6 0 2.417463 -1.094121 2.365327 23 6 0 -5.661036 -0.795932 -1.187258 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617781 -0.173474 26 6 0 5.138160 -0.428333 1.262853 27 6 0 4.130930 -0.412516 -0.931876 28 6 0 6.369392 -0.129022 0.707638 29 6 0 5.357838 -0.113190 -1.499509 30 6 0 6.490292 0.031070 -0.682841 31 6 0 7.754768 0.337876 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149852 1.197309 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965824 -1.733876 36 1 0 -1.751780 -2.572785 -1.400850 37 1 0 -0.343380 -3.382355 -0.695411 38 1 0 -1.066912 1.333380 -1.264873 39 1 0 -2.718394 0.168886 -2.525224 40 1 0 -5.976046 -1.367666 0.874755 41 1 0 -5.107012 -0.188741 -3.168408 42 1 0 -3.781567 1.871232 2.347616 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188795 4.403063 -0.906443 45 1 0 5.064399 -0.547707 2.339266 46 1 0 3.252311 -0.524460 -1.557673 47 1 0 7.243064 -0.017195 1.340813 48 1 0 5.449592 0.010669 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054018 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806094 4.560957 6.340226 2.860175 1.361090 8 N 6.986250 4.555407 5.835247 4.800087 2.196716 9 N 9.349466 12.932339 15.822717 9.618485 11.437866 10 C 3.770001 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909726 6.372644 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735803 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290644 9.970322 4.343084 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143372 4.582591 21 C 5.763887 3.429827 5.732160 4.209024 1.345714 22 C 1.710460 6.013590 10.140195 5.030988 5.799912 23 C 7.480102 3.595044 1.344086 4.997539 4.859334 24 C 3.975739 7.678379 11.131057 5.174413 6.774633 25 C 6.932059 5.056356 6.174715 4.065196 2.089829 26 C 4.688126 8.733157 12.415590 6.487235 7.791364 27 C 4.985196 8.161009 11.110125 5.011767 7.058597 28 C 6.063033 10.023993 13.530394 7.444161 8.884438 29 C 6.297778 9.528035 12.337698 6.194307 8.246856 30 C 6.763945 10.390590 13.503634 7.325431 9.096811 31 C 8.182725 11.783209 14.765585 8.563175 10.367123 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170874 3.894379 7.418071 2.544188 2.078363 34 H 3.159272 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962468 6.901495 2.519171 5.198592 36 H 4.846535 3.917978 5.432952 3.122846 5.125808 37 H 3.965151 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880187 40 H 6.952788 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636791 2.990636 5.760684 4.855304 2.130734 43 H 2.444027 6.817379 11.098109 6.060510 6.588799 44 H 7.884881 6.059229 6.604787 4.669154 3.130835 45 H 4.405428 8.662063 12.625276 6.919265 7.888376 46 H 4.927606 7.578858 10.211584 4.179187 6.524342 47 H 6.756442 10.859643 14.509746 8.451437 9.721351 48 H 7.127399 10.037102 12.483144 6.418971 8.668492 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148817 13.292145 0.000000 10 C 3.259169 2.981869 4.402340 10.470676 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659953 2.431540 3.608372 10.605849 1.545998 13 C 4.680331 3.328749 4.134561 11.885783 1.529509 14 C 2.976473 5.407151 6.876437 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138375 4.253065 12.993422 2.566595 17 C 5.484095 3.631048 4.467600 12.256572 2.548474 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024722 4.696085 14.280177 3.858789 20 C 6.819274 4.603295 4.892106 13.600016 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444813 7.935830 7.765221 4.747836 23 C 7.395684 5.194948 4.979879 14.531089 4.325238 24 C 2.452588 6.937158 8.888708 5.399724 5.566856 25 C 6.593356 1.327941 1.355612 12.340845 4.068920 26 C 3.742588 7.995697 9.862388 4.835582 6.806983 27 C 2.837169 6.980431 9.103033 4.836116 5.720667 28 C 4.878959 8.940165 10.898010 3.515343 7.934957 29 C 4.221679 8.040883 10.213179 3.514651 7.021094 30 C 5.078938 8.968045 11.067230 2.592875 8.036575 31 C 6.469144 10.141215 12.270722 1.169459 9.362333 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161683 34 H 4.064622 3.309015 3.924237 11.197937 2.202371 35 H 2.751560 5.345385 7.080452 9.271870 2.816165 36 H 4.023484 5.499294 6.754319 11.014262 2.759547 37 H 3.183875 6.416813 7.837747 10.016875 3.494605 38 H 3.847877 2.036846 4.123856 9.899593 1.933668 39 H 5.242336 3.560176 4.832849 11.546663 2.715847 40 H 7.614629 5.835358 5.195041 15.125446 4.720079 41 H 7.550462 5.201456 5.516998 13.995899 4.713406 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264604 8.657271 7.724532 5.755565 44 H 7.321437 2.102267 2.148445 12.601797 4.909997 45 H 4.100890 8.246563 9.945875 5.638858 7.038924 46 H 2.460553 6.378753 8.540793 5.654808 5.005806 47 H 5.844778 9.813131 11.704074 3.497258 8.886351 48 H 4.853571 8.320130 10.552558 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532144 3.406081 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686682 8.310123 6.611291 4.721901 27 C 5.226541 6.042649 7.130993 5.283539 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322478 8.409751 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920468 9.489957 10.793056 8.952052 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741838 39 H 3.743122 3.894108 2.131559 3.592660 4.909102 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941145 2.866207 3.708800 6.203544 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812771 7.234432 7.034439 45 H 6.337649 6.752561 8.532904 6.953678 4.842992 46 H 4.581351 5.543490 6.331371 4.472239 3.732724 47 H 8.292673 8.714799 10.397281 8.667362 6.866172 48 H 7.060263 7.833652 8.699382 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401360 4.127917 6.923521 4.113619 4.742120 22 C 6.648667 7.239594 1.376697 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147581 25 C 4.566207 4.128955 7.413987 5.155742 4.760374 26 C 9.123563 9.107739 2.503404 10.489832 10.477927 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121417 3.772486 11.691091 11.500315 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993138 4.270644 11.837827 11.359536 31 C 11.873219 11.218165 5.694048 13.171561 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966040 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934476 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412889 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307302 4.621235 7.160112 3.950654 5.121868 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447493 4.658552 8.147611 5.912387 5.173679 45 H 9.206792 9.460040 2.733649 10.582460 10.810952 46 H 7.468712 6.705639 2.674490 8.703320 8.042701 47 H 11.247788 11.132235 4.647639 12.615165 12.512766 48 H 9.894482 8.925786 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713154 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218623 8.240858 0.000000 26 C 8.986530 3.010136 11.079748 1.404559 9.261218 27 C 8.379149 3.777843 9.802797 1.404032 8.284847 28 C 10.111630 4.392846 12.196991 2.426376 10.191837 29 C 9.574002 4.954290 11.044420 2.426678 9.309573 30 C 10.387380 5.210117 12.189878 2.806850 10.221502 31 C 11.661011 6.609104 13.463825 4.230266 11.360634 32 H 4.769389 4.220787 4.864376 5.680622 5.927665 33 H 3.261604 3.776653 6.106608 4.770196 3.893246 34 H 2.650191 4.433255 5.189381 6.035043 4.135252 35 H 6.311146 4.898834 5.690177 4.866033 6.504188 36 H 5.949924 5.809744 4.299431 6.363401 6.446797 37 H 6.865394 4.714487 5.933714 5.295837 7.529690 38 H 3.740335 5.586768 5.064185 5.680001 3.226884 39 H 4.612228 7.203450 3.373450 7.386033 4.188987 40 H 4.580899 8.529222 2.162871 10.014058 5.866171 41 H 5.566478 9.384011 2.144896 9.807552 5.255287 42 H 1.081392 6.871798 4.810562 8.371953 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506094 5.763712 8.848844 1.081007 45 H 8.994504 2.702872 11.293049 2.164293 9.476083 46 H 7.860293 4.051100 8.925170 2.148091 7.682231 47 H 10.907133 5.049339 13.172448 3.409734 11.037115 48 H 10.010302 5.899638 11.225780 3.410383 9.555903 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789102 0.000000 29 C 2.788945 1.384596 2.427961 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715231 2.451278 2.450737 1.423416 32 H 6.801661 6.138717 8.069424 7.517055 8.391004 33 H 5.746237 5.232930 6.893498 6.470551 7.216640 34 H 6.978748 6.630210 8.243289 7.949884 8.682474 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527505 5.375436 7.590391 6.621019 7.638763 38 H 6.927911 5.493323 7.831222 6.589766 7.690650 39 H 8.742519 7.056205 9.650285 8.145991 9.392191 40 H 11.160580 10.311507 12.408546 11.647650 12.640892 41 H 11.164991 9.507456 12.113429 10.597359 11.862707 42 H 9.275034 8.864434 10.475329 10.112716 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868455 8.761781 10.700653 9.684689 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542912 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877673 4.030776 2.560993 3.493459 3.464484 39 H 10.550665 4.310621 4.500695 4.652960 3.455204 40 H 14.000043 4.536776 6.138609 4.708167 6.439258 41 H 13.013255 5.809566 6.567533 6.204944 5.485711 42 H 12.184126 4.674074 3.656309 2.544772 6.692808 43 H 6.608129 5.157157 4.584695 5.188156 5.963969 44 H 11.679567 6.869987 4.781296 5.187250 7.118221 45 H 4.580053 6.829907 5.822410 6.886263 6.743325 46 H 4.593948 5.574520 4.861665 6.218388 3.671028 47 H 2.674326 8.946702 7.719856 9.030246 8.213129 48 H 2.673213 8.048687 7.041218 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157948 6.977201 4.550684 5.269999 4.180373 43 H 6.856123 5.696424 6.559556 8.254945 9.368410 44 H 7.139461 8.291782 3.748842 4.557410 6.651522 45 H 8.034284 6.818252 7.356717 9.205902 11.167299 46 H 5.409359 4.673334 4.710944 6.088202 9.580725 47 H 9.744485 8.545446 8.813022 10.686979 13.296084 48 H 7.740087 6.971234 6.776925 8.169661 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035463 0.000000 43 H 10.423338 7.520675 0.000000 44 H 5.466325 4.165387 9.284468 0.000000 45 H 11.572422 9.170739 2.215659 10.156769 0.000000 46 H 8.519710 8.394408 4.799358 8.135874 4.297713 47 H 13.148646 11.230419 4.669997 11.550434 2.454574 48 H 10.575238 10.625099 6.335721 9.833296 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935826 0.0605729 0.0594233 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 3101.9881891313 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1354 387. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2398 711. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 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 -0.000000362 -0.000004214 -0.000002069 2 9 -0.000000227 -0.000003052 -0.000002083 3 9 0.000000330 0.000002019 -0.000002561 4 8 0.000000156 0.000001858 0.000000688 5 7 -0.000000240 -0.000001607 0.000003076 6 7 0.000000015 -0.000000252 -0.000001231 7 7 -0.000000133 0.000000197 0.000004368 8 7 -0.000000331 -0.000001649 0.000005080 9 7 0.000000315 0.000003346 0.000002553 10 6 0.000000051 0.000000042 -0.000000308 11 6 0.000000041 -0.000000486 -0.000002390 12 6 -0.000000247 -0.000001897 0.000001303 13 6 0.000000111 0.000000587 -0.000000943 14 6 0.000000305 0.000001495 -0.000003869 15 6 -0.000000065 -0.000001395 -0.000001838 16 6 -0.000000070 -0.000000988 -0.000001775 17 6 0.000000279 0.000002668 -0.000000675 18 6 -0.000000146 -0.000001562 -0.000000840 19 6 0.000000038 -0.000000555 -0.000002365 20 6 0.000000354 0.000003176 -0.000001180 21 6 -0.000000438 -0.000002603 0.000003459 22 6 -0.000000345 -0.000003726 -0.000001188 23 6 0.000000223 0.000001553 -0.000002059 24 6 -0.000000033 -0.000000527 -0.000000113 25 6 -0.000000259 0.000000078 0.000005595 26 6 -0.000000117 -0.000001760 0.000000326 27 6 0.000000221 0.000001756 0.000000131 28 6 -0.000000084 -0.000000770 0.000000814 29 6 0.000000418 0.000002761 0.000000999 30 6 0.000000215 0.000001502 0.000001243 31 6 -0.000000245 0.000002392 0.000002199 32 1 -0.000000056 -0.000001763 -0.000003261 33 1 -0.000000264 -0.000002009 0.000001988 34 1 -0.000000368 -0.000003436 0.000000509 35 1 0.000000396 0.000002784 -0.000003032 36 1 0.000000373 0.000002140 -0.000004289 37 1 0.000000308 0.000001083 -0.000005374 38 1 0.000000109 0.000001964 0.000002183 39 1 0.000000402 0.000003915 0.000000010 40 1 -0.000000070 -0.000001821 -0.000003026 41 1 0.000000525 0.000004809 -0.000000956 42 1 -0.000000508 -0.000004086 0.000002602 43 1 -0.000000461 -0.000005061 -0.000001021 44 1 -0.000000125 0.000001231 0.000006841 45 1 -0.000000373 -0.000003529 0.000000138 46 1 0.000000264 0.000002696 -0.000000129 47 1 -0.000000275 -0.000001778 0.000001341 48 1 0.000000388 0.000004478 0.000001132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006841 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000033 Search for a local minimum. Step number 107 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 Trust test= 0.00D+00 RLast= 6.76D-06 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 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 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00130 0.00242 0.00291 0.00422 0.00548 Eigenvalues --- 0.00727 0.00998 0.01354 0.01431 0.01519 Eigenvalues --- 0.01573 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02433 Eigenvalues --- 0.02466 0.02496 0.02843 0.03854 0.04045 Eigenvalues --- 0.04921 0.04993 0.05172 0.05492 0.05629 Eigenvalues --- 0.05677 0.05858 0.06557 0.06808 0.07095 Eigenvalues --- 0.08005 0.08095 0.08548 0.09297 0.12631 Eigenvalues --- 0.14376 0.14600 0.15524 0.15971 0.15998 Eigenvalues --- 0.16002 0.16008 0.16015 0.16029 0.16031 Eigenvalues --- 0.16059 0.16097 0.16204 0.16391 0.17367 Eigenvalues --- 0.17776 0.18808 0.19536 0.20385 0.21883 Eigenvalues --- 0.22469 0.22771 0.23278 0.23808 0.23966 Eigenvalues --- 0.24296 0.24386 0.24851 0.24966 0.25002 Eigenvalues --- 0.25110 0.25755 0.26024 0.26717 0.27040 Eigenvalues --- 0.27784 0.29208 0.29563 0.30520 0.32022 Eigenvalues --- 0.32710 0.33084 0.33843 0.34266 0.34479 Eigenvalues --- 0.34524 0.34530 0.34590 0.35058 0.35316 Eigenvalues --- 0.35375 0.35399 0.35423 0.35547 0.35624 Eigenvalues --- 0.35663 0.35924 0.35956 0.36288 0.36780 Eigenvalues --- 0.37219 0.41615 0.41870 0.42239 0.42727 Eigenvalues --- 0.43263 0.44504 0.44947 0.45533 0.46469 Eigenvalues --- 0.46649 0.46718 0.46923 0.47423 0.47650 Eigenvalues --- 0.48115 0.48499 0.48941 0.50807 0.51544 Eigenvalues --- 0.52487 0.53123 0.55039 0.55373 0.60244 Eigenvalues --- 0.62639 0.63555 1.22106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-5.76898655D-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= 1.30292935D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000220 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.723237D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457130 2.590299 2 9 0 -3.561218 -1.044534 1.720198 3 9 0 -6.948469 -0.992501 -1.519587 4 8 0 -0.807966 0.396978 -1.196143 5 7 0 -2.255499 1.996878 0.865947 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029992 2.790303 -0.216730 8 7 0 -3.936930 3.410366 0.845891 9 7 0 8.793500 0.589423 -1.734733 10 6 0 -1.523647 -0.146202 -0.106727 11 6 0 -0.842412 -1.501571 0.249885 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759859 -2.411119 -0.971224 15 6 0 0.517002 -1.309898 0.857777 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439741 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123075 20 6 0 -4.766595 -0.363461 -2.154538 21 6 0 -3.398355 2.372216 1.469227 22 6 0 2.417463 -1.094120 2.365327 23 6 0 -5.661035 -0.795931 -1.187260 24 6 0 3.997933 -0.576518 0.456188 25 6 0 -3.067699 3.617780 -0.173472 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130931 -0.412519 -0.931876 28 6 0 6.369392 -0.129019 0.707638 29 6 0 5.357839 -0.113194 -1.499510 30 6 0 6.490292 0.031069 -0.682842 31 6 0 7.754767 0.337874 -1.259977 32 1 0 -1.481427 -1.970427 1.006731 33 1 0 -0.386719 1.149852 1.197310 34 1 0 -1.753142 0.369437 2.022096 35 1 0 -0.119315 -1.965823 -1.733876 36 1 0 -1.751780 -2.572784 -1.400850 37 1 0 -0.343379 -3.382354 -0.695412 38 1 0 -1.066912 1.333381 -1.264872 39 1 0 -2.718392 0.168887 -2.525224 40 1 0 -5.976046 -1.367666 0.874753 41 1 0 -5.107010 -0.188740 -3.168409 42 1 0 -3.781570 1.871228 2.347616 43 1 0 3.091539 -1.057679 3.209262 44 1 0 -3.188797 4.403063 -0.906440 45 1 0 5.064398 -0.547701 2.339266 46 1 0 3.252313 -0.524467 -1.557674 47 1 0 7.243063 -0.017190 1.340812 48 1 0 5.449594 0.010662 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418309 6.054017 2.984501 0.000000 6 N 2.573582 5.381997 8.719533 3.123797 4.943793 7 N 5.806093 4.560956 6.340225 2.860175 1.361090 8 N 6.986249 4.555404 5.835245 4.800087 2.196716 9 N 9.349465 12.932340 15.822716 9.618485 11.437868 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372644 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621073 18 C 2.543161 6.290645 9.970321 4.343083 5.731333 19 C 6.531899 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763887 3.429824 5.732158 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131057 5.174413 6.774634 25 C 6.932058 5.056354 6.174714 4.065196 2.089829 26 C 4.688126 8.733158 12.415589 6.487234 7.791364 27 C 4.985196 8.161010 11.110125 5.011768 7.058600 28 C 6.063033 10.023994 13.530393 7.444160 8.884438 29 C 6.297778 9.528037 12.337698 6.194308 8.246860 30 C 6.763945 10.390591 13.503634 7.325430 9.096812 31 C 8.182724 11.783209 14.765583 8.563175 10.367124 32 H 2.792926 2.385758 6.101407 3.303152 4.044566 33 H 3.170873 3.894379 7.418071 2.544187 2.078363 34 H 3.159271 2.315080 6.433492 3.354278 2.058545 35 H 4.442130 4.962469 6.901494 2.519171 5.198592 36 H 4.846536 3.917978 5.432952 3.122847 5.125808 37 H 3.965152 4.653500 7.072331 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880188 40 H 6.952789 2.578873 2.611364 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402228 42 H 5.636790 2.990632 5.760682 4.855303 2.130734 43 H 2.444027 6.817380 11.098109 6.060508 6.588798 44 H 7.884880 6.059227 6.604785 4.669155 3.130835 45 H 4.405428 8.662064 12.625275 6.919263 7.888374 46 H 4.927606 7.578860 10.211584 4.179189 6.524347 47 H 6.756442 10.859644 14.509745 8.451435 9.721350 48 H 7.127399 10.037103 12.483144 6.418973 8.668497 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620403 11.148819 13.292147 0.000000 10 C 3.259169 2.981869 4.402339 10.470676 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605849 1.545998 13 C 4.680331 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042552 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138375 4.253062 12.993422 2.566595 17 C 5.484094 3.631048 4.467599 12.256570 2.548474 18 C 1.377935 6.116902 7.904880 6.863498 4.428013 19 C 6.872886 5.024721 4.696082 14.280176 3.858789 20 C 6.819273 4.603295 4.892105 13.600014 3.841542 21 C 6.175852 2.211259 1.325280 12.731262 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452588 6.937159 8.888710 5.399724 5.566856 25 C 6.593357 1.327941 1.355612 12.340847 4.068920 26 C 3.742588 7.995696 9.862388 4.835581 6.806983 27 C 2.837169 6.980435 9.103037 4.836116 5.720668 28 C 4.878959 8.940164 10.898010 3.515342 7.934957 29 C 4.221679 8.040887 10.213183 3.514650 7.021095 30 C 5.078938 8.968047 11.067232 2.592875 8.036575 31 C 6.469144 10.141217 12.270724 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938125 2.137609 33 H 3.110527 2.718627 4.223437 9.653360 2.161683 34 H 4.064623 3.309015 3.924237 11.197937 2.202371 35 H 2.751559 5.345386 7.080451 9.271868 2.816165 36 H 4.023483 5.499294 6.754317 11.014261 2.759547 37 H 3.183875 6.416813 7.837746 10.016874 3.494605 38 H 3.847877 2.036847 4.123856 9.899593 1.933668 39 H 5.242335 3.560177 4.832849 11.546661 2.715847 40 H 7.614630 5.835356 5.195037 15.125446 4.720079 41 H 7.550461 5.201457 5.516997 13.995897 4.713406 42 H 6.478839 3.238610 2.155982 13.283109 3.897697 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321438 2.102267 2.148445 12.601799 4.909997 45 H 4.100890 8.246560 9.945873 5.638858 7.038922 46 H 2.460553 6.378759 8.540799 5.654808 5.005808 47 H 5.844778 9.813129 11.704074 3.497258 8.886350 48 H 4.853571 8.320136 10.552564 3.495725 7.398333 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561175 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652641 6.155175 21 C 4.798528 2.532144 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164981 6.527977 24 C 4.932263 5.639587 7.049593 5.295266 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180257 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042652 7.130993 5.283538 4.131420 28 C 7.355512 7.864164 9.434608 7.671556 5.972226 29 C 6.590226 7.322480 8.409752 6.556353 5.515669 30 C 7.549007 8.152078 9.487564 7.655856 6.312835 31 C 8.920467 9.489958 10.793055 8.952050 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894108 2.131559 3.592659 4.909102 40 H 5.173257 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353907 7.006903 42 H 4.941144 2.866207 3.708798 6.203542 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752559 8.532903 6.953678 4.842992 46 H 4.581351 5.543494 6.331372 4.472237 3.732724 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060263 7.833655 8.699383 6.854882 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127916 6.923522 4.113616 4.742119 22 C 6.648668 7.239594 1.376697 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287156 9.147580 25 C 4.566205 4.128955 7.413988 5.155740 4.760373 26 C 9.123563 9.107737 2.503404 10.489832 10.477926 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522874 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993137 4.270643 11.837827 11.359535 31 C 11.873219 11.218163 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952488 4.199794 4.724656 4.237561 5.202145 35 H 4.539353 3.777870 4.083896 5.555849 4.933734 36 H 3.349694 2.966039 5.334028 4.133216 3.812907 37 H 4.556414 4.597006 4.285214 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307299 4.621234 7.160113 3.950651 5.121866 43 H 7.561721 8.271440 2.221414 8.914804 9.539527 44 H 5.447491 4.658552 8.147612 5.912385 5.173679 45 H 9.206791 9.460039 2.733649 10.582459 10.810951 46 H 7.468713 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894483 8.925786 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026603 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240859 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261218 27 C 8.379152 3.777843 9.802797 1.404032 8.284851 28 C 10.111630 4.392846 12.196991 2.426376 10.191837 29 C 9.574006 4.954290 11.044420 2.426678 9.309577 30 C 10.387382 5.210117 12.189877 2.806850 10.221504 31 C 11.661014 6.609103 13.463824 4.230265 11.360636 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770197 3.893247 34 H 2.650191 4.433255 5.189381 6.035044 4.135252 35 H 6.311146 4.898834 5.690176 4.866032 6.504188 36 H 5.949922 5.809744 4.299430 6.363400 6.446796 37 H 6.865393 4.714487 5.933714 5.295837 7.529690 38 H 3.740335 5.586767 5.064185 5.680001 3.226885 39 H 4.612228 7.203449 3.373450 7.386032 4.188988 40 H 4.580896 8.529223 2.162871 10.014059 5.866168 41 H 5.566478 9.384010 2.144896 9.807551 5.255286 42 H 1.081392 6.871798 4.810559 8.371955 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763711 8.848845 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476080 46 H 7.860298 4.051100 8.925171 2.148091 7.682237 47 H 10.907132 5.049339 13.172446 3.409734 11.037114 48 H 10.010307 5.899637 11.225780 3.410383 9.555909 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517055 8.391004 33 H 5.746237 5.232934 6.893498 6.470554 7.216642 34 H 6.978748 6.630212 8.243289 7.949886 8.682475 35 H 6.243821 4.595709 7.172039 5.786741 6.984207 36 H 7.691896 6.284343 8.739058 7.523695 8.673369 37 H 6.527506 5.375434 7.590391 6.621017 7.638762 38 H 6.927909 5.493325 7.831221 6.589769 7.690650 39 H 8.742517 7.056204 9.650283 8.145991 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507455 12.113427 10.597358 11.862705 42 H 9.275034 8.864437 10.475330 10.112720 10.866508 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868454 8.761786 10.700653 9.684694 10.623045 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542913 3.312228 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217832 3.060441 4.286116 4.714886 0.000000 36 H 9.943149 2.496472 4.740448 4.513671 1.773203 37 H 8.929659 2.487163 4.911738 4.842335 1.770642 38 H 8.877673 4.030776 2.560993 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652961 3.455203 40 H 14.000042 4.536776 6.138609 4.708168 6.439258 41 H 13.013253 5.809566 6.567533 6.204945 5.485710 42 H 12.184128 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679570 6.869986 4.781296 5.187250 7.118222 45 H 4.580052 6.829907 5.822407 6.886261 6.743325 46 H 4.593947 5.574520 4.861669 6.218391 3.671025 47 H 2.674325 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048687 7.041222 8.551434 5.968592 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647603 2.381580 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479453 6.245564 4.718337 2.499416 4.300262 42 H 6.157946 6.977199 4.550684 5.269998 4.180370 43 H 6.856123 5.696425 6.559555 8.254944 9.368412 44 H 7.139460 8.291783 3.748842 4.557410 6.651520 45 H 8.034284 6.818254 7.356714 9.205900 11.167299 46 H 5.409357 4.673331 4.710948 6.088203 9.580725 47 H 9.744485 8.545446 8.813020 10.686976 13.296084 48 H 7.740086 6.971231 6.776929 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423337 7.520676 0.000000 44 H 5.466324 4.165387 9.284467 0.000000 45 H 11.572420 9.170738 2.215659 10.156766 0.000000 46 H 8.519710 8.394412 4.799358 8.135880 4.297713 47 H 13.148644 11.230419 4.669997 11.550432 2.454574 48 H 10.575237 10.625104 6.335721 9.833303 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9882709181 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3219 499. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1272 577. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 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 -0.000000266 -0.000004171 -0.000002116 2 9 -0.000000245 -0.000003039 -0.000002157 3 9 0.000000227 0.000002003 -0.000002592 4 8 0.000000142 0.000001914 0.000000709 5 7 -0.000000362 -0.000001455 0.000002962 6 7 0.000000002 -0.000000247 -0.000001338 7 7 -0.000000203 0.000000077 0.000004587 8 7 -0.000000525 -0.000001584 0.000005150 9 7 0.000000286 0.000003340 0.000002563 10 6 -0.000000054 0.000000050 -0.000000280 11 6 0.000000014 -0.000000476 -0.000002424 12 6 -0.000000291 -0.000001803 0.000001319 13 6 0.000000014 0.000000535 -0.000000966 14 6 0.000000284 0.000001492 -0.000003869 15 6 -0.000000142 -0.000001433 -0.000001773 16 6 0.000000067 -0.000000965 -0.000001846 17 6 0.000000379 0.000002654 -0.000000526 18 6 -0.000000103 -0.000001548 -0.000000649 19 6 0.000000064 -0.000000562 -0.000002310 20 6 0.000000388 0.000003196 -0.000001234 21 6 -0.000000132 -0.000002851 0.000003524 22 6 -0.000000380 -0.000003759 -0.000001171 23 6 0.000000246 0.000001552 -0.000002023 24 6 -0.000000057 -0.000000528 -0.000000128 25 6 -0.000000033 0.000000069 0.000005410 26 6 -0.000000090 -0.000001759 0.000000393 27 6 0.000000210 0.000001755 0.000000072 28 6 -0.000000090 -0.000000770 0.000000829 29 6 0.000000402 0.000002754 0.000000995 30 6 0.000000215 0.000001506 0.000001225 31 6 -0.000000125 0.000002418 0.000002152 32 1 -0.000000039 -0.000001760 -0.000003272 33 1 -0.000000300 -0.000002016 0.000001993 34 1 -0.000000344 -0.000003421 0.000000468 35 1 0.000000397 0.000002782 -0.000003036 36 1 0.000000391 0.000002140 -0.000004286 37 1 0.000000316 0.000001071 -0.000005376 38 1 0.000000147 0.000001926 0.000002163 39 1 0.000000372 0.000003901 0.000000015 40 1 -0.000000082 -0.000001825 -0.000003022 41 1 0.000000508 0.000004810 -0.000000973 42 1 -0.000000537 -0.000004055 0.000002605 43 1 -0.000000481 -0.000005065 -0.000001063 44 1 -0.000000160 0.000001288 0.000006806 45 1 -0.000000380 -0.000003539 0.000000140 46 1 0.000000246 0.000002697 -0.000000132 47 1 -0.000000269 -0.000001783 0.000001358 48 1 0.000000375 0.000004481 0.000001125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006806 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000038 Search for a local minimum. Step number 108 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 9 10 11 12 13 14 15 16 17 18 19 20 21 108 Trust test= 0.00D+00 RLast= 6.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 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 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 1 Eigenvalues --- 0.00132 0.00245 0.00286 0.00423 0.00547 Eigenvalues --- 0.00726 0.00998 0.01351 0.01430 0.01518 Eigenvalues --- 0.01574 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02105 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02432 Eigenvalues --- 0.02466 0.02497 0.02842 0.03851 0.04046 Eigenvalues --- 0.04917 0.04995 0.05168 0.05491 0.05628 Eigenvalues --- 0.05677 0.05855 0.06562 0.06805 0.07094 Eigenvalues --- 0.08005 0.08067 0.08570 0.09295 0.12623 Eigenvalues --- 0.14371 0.14549 0.15535 0.15969 0.15998 Eigenvalues --- 0.16002 0.16008 0.16015 0.16030 0.16032 Eigenvalues --- 0.16059 0.16107 0.16221 0.16384 0.17380 Eigenvalues --- 0.17795 0.18749 0.19583 0.20375 0.21883 Eigenvalues --- 0.22468 0.22771 0.23272 0.23803 0.23972 Eigenvalues --- 0.24287 0.24390 0.24845 0.24968 0.25003 Eigenvalues --- 0.25107 0.25765 0.26020 0.26729 0.27027 Eigenvalues --- 0.27784 0.29221 0.29553 0.30483 0.31988 Eigenvalues --- 0.32691 0.33053 0.33860 0.34267 0.34474 Eigenvalues --- 0.34523 0.34527 0.34589 0.35055 0.35320 Eigenvalues --- 0.35376 0.35396 0.35424 0.35547 0.35623 Eigenvalues --- 0.35663 0.35925 0.35958 0.36289 0.36792 Eigenvalues --- 0.37221 0.41690 0.41871 0.42246 0.42738 Eigenvalues --- 0.43265 0.44693 0.44942 0.45570 0.46339 Eigenvalues --- 0.46601 0.46689 0.46914 0.47435 0.47640 Eigenvalues --- 0.48126 0.48457 0.48926 0.50915 0.51534 Eigenvalues --- 0.52498 0.53141 0.54994 0.55374 0.60220 Eigenvalues --- 0.62662 0.63500 1.22166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.68648980D-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= 1.32226824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000460 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 0.00000 0.00000 0.00000 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3.13655 D84 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D85 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D86 3.13284 -0.00000 0.00000 0.00000 0.00000 3.13284 D87 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D88 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13589 0.00000 0.00000 0.00001 0.00001 3.13590 D90 -0.00609 0.00000 0.00000 0.00001 0.00001 -0.00608 D91 -0.01012 0.00000 0.00000 0.00001 0.00001 -0.01012 D92 3.13108 0.00000 0.00000 0.00001 0.00001 3.13109 D93 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D94 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D95 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13965 -0.00000 0.00000 0.00000 0.00000 3.13966 D102 -0.00239 0.00000 0.00000 0.00000 0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13959 D105 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-7.029918D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457128 2.590300 2 9 0 -3.561218 -1.044534 1.720198 3 9 0 -6.948469 -0.992505 -1.519587 4 8 0 -0.807966 0.396977 -1.196144 5 7 0 -2.255499 1.996879 0.865945 6 7 0 1.600500 -1.023718 0.196347 7 7 0 -2.029993 2.790302 -0.216733 8 7 0 -3.936929 3.410369 0.845890 9 7 0 8.793499 0.589423 -1.734734 10 6 0 -1.523647 -0.146201 -0.106728 11 6 0 -0.842412 -1.501571 0.249885 12 6 0 -1.426840 0.829497 1.088577 13 6 0 -2.985993 -0.386918 -0.484877 14 6 0 -0.759859 -2.411119 -0.971222 15 6 0 0.517002 -1.309897 0.857778 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439742 -0.164644 -1.786895 18 6 0 2.689729 -0.895493 1.030519 19 6 0 -5.271988 -1.033547 0.123075 20 6 0 -4.766595 -0.363465 -2.154539 21 6 0 -3.398354 2.372219 1.469227 22 6 0 2.417463 -1.094119 2.365328 23 6 0 -5.661035 -0.795935 -1.187260 24 6 0 3.997933 -0.576518 0.456188 25 6 0 -3.067699 3.617781 -0.173474 26 6 0 5.138162 -0.428338 1.262852 27 6 0 4.130929 -0.412511 -0.931875 28 6 0 6.369394 -0.129028 0.707637 29 6 0 5.357837 -0.113186 -1.499509 30 6 0 6.490292 0.031069 -0.682842 31 6 0 7.754767 0.337874 -1.259977 32 1 0 -1.481427 -1.970426 1.006732 33 1 0 -0.386720 1.149853 1.197309 34 1 0 -1.753143 0.369439 2.022095 35 1 0 -0.119315 -1.965824 -1.733875 36 1 0 -1.751780 -2.572785 -1.400849 37 1 0 -0.343378 -3.382354 -0.695409 38 1 0 -1.066912 1.333381 -1.264873 39 1 0 -2.718393 0.168885 -2.525224 40 1 0 -5.976046 -1.367668 0.874754 41 1 0 -5.107010 -0.188744 -3.168410 42 1 0 -3.781568 1.871234 2.347618 43 1 0 3.091540 -1.057679 3.209263 44 1 0 -3.188797 4.403063 -0.906443 45 1 0 5.064402 -0.547717 2.339265 46 1 0 3.252310 -0.524452 -1.557672 47 1 0 7.243067 -0.017206 1.340811 48 1 0 5.449590 0.010677 -2.573433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899378 3.418310 6.054019 2.984501 0.000000 6 N 2.573581 5.381996 8.719533 3.123798 4.943793 7 N 5.806094 4.560956 6.340226 2.860175 1.361089 8 N 6.986250 4.555407 5.835251 4.800088 2.196716 9 N 9.349465 12.932339 15.822716 9.618485 11.437868 10 C 3.770001 2.880339 5.669311 1.412115 2.464648 11 C 2.837431 3.124517 6.377625 2.386770 3.823022 12 C 3.503033 2.909726 6.372644 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835636 14 C 3.988494 4.118120 6.372759 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621074 18 C 2.543161 6.290645 9.970322 4.343084 5.731334 19 C 6.531899 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143372 4.582592 21 C 5.763887 3.429827 5.732164 4.209025 1.345714 22 C 1.710460 6.013591 10.140196 5.030988 5.799914 23 C 7.480103 3.595044 1.344086 4.997539 4.859335 24 C 3.975739 7.678380 11.131057 5.174414 6.774635 25 C 6.932059 5.056356 6.174717 4.065197 2.089829 26 C 4.688127 8.733160 12.415591 6.487237 7.791370 27 C 4.985196 8.161009 11.110124 5.011766 7.058596 28 C 6.063033 10.023995 13.530395 7.444163 8.884442 29 C 6.297778 9.528035 12.337697 6.194306 8.246856 30 C 6.763945 10.390590 13.503634 7.325431 9.096813 31 C 8.182724 11.783209 14.765583 8.563175 10.367124 32 H 2.792925 2.385757 6.101406 3.303152 4.044567 33 H 3.170874 3.894379 7.418071 2.544188 2.078363 34 H 3.159273 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962468 6.901493 2.519171 5.198592 36 H 4.846535 3.917978 5.432951 3.122847 5.125808 37 H 3.965151 4.653499 7.072331 3.840563 5.918630 38 H 5.098158 4.559242 6.329876 0.973975 2.528509 39 H 6.396867 4.495147 4.500408 2.338421 3.880188 40 H 6.952789 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765992 5.402229 42 H 5.636791 2.990637 5.760689 4.855305 2.130734 43 H 2.444027 6.817380 11.098109 6.060510 6.588800 44 H 7.884881 6.059229 6.604789 4.669155 3.130835 45 H 4.405429 8.662066 12.625278 6.919268 7.888384 46 H 4.927606 7.578857 10.211582 4.179183 6.524338 47 H 6.756442 10.859646 14.509747 8.451439 9.721357 48 H 7.127399 10.037101 12.483142 6.418969 8.668490 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123633 2.269373 0.000000 9 N 7.620402 11.148819 13.292146 0.000000 10 C 3.259169 2.981868 4.402340 10.470676 0.000000 11 C 2.489785 4.477527 5.835958 10.057920 1.558294 12 C 3.659954 2.431540 3.608372 10.605850 1.545998 13 C 4.680331 3.328748 4.134563 11.885782 1.529509 14 C 2.976473 5.407151 6.876438 10.042552 2.541766 15 C 1.301291 4.945037 6.489881 8.878566 2.539431 16 C 5.548574 4.138375 4.253066 12.993421 2.566595 17 C 5.484094 3.631048 4.467603 12.256570 2.548474 18 C 1.377935 6.116903 7.904881 6.863497 4.428014 19 C 6.872886 5.024722 4.696087 14.280176 3.858789 20 C 6.819273 4.603295 4.892110 13.600014 3.841542 21 C 6.175852 2.211259 1.325280 12.731261 3.512919 22 C 2.318807 6.444815 7.935831 7.765220 4.747837 23 C 7.395684 5.194948 4.979883 14.531087 4.325238 24 C 2.452589 6.937160 8.888710 5.399723 5.566857 25 C 6.593357 1.327941 1.355612 12.340847 4.068921 26 C 3.742588 7.995703 9.862394 4.835581 6.806986 27 C 2.837169 6.980430 9.103032 4.836115 5.720666 28 C 4.878959 8.940170 10.898015 3.515342 7.934959 29 C 4.221679 8.040882 10.213178 3.514650 7.021093 30 C 5.078938 8.968048 11.067232 2.592875 8.036576 31 C 6.469143 10.141217 12.270723 1.169459 9.362333 32 H 3.324343 4.945941 5.916783 10.938125 2.137609 33 H 3.110527 2.718627 4.223436 9.653361 2.161683 34 H 4.064623 3.309014 3.924237 11.197938 2.202371 35 H 2.751559 5.345385 7.080453 9.271868 2.816165 36 H 4.023483 5.499294 6.754320 11.014261 2.759547 37 H 3.183875 6.416813 7.837748 10.016873 3.494605 38 H 3.847878 2.036847 4.123857 9.899593 1.933668 39 H 5.242336 3.560177 4.832852 11.546661 2.715847 40 H 7.614630 5.835357 5.195043 15.125445 4.720079 41 H 7.550461 5.201457 5.517002 13.995897 4.713406 42 H 6.478840 3.238610 2.155982 13.283107 3.897699 43 H 3.361847 7.264606 8.657272 7.724531 5.755565 44 H 7.321438 2.102267 2.148445 12.601799 4.909998 45 H 4.100890 8.246572 9.945882 5.638857 7.038927 46 H 2.460553 6.378748 8.540789 5.654807 5.005804 47 H 5.844778 9.813138 11.704081 3.497258 8.886354 48 H 4.853571 8.320127 10.552555 3.495725 7.398330 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822404 4.502623 17 C 3.561175 3.648072 1.396619 3.590786 4.895071 18 C 3.667798 4.463755 5.896516 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842985 5.841966 20 C 4.740860 4.805717 2.441078 4.652641 6.155175 21 C 4.798529 2.532144 3.406083 5.983124 5.409423 22 C 3.907416 4.484313 6.149890 4.791913 2.435368 23 C 5.077641 5.074433 2.795798 5.164981 6.527977 24 C 4.932263 5.639588 7.049594 5.295266 3.579944 25 C 5.598116 3.472711 4.017619 6.504627 6.180257 26 C 6.159967 6.686686 8.310125 6.611290 4.721901 27 C 5.226541 6.042649 7.130992 5.283539 4.131420 28 C 7.355512 7.864168 9.434610 7.671554 5.972226 29 C 6.590226 7.322478 8.409751 6.556354 5.515669 30 C 7.549007 8.152079 9.487564 7.655856 6.312835 31 C 8.920467 9.489958 10.793055 8.952050 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502968 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741838 39 H 3.743121 3.894108 2.131559 3.592659 4.909102 40 H 5.173257 5.056533 3.427956 5.630722 6.493327 41 H 5.620948 5.718602 3.426271 5.353906 7.006903 42 H 4.941146 2.866207 3.708802 6.203545 5.551299 43 H 4.942766 5.336150 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812771 7.234433 7.034439 45 H 6.337650 6.752567 8.532907 6.953676 4.842992 46 H 4.581350 5.543487 6.331368 4.472240 3.732724 47 H 8.292673 8.714804 10.397283 8.667360 6.866172 48 H 7.060263 7.833650 8.699380 6.854884 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014454 0.000000 20 C 2.757757 1.391126 8.125541 2.427335 0.000000 21 C 3.401361 4.127920 6.923523 4.113621 4.742123 22 C 6.648668 7.239595 1.376697 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287157 9.147581 25 C 4.566207 4.128957 7.413989 5.155743 4.760376 26 C 9.123565 9.107740 2.503405 10.489833 10.477928 27 C 8.195542 7.622831 2.482200 9.482271 8.981272 28 C 10.335561 10.121418 3.772486 11.691093 11.500315 29 C 9.522872 8.802422 3.759234 10.792267 10.148686 30 C 10.524077 9.993138 4.270644 11.837827 11.359536 31 C 11.873219 11.218163 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467027 3.698081 5.457753 5.719119 34 H 2.952487 4.199794 4.724658 4.237561 5.202145 35 H 4.539352 3.777869 4.083896 5.555848 4.933734 36 H 3.349693 2.966039 5.334028 4.133215 3.812906 37 H 4.556413 4.597006 4.285213 5.520689 5.550459 38 H 3.973921 2.854278 4.934477 5.021097 4.166346 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412889 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307305 4.621238 7.160113 3.950658 5.121871 43 H 7.561722 8.271441 2.221414 8.914804 9.539527 44 H 5.447493 4.658553 8.147613 5.912387 5.173681 45 H 9.206794 9.460043 2.733649 10.582462 10.810954 46 H 7.468710 6.705636 2.674490 8.703318 8.042699 47 H 11.247790 11.132236 4.647639 12.615167 12.512767 48 H 9.894480 8.925783 4.628871 11.104675 10.231612 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713157 8.830171 0.000000 24 C 8.026603 2.531918 9.800241 0.000000 25 C 2.087876 7.663846 5.218624 8.240860 0.000000 26 C 8.986535 3.010136 11.079749 1.404559 9.261224 27 C 8.379147 3.777843 9.802795 1.404032 8.284846 28 C 10.111634 4.392846 12.196992 2.426376 10.191842 29 C 9.574002 4.954290 11.044419 2.426678 9.309572 30 C 10.387382 5.210117 12.189878 2.806850 10.221504 31 C 11.661013 6.609103 13.463824 4.230265 11.360636 32 H 4.769390 4.220787 4.864376 5.680622 5.927665 33 H 3.261604 3.776655 6.106609 4.770199 3.893246 34 H 2.650191 4.433257 5.189381 6.035045 4.135252 35 H 6.311147 4.898833 5.690175 4.866032 6.504188 36 H 5.949925 5.809744 4.299430 6.363400 6.446797 37 H 6.865394 4.714486 5.933713 5.295836 7.529690 38 H 3.740336 5.586769 5.064185 5.680002 3.226885 39 H 4.612231 7.203450 3.373450 7.386033 4.188989 40 H 4.580901 8.529223 2.162871 10.014059 5.866171 41 H 5.566482 9.384011 2.144896 9.807552 5.255289 42 H 1.081392 6.871799 4.810566 8.371955 3.148959 43 H 7.543914 1.080710 9.798239 2.938109 8.440323 44 H 3.132419 8.506095 5.763714 8.848846 1.081007 45 H 8.994511 2.702873 11.293051 2.164293 9.476091 46 H 7.860289 4.051100 8.925168 2.148091 7.682226 47 H 10.907139 5.049339 13.172449 3.409733 11.037123 48 H 10.010299 5.899638 11.225778 3.410383 9.555900 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714615 3.715229 2.451277 2.450736 1.423415 32 H 6.801661 6.138717 8.069424 7.517055 8.391004 33 H 5.746242 5.232930 6.893503 6.470551 7.216643 34 H 6.978752 6.630210 8.243292 7.949884 8.682476 35 H 6.243820 4.595710 7.172038 5.786742 6.984207 36 H 7.691895 6.284344 8.739057 7.523696 8.673369 37 H 6.527502 5.375436 7.590387 6.621019 7.638761 38 H 6.927914 5.493321 7.831225 6.589766 7.690651 39 H 8.742520 7.056203 9.650286 8.145990 9.392190 40 H 11.160582 10.311507 12.408547 11.647650 12.640892 41 H 11.164992 9.507454 12.113429 10.597357 11.862706 42 H 9.275038 8.864433 10.475333 10.112716 10.866508 43 H 2.893657 4.318055 4.226684 5.310433 5.280660 44 H 9.868461 8.761780 10.700660 9.684688 10.623045 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873861 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542913 3.312227 0.000000 34 H 10.058496 2.565104 1.776635 0.000000 35 H 8.217832 3.060441 4.286116 4.714886 0.000000 36 H 9.943149 2.496472 4.740448 4.513671 1.773203 37 H 8.929658 2.487163 4.911738 4.842336 1.770642 38 H 8.877673 4.030776 2.560994 3.493459 3.464484 39 H 10.550663 4.310621 4.500695 4.652960 3.455202 40 H 14.000042 4.536776 6.138610 4.708168 6.439257 41 H 13.013253 5.809566 6.567533 6.204944 5.485710 42 H 12.184127 4.674075 3.656309 2.544771 6.692809 43 H 6.608128 5.157158 4.584696 5.188158 5.963968 44 H 11.679570 6.869987 4.781296 5.187250 7.118222 45 H 4.580052 6.829907 5.822417 6.886269 6.743324 46 H 4.593947 5.574520 4.861661 6.218386 3.671029 47 H 2.674325 8.946702 7.719861 9.030251 8.213127 48 H 2.673213 8.048687 7.041217 8.551430 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116939 4.647603 2.381580 0.000000 40 H 4.947231 6.184765 5.997771 4.953095 0.000000 41 H 4.479452 6.245564 4.718337 2.499416 4.300262 42 H 6.157949 6.977202 4.550685 5.270002 4.180376 43 H 6.856122 5.696424 6.559557 8.254945 9.368412 44 H 7.139461 8.291783 3.748842 4.557411 6.651523 45 H 8.034282 6.818248 7.356722 9.205905 11.167301 46 H 5.409360 4.673337 4.710939 6.088199 9.580723 47 H 9.744483 8.545441 8.813026 10.686980 13.296086 48 H 7.740087 6.971235 6.776922 8.169658 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035467 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466327 4.165387 9.284469 0.000000 45 H 11.572423 9.170746 2.215659 10.156778 0.000000 46 H 8.519707 8.394404 4.799358 8.135869 4.297713 47 H 13.148646 11.230424 4.669997 11.550442 2.454574 48 H 10.575234 10.625097 6.335721 9.833293 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935825 0.0605729 0.0594233 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 3101.9881127974 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1332 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 2051 113. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000485 -0.000004244 -0.000002003 2 9 -0.000000204 -0.000003070 -0.000002007 3 9 0.000000414 0.000002032 -0.000002535 4 8 0.000000190 0.000001794 0.000000671 5 7 -0.000000120 -0.000001766 0.000003168 6 7 0.000000034 -0.000000262 -0.000001068 7 7 -0.000000053 0.000000364 0.000004132 8 7 -0.000000128 -0.000001727 0.000004975 9 7 0.000000192 0.000003318 0.000002610 10 6 0.000000136 0.000000033 -0.000000325 11 6 0.000000081 -0.000000490 -0.000002359 12 6 -0.000000187 -0.000002009 0.000001273 13 6 0.000000200 0.000000637 -0.000000912 14 6 0.000000320 0.000001496 -0.000003866 15 6 0.000000047 -0.000001357 -0.000001954 16 6 -0.000000194 -0.000001015 -0.000001724 17 6 0.000000160 0.000002681 -0.000000834 18 6 -0.000000150 -0.000001543 -0.000001088 19 6 -0.000000007 -0.000000546 -0.000002434 20 6 0.000000327 0.000003156 -0.000001120 21 6 -0.000000758 -0.000002328 0.000003445 22 6 -0.000000275 -0.000003705 -0.000001233 23 6 0.000000219 0.000001557 -0.000002086 24 6 -0.000000061 -0.000000536 -0.000000053 25 6 -0.000000464 0.000000051 0.000005798 26 6 -0.000000279 -0.000001791 0.000000295 27 6 0.000000088 0.000001718 0.000000269 28 6 -0.000000164 -0.000000819 0.000001164 29 6 0.000000114 0.000002717 0.000000815 30 6 0.000000061 0.000001463 0.000001350 31 6 0.000000438 0.000002554 0.000001885 32 1 -0.000000083 -0.000001761 -0.000003253 33 1 -0.000000242 -0.000001993 0.000001985 34 1 -0.000000390 -0.000003447 0.000000547 35 1 0.000000394 0.000002784 -0.000003028 36 1 0.000000360 0.000002138 -0.000004292 37 1 0.000000303 0.000001092 -0.000005375 38 1 0.000000073 0.000002006 0.000002210 39 1 0.000000429 0.000003923 0.000000014 40 1 -0.000000055 -0.000001819 -0.000003023 41 1 0.000000540 0.000004808 -0.000000941 42 1 -0.000000486 -0.000004126 0.000002622 43 1 -0.000000435 -0.000005060 -0.000000970 44 1 -0.000000091 0.000001179 0.000006864 45 1 -0.000000352 -0.000003519 0.000000112 46 1 0.000000311 0.000002703 -0.000000125 47 1 -0.000000197 -0.000001763 0.000001355 48 1 0.000000427 0.000004493 0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006864 RMS 0.000002063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000050 Search for a local minimum. Step number 109 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 10 11 12 13 14 15 16 17 18 19 20 21 109 Trust test= 0.00D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 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 0 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 0 Eigenvalues --- 0.00130 0.00250 0.00293 0.00425 0.00547 Eigenvalues --- 0.00726 0.00998 0.01347 0.01431 0.01517 Eigenvalues --- 0.01572 0.01806 0.01919 0.02030 0.02042 Eigenvalues --- 0.02103 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02430 Eigenvalues --- 0.02466 0.02493 0.02842 0.03856 0.04045 Eigenvalues --- 0.04921 0.04997 0.05164 0.05491 0.05629 Eigenvalues --- 0.05676 0.05859 0.06546 0.06808 0.07098 Eigenvalues --- 0.08003 0.08099 0.08597 0.09297 0.12618 Eigenvalues --- 0.14363 0.14590 0.15533 0.15968 0.15999 Eigenvalues --- 0.16002 0.16008 0.16015 0.16029 0.16033 Eigenvalues --- 0.16059 0.16110 0.16218 0.16390 0.17366 Eigenvalues --- 0.17772 0.18783 0.19511 0.20353 0.21892 Eigenvalues --- 0.22467 0.22758 0.23264 0.23811 0.23948 Eigenvalues --- 0.24297 0.24393 0.24841 0.24965 0.25004 Eigenvalues --- 0.25110 0.25760 0.26031 0.26710 0.27035 Eigenvalues --- 0.27790 0.29230 0.29547 0.30494 0.32031 Eigenvalues --- 0.32711 0.33045 0.33871 0.34271 0.34477 Eigenvalues --- 0.34523 0.34530 0.34587 0.35051 0.35322 Eigenvalues --- 0.35376 0.35396 0.35426 0.35547 0.35622 Eigenvalues --- 0.35663 0.35926 0.35957 0.36268 0.36791 Eigenvalues --- 0.37254 0.41712 0.41870 0.42246 0.42692 Eigenvalues --- 0.43255 0.44552 0.45051 0.45590 0.46505 Eigenvalues --- 0.46667 0.46885 0.46987 0.47441 0.47663 Eigenvalues --- 0.48140 0.48530 0.48980 0.50825 0.51673 Eigenvalues --- 0.52522 0.53140 0.55007 0.55373 0.60196 Eigenvalues --- 0.62695 0.63450 1.22201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.44703374D-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= 1.29637245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 -0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 -0.00000 -0.00000 1.95782 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89785 0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 0.00000 0.00000 1.98689 A37 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 -0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 -0.00000 0.00000 -0.00000 -0.00000 2.00116 A46 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13635 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 -0.00000 0.00000 0.00000 0.00000 1.92799 A58 2.10415 -0.00000 0.00000 -0.00000 -0.00000 2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 -0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 -0.00000 0.00000 -0.00000 -0.00000 2.12132 A64 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 A66 2.01553 0.00000 0.00000 0.00000 0.00000 2.01553 A67 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 -0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09756 -0.00000 0.00000 0.00000 0.00000 2.09756 A71 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A72 2.11121 0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07336 0.00000 0.00000 0.00000 0.00000 2.07336 A74 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A75 2.09264 -0.00000 0.00000 -0.00000 -0.00000 2.09264 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 0.00000 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0.00000 0.00000 0.00093 D121 -0.00066 0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.115272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590299 2 9 0 -3.561218 -1.044534 1.720198 3 9 0 -6.948469 -0.992499 -1.519586 4 8 0 -0.807965 0.396976 -1.196144 5 7 0 -2.255497 1.996877 0.865946 6 7 0 1.600499 -1.023720 0.196345 7 7 0 -2.029990 2.790302 -0.216730 8 7 0 -3.936929 3.410365 0.845890 9 7 0 8.793499 0.589426 -1.734732 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249884 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759860 -2.411120 -0.971224 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939267 -0.822875 0.435770 17 6 0 -3.439742 -0.164642 -1.786895 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033544 0.123076 20 6 0 -4.766595 -0.363460 -2.154538 21 6 0 -3.398354 2.372216 1.469226 22 6 0 2.417463 -1.094121 2.365326 23 6 0 -5.661036 -0.795930 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173473 26 6 0 5.138159 -0.428329 1.262852 27 6 0 4.130930 -0.412519 -0.931876 28 6 0 6.369391 -0.129017 0.707638 29 6 0 5.357838 -0.113194 -1.499510 30 6 0 6.490291 0.031071 -0.682842 31 6 0 7.754767 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386717 1.149851 1.197310 34 1 0 -1.753141 0.369436 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751781 -2.572785 -1.400851 37 1 0 -0.343380 -3.382356 -0.695412 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718393 0.168887 -2.525224 40 1 0 -5.976047 -1.367664 0.874754 41 1 0 -5.107011 -0.188739 -3.168409 42 1 0 -3.781569 1.871228 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188794 4.403063 -0.906441 45 1 0 5.064397 -0.547700 2.339266 46 1 0 3.252312 -0.524467 -1.557674 47 1 0 7.243062 -0.017188 1.340813 48 1 0 5.449593 0.010663 -2.573435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899376 3.418309 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719533 3.123797 4.943792 7 N 5.806093 4.560956 6.340225 2.860176 1.361090 8 N 6.986249 4.555404 5.835243 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372643 2.406248 1.448800 13 C 4.964206 2.371855 4.139876 2.421610 2.835634 14 C 3.988494 4.118121 6.372761 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731331 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114654 2.357844 4.143372 4.582590 21 C 5.763887 3.429824 5.732157 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799911 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774632 25 C 6.932058 5.056355 6.174713 4.065196 2.089829 26 C 4.688126 8.733157 12.415588 6.487233 7.791361 27 C 4.985196 8.161010 11.110125 5.011767 7.058598 28 C 6.063033 10.023993 13.530393 7.444159 8.884435 29 C 6.297778 9.528036 12.337698 6.194307 8.246857 30 C 6.763945 10.390590 13.503633 7.325429 9.096810 31 C 8.182724 11.783208 14.765583 8.563174 10.367121 32 H 2.792925 2.385758 6.101407 3.303152 4.044566 33 H 3.170873 3.894379 7.418070 2.544187 2.078363 34 H 3.159271 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901495 2.519171 5.198592 36 H 4.846536 3.917979 5.432953 3.122847 5.125808 37 H 3.965151 4.653500 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952789 2.578873 2.611364 5.840517 5.016244 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636791 2.990631 5.760680 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060508 6.588797 44 H 7.884880 6.059228 6.604785 4.669154 3.130835 45 H 4.405428 8.662063 12.625274 6.919262 7.888371 46 H 4.927606 7.578859 10.211584 4.179189 6.524345 47 H 6.756441 10.859643 14.509744 8.451433 9.721347 48 H 7.127399 10.037103 12.483144 6.418972 8.668495 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148815 13.292144 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835956 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680330 3.328749 4.134558 11.885782 1.529509 14 C 2.976473 5.407152 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138375 4.253061 12.993421 2.566595 17 C 5.484094 3.631048 4.467597 12.256570 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024721 4.696081 14.280176 3.858789 20 C 6.819273 4.603295 4.892103 13.600014 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512917 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194948 4.979875 14.531087 4.325238 24 C 2.452588 6.937156 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340843 4.068920 26 C 3.742588 7.995693 9.862386 4.835581 6.806981 27 C 2.837169 6.980432 9.103035 4.836116 5.720667 28 C 4.878959 8.940161 10.898007 3.515342 7.934956 29 C 4.221679 8.040884 10.213180 3.514650 7.021094 30 C 5.078938 8.968043 11.067229 2.592875 8.036574 31 C 6.469144 10.141213 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110526 2.718627 4.223437 9.653358 2.161683 34 H 4.064622 3.309015 3.924238 11.197935 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499295 6.754317 11.014262 2.759547 37 H 3.183876 6.416814 7.837746 10.016876 3.494605 38 H 3.847876 2.036847 4.123856 9.899591 1.933668 39 H 5.242335 3.560177 4.832848 11.546661 2.715847 40 H 7.614630 5.835357 5.195036 15.125445 4.720079 41 H 7.550461 5.201456 5.516995 13.995897 4.713406 42 H 6.478838 3.238610 2.155982 13.283106 3.897697 43 H 3.361847 7.264603 8.657270 7.724531 5.755564 44 H 7.321437 2.102267 2.148444 12.601795 4.909997 45 H 4.100889 8.246557 9.945870 5.638858 7.038921 46 H 2.460554 6.378757 8.540797 5.654808 5.005808 47 H 5.844778 9.813125 11.704070 3.497258 8.886349 48 H 4.853571 8.320133 10.552561 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175798 3.077138 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463752 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841967 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798527 2.532144 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180256 26 C 6.159967 6.686679 8.310121 6.611292 4.721901 27 C 5.226541 6.042650 7.130993 5.283538 4.131420 28 C 7.355512 7.864162 9.434607 7.671557 5.972226 29 C 6.590226 7.322478 8.409752 6.556354 5.515669 30 C 7.549007 8.152076 9.487563 7.655857 6.312835 31 C 8.920467 9.489956 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741837 39 H 3.743122 3.894108 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336147 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752557 8.532902 6.953679 4.842991 46 H 4.581351 5.543493 6.331372 4.472238 3.732724 47 H 8.292673 8.714796 10.397279 8.667363 6.866172 48 H 7.060263 7.833653 8.699382 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401356 4.127915 6.923521 4.113615 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779463 1.463898 9.287156 9.147580 25 C 4.566205 4.128954 7.413986 5.155740 4.760373 26 C 9.123562 9.107737 2.503404 10.489831 10.477926 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121415 3.772486 11.691091 11.500313 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993137 4.270643 11.837826 11.359535 31 C 11.873218 11.218163 5.694047 13.171560 12.572852 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199794 4.724655 4.237560 5.202145 35 H 4.539353 3.777870 4.083896 5.555850 4.933735 36 H 3.349694 2.966040 5.334029 4.133217 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550461 38 H 3.973921 2.854278 4.934474 5.021096 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307297 4.621232 7.160112 3.950649 5.121864 43 H 7.561721 8.271440 2.221414 8.914804 9.539526 44 H 5.447492 4.658551 8.147610 5.912385 5.173678 45 H 9.206790 9.460038 2.733649 10.582458 10.810950 46 H 7.468713 6.705640 2.674490 8.703321 8.042702 47 H 11.247787 11.132232 4.647639 12.615164 12.512764 48 H 9.894482 8.925786 4.628870 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026601 2.531918 9.800240 0.000000 25 C 2.087876 7.663843 5.218621 8.240857 0.000000 26 C 8.986528 3.010136 11.079746 1.404559 9.261215 27 C 8.379150 3.777843 9.802796 1.404032 8.284849 28 C 10.111628 4.392845 12.196990 2.426376 10.191833 29 C 9.574004 4.954290 11.044420 2.426678 9.309575 30 C 10.387379 5.210117 12.189877 2.806850 10.221500 31 C 11.661011 6.609103 13.463824 4.230265 11.360632 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770195 3.893247 34 H 2.650192 4.433254 5.189381 6.035042 4.135253 35 H 6.311145 4.898833 5.690177 4.866033 6.504188 36 H 5.949922 5.809744 4.299431 6.363400 6.446796 37 H 6.865392 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.679999 3.226884 39 H 4.612227 7.203449 3.373450 7.386031 4.188987 40 H 4.580895 8.529222 2.162871 10.014058 5.866168 41 H 5.566476 9.384010 2.144896 9.807551 5.255285 42 H 1.081392 6.871798 4.810557 8.371953 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506092 5.763711 8.848843 1.081007 45 H 8.994500 2.702872 11.293047 2.164293 9.476077 46 H 7.860296 4.051100 8.925171 2.148091 7.682235 47 H 10.907129 5.049339 13.172446 3.409733 11.037110 48 H 10.010305 5.899637 11.225780 3.410383 9.555906 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517056 8.391005 33 H 5.746234 5.232932 6.893496 6.470551 7.216639 34 H 6.978746 6.630211 8.243287 7.949884 8.682473 35 H 6.243822 4.595709 7.172040 5.786741 6.984208 36 H 7.691897 6.284343 8.739059 7.523696 8.673370 37 H 6.527507 5.375435 7.590392 6.621019 7.638763 38 H 6.927907 5.493323 7.831218 6.589767 7.690648 39 H 8.742516 7.056204 9.650282 8.145991 9.392189 40 H 11.160580 10.311508 12.408545 11.647651 12.640892 41 H 11.164989 9.507455 12.113426 10.597358 11.862705 42 H 9.275032 8.864435 10.475328 10.112718 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868451 8.761783 10.700649 9.684690 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542910 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842335 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464485 39 H 10.550662 4.310621 4.500695 4.652960 3.455204 40 H 14.000042 4.536777 6.138609 4.708168 6.439259 41 H 13.013253 5.809567 6.567533 6.204944 5.485712 42 H 12.184126 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188155 5.963968 44 H 11.679565 6.869986 4.781296 5.187250 7.118222 45 H 4.580052 6.829907 5.822405 6.886259 6.743326 46 H 4.593947 5.574520 4.861668 6.218390 3.671026 47 H 2.674325 8.946702 7.719852 9.030243 8.213129 48 H 2.673213 8.048687 7.041220 8.551432 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269997 4.180368 43 H 6.856123 5.696425 6.559554 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557409 6.651520 45 H 8.034284 6.818255 7.356712 9.205899 11.167298 46 H 5.409357 4.673332 4.710947 6.088203 9.580725 47 H 9.744485 8.545448 8.813017 10.686976 13.296083 48 H 7.740086 6.971233 6.776927 8.169660 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423337 7.520675 0.000000 44 H 5.466324 4.165387 9.284466 0.000000 45 H 11.572419 9.170736 2.215658 10.156763 0.000000 46 H 8.519711 8.394411 4.799358 8.135878 4.297713 47 H 13.148643 11.230417 4.669997 11.550428 2.454574 48 H 10.575237 10.625102 6.335720 9.833300 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883661823 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2096 117. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1354 387. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.50D-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 -0.000000460 -0.000004225 -0.000002002 2 9 -0.000000218 -0.000003056 -0.000002078 3 9 0.000000362 0.000002021 -0.000002556 4 8 0.000000207 0.000001792 0.000000699 5 7 -0.000000225 -0.000001748 0.000003275 6 7 -0.000000022 -0.000000292 -0.000001018 7 7 -0.000000031 0.000000390 0.000004086 8 7 -0.000000068 -0.000001801 0.000004982 9 7 0.000000267 0.000003333 0.000002569 10 6 0.000000088 0.000000014 -0.000000315 11 6 0.000000084 -0.000000519 -0.000002362 12 6 -0.000000150 -0.000002016 0.000001264 13 6 0.000000179 0.000000598 -0.000000871 14 6 0.000000298 0.000001524 -0.000003849 15 6 0.000000036 -0.000001325 -0.000002035 16 6 -0.000000139 -0.000001035 -0.000001741 17 6 0.000000194 0.000002674 -0.000000801 18 6 -0.000000181 -0.000001509 -0.000001113 19 6 0.000000009 -0.000000540 -0.000002432 20 6 0.000000324 0.000003162 -0.000001138 21 6 -0.000000744 -0.000002331 0.000003478 22 6 -0.000000239 -0.000003722 -0.000001162 23 6 0.000000227 0.000001558 -0.000002041 24 6 -0.000000030 -0.000000531 -0.000000079 25 6 -0.000000461 0.000000068 0.000005783 26 6 -0.000000245 -0.000001770 0.000000282 27 6 0.000000167 0.000001716 0.000000279 28 6 -0.000000124 -0.000000790 0.000001062 29 6 0.000000201 0.000002719 0.000000861 30 6 0.000000113 0.000001477 0.000001279 31 6 0.000000133 0.000002487 0.000002038 32 1 -0.000000076 -0.000001761 -0.000003270 33 1 -0.000000269 -0.000001963 0.000001998 34 1 -0.000000391 -0.000003425 0.000000518 35 1 0.000000387 0.000002776 -0.000003033 36 1 0.000000362 0.000002136 -0.000004298 37 1 0.000000307 0.000001081 -0.000005381 38 1 0.000000081 0.000002025 0.000002182 39 1 0.000000419 0.000003912 0.000000017 40 1 -0.000000054 -0.000001819 -0.000003020 41 1 0.000000537 0.000004812 -0.000000951 42 1 -0.000000470 -0.000004122 0.000002618 43 1 -0.000000448 -0.000005073 -0.000000979 44 1 -0.000000086 0.000001204 0.000006825 45 1 -0.000000350 -0.000003536 0.000000125 46 1 0.000000299 0.000002710 -0.000000134 47 1 -0.000000220 -0.000001774 0.000001340 48 1 0.000000420 0.000004494 0.000001101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006825 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000041 Search for a local minimum. Step number 110 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 11 12 13 14 15 16 17 18 19 20 21 110 DE= -3.46D-11 DEPred=-1.12D-12 R= 3.10D+01 Trust test= 3.10D+01 RLast= 1.76D-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 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 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 0 0 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00132 0.00250 0.00294 0.00425 0.00546 Eigenvalues --- 0.00726 0.00999 0.01352 0.01429 0.01517 Eigenvalues --- 0.01573 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02105 0.02118 0.02129 0.02156 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02431 Eigenvalues --- 0.02466 0.02490 0.02843 0.03856 0.04043 Eigenvalues --- 0.04924 0.04994 0.05162 0.05488 0.05629 Eigenvalues --- 0.05676 0.05861 0.06546 0.06810 0.07100 Eigenvalues --- 0.08010 0.08100 0.08595 0.09283 0.12622 Eigenvalues --- 0.14360 0.14616 0.15497 0.15975 0.16000 Eigenvalues --- 0.16003 0.16009 0.16015 0.16029 0.16045 Eigenvalues --- 0.16062 0.16106 0.16212 0.16396 0.17333 Eigenvalues --- 0.17739 0.18762 0.19528 0.20240 0.21888 Eigenvalues --- 0.22463 0.22750 0.23270 0.23803 0.23923 Eigenvalues --- 0.24291 0.24392 0.24867 0.24965 0.25006 Eigenvalues --- 0.25118 0.25757 0.26033 0.26693 0.27076 Eigenvalues --- 0.27785 0.29238 0.29558 0.30525 0.32059 Eigenvalues --- 0.32718 0.33115 0.33835 0.34272 0.34472 Eigenvalues --- 0.34524 0.34528 0.34590 0.35045 0.35315 Eigenvalues --- 0.35377 0.35397 0.35430 0.35547 0.35616 Eigenvalues --- 0.35661 0.35910 0.35956 0.36293 0.36784 Eigenvalues --- 0.37267 0.41749 0.41882 0.42250 0.42719 Eigenvalues --- 0.43213 0.44474 0.45023 0.45581 0.46523 Eigenvalues --- 0.46685 0.46888 0.47282 0.47454 0.47752 Eigenvalues --- 0.48154 0.48632 0.49047 0.50767 0.51666 Eigenvalues --- 0.52579 0.53130 0.55117 0.55388 0.60270 Eigenvalues --- 0.62722 0.63549 1.22178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-9.29206970D-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= 1.31545467D-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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56173 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 -0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.729202D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457133 2.590299 2 9 0 -3.561217 -1.044535 1.720199 3 9 0 -6.948470 -0.992498 -1.519584 4 8 0 -0.807965 0.396975 -1.196145 5 7 0 -2.255496 1.996878 0.865945 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029988 2.790302 -0.216732 8 7 0 -3.936928 3.410366 0.845887 9 7 0 8.793498 0.589429 -1.734731 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249885 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411121 -0.971223 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895495 1.030517 19 6 0 -5.271989 -1.033544 0.123077 20 6 0 -4.766596 -0.363460 -2.154536 21 6 0 -3.398353 2.372217 1.469224 22 6 0 2.417463 -1.094122 2.365326 23 6 0 -5.661036 -0.795930 -1.187257 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067696 3.617780 -0.173475 26 6 0 5.138159 -0.428332 1.262853 27 6 0 4.130930 -0.412516 -0.931876 28 6 0 6.369391 -0.129020 0.707638 29 6 0 5.357838 -0.113190 -1.499509 30 6 0 6.490291 0.031072 -0.682841 31 6 0 7.754766 0.337879 -1.259975 32 1 0 -1.481428 -1.970429 1.006732 33 1 0 -0.386717 1.149851 1.197309 34 1 0 -1.753141 0.369437 2.022095 35 1 0 -0.119316 -1.965826 -1.733876 36 1 0 -1.751781 -2.572785 -1.400850 37 1 0 -0.343381 -3.382357 -0.695411 38 1 0 -1.066910 1.333379 -1.264873 39 1 0 -2.718394 0.168887 -2.525223 40 1 0 -5.976046 -1.367664 0.874756 41 1 0 -5.107012 -0.188738 -3.168407 42 1 0 -3.781569 1.871230 2.347614 43 1 0 3.091540 -1.057682 3.209262 44 1 0 -3.188793 4.403062 -0.906444 45 1 0 5.064398 -0.547706 2.339266 46 1 0 3.252312 -0.524462 -1.557673 47 1 0 7.243063 -0.017192 1.340813 48 1 0 5.449592 0.010669 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687470 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899377 3.418311 6.054016 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123797 4.943792 7 N 5.806094 4.560958 6.340225 2.860175 1.361090 8 N 6.986250 4.555406 5.835242 4.800085 2.196716 9 N 9.349465 12.932338 15.822716 9.618483 11.437863 10 C 3.770000 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964206 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981200 4.315274 16 C 5.209456 1.357133 3.592699 3.735804 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543162 6.290644 9.970321 4.343083 5.731331 19 C 6.531898 2.340440 2.347468 4.869726 4.339877 20 C 7.366536 4.114654 2.357844 4.143372 4.582589 21 C 5.763888 3.429826 5.732155 4.209024 1.345715 22 C 1.710461 6.013590 10.140195 5.030987 5.799912 23 C 7.480102 3.595044 1.344085 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774631 25 C 6.932059 5.056357 6.174713 4.065196 2.089829 26 C 4.688126 8.733157 12.415589 6.487233 7.791362 27 C 4.985196 8.161009 11.110125 5.011766 7.058596 28 C 6.063033 10.023992 13.530393 7.444159 8.884435 29 C 6.297778 9.528035 12.337698 6.194306 8.246854 30 C 6.763945 10.390589 13.503634 7.325429 9.096808 31 C 8.182724 11.783208 14.765584 8.563174 10.367120 32 H 2.792925 2.385757 6.101407 3.303152 4.044567 33 H 3.170874 3.894380 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962468 6.901496 2.519171 5.198592 36 H 4.846535 3.917978 5.432953 3.122846 5.125808 37 H 3.965151 4.653499 7.072333 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973976 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880186 40 H 6.952788 2.578873 2.611363 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636792 2.990634 5.760678 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884881 6.059230 6.604785 4.669154 3.130835 45 H 4.405428 8.662062 12.625275 6.919263 7.888373 46 H 4.927606 7.578858 10.211584 4.179186 6.524341 47 H 6.756441 10.859642 14.509745 8.451435 9.721348 48 H 7.127399 10.037102 12.483144 6.418971 8.668491 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148813 13.292141 0.000000 10 C 3.259168 2.981870 4.402339 10.470674 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659952 2.431540 3.608372 10.605846 1.545998 13 C 4.680330 3.328749 4.134558 11.885782 1.529509 14 C 2.976474 5.407151 6.876435 10.042554 2.541766 15 C 1.301290 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138376 4.253062 12.993421 2.566595 17 C 5.484094 3.631048 4.467596 12.256571 2.548475 18 C 1.377935 6.116900 7.904878 6.863497 4.428012 19 C 6.872886 5.024722 4.696081 14.280176 3.858790 20 C 6.819274 4.603295 4.892101 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731257 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979874 14.531088 4.325238 24 C 2.452589 6.937155 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340841 4.068920 26 C 3.742588 7.995694 9.862386 4.835581 6.806982 27 C 2.837170 6.980429 9.103032 4.836116 5.720666 28 C 4.878959 8.940161 10.898007 3.515342 7.934956 29 C 4.221680 8.040880 10.213177 3.514650 7.021093 30 C 5.078939 8.968041 11.067227 2.592875 8.036574 31 C 6.469144 10.141211 12.270719 1.169459 9.362332 32 H 3.324343 4.945942 5.916781 10.938126 2.137609 33 H 3.110525 2.718627 4.223437 9.653356 2.161684 34 H 4.064622 3.309015 3.924238 11.197934 2.202371 35 H 2.751560 5.345386 7.080450 9.271870 2.816164 36 H 4.023484 5.499294 6.754316 11.014263 2.759547 37 H 3.183876 6.416813 7.837746 10.016877 3.494605 38 H 3.847876 2.036846 4.123855 9.899590 1.933668 39 H 5.242336 3.560176 4.832845 11.546662 2.715847 40 H 7.614630 5.835358 5.195037 15.125445 4.720079 41 H 7.550462 5.201455 5.516992 13.995898 4.713407 42 H 6.478838 3.238610 2.155982 13.283104 3.897697 43 H 3.361847 7.264603 8.657271 7.724530 5.755564 44 H 7.321436 2.102266 2.148444 12.601792 4.909997 45 H 4.100889 8.246560 9.945873 5.638858 7.038922 46 H 2.460554 6.378752 8.540792 5.654808 5.005806 47 H 5.844778 9.813127 11.704072 3.497258 8.886349 48 H 4.853571 8.320128 10.552556 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590788 4.895072 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740861 4.805717 2.441078 4.652643 6.155176 21 C 4.798528 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180256 26 C 6.159967 6.686680 8.310122 6.611292 4.721901 27 C 5.226541 6.042648 7.130992 5.283540 4.131420 28 C 7.355512 7.864162 9.434607 7.671557 5.972226 29 C 6.590227 7.322476 8.409751 6.556355 5.515669 30 C 7.549008 8.152075 9.487564 7.655858 6.312835 31 C 8.920467 9.489954 10.793054 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592661 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493327 41 H 5.620949 5.718601 3.426272 5.353909 7.006904 42 H 4.941144 2.866207 3.708796 6.203542 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034438 45 H 6.337648 6.752559 8.532903 6.953678 4.842991 46 H 4.581351 5.543490 6.331371 4.472240 3.732725 47 H 8.292673 8.714796 10.397280 8.667363 6.866172 48 H 7.060264 7.833651 8.699382 6.854885 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127914 6.923521 4.113615 4.742115 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463897 9.287156 9.147581 25 C 4.566206 4.128953 7.413986 5.155741 4.760371 26 C 9.123562 9.107738 2.503404 10.489831 10.477926 27 C 8.195543 7.622833 2.482200 9.482272 8.981274 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148688 30 C 10.524077 9.993138 4.270643 11.837826 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003367 4.834077 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555850 4.933736 36 H 3.349694 2.966041 5.334029 4.133217 3.812909 37 H 4.556414 4.597008 4.285215 5.520690 5.550461 38 H 3.973921 2.854278 4.934474 5.021097 4.166346 39 H 3.352851 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307298 4.621231 7.160112 3.950649 5.121862 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447493 4.658550 8.147609 5.912385 5.173677 45 H 9.206791 9.460039 2.733648 10.582458 10.810951 46 H 7.468713 6.705640 2.674490 8.703320 8.042702 47 H 11.247787 11.132234 4.647639 12.615164 12.512765 48 H 9.894482 8.925786 4.628870 11.104677 10.231616 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713150 8.830171 0.000000 24 C 8.026600 2.531917 9.800241 0.000000 25 C 2.087875 7.663844 5.218620 8.240856 0.000000 26 C 8.986529 3.010135 11.079747 1.404559 9.261215 27 C 8.379148 3.777843 9.802797 1.404032 8.284845 28 C 10.111628 4.392845 12.196991 2.426376 10.191834 29 C 9.574001 4.954289 11.044420 2.426678 9.309571 30 C 10.387378 5.210116 12.189878 2.806850 10.221499 31 C 11.661009 6.609103 13.463824 4.230265 11.360630 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770195 3.893247 34 H 2.650192 4.433255 5.189380 6.035042 4.135253 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949922 5.809744 4.299432 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295839 7.529689 38 H 3.740334 5.586767 5.064185 5.679999 3.226884 39 H 4.612225 7.203450 3.373450 7.386032 4.188985 40 H 4.580896 8.529222 2.162871 10.014058 5.866170 41 H 5.566474 9.384011 2.144896 9.807552 5.255283 42 H 1.081392 6.871799 4.810556 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763710 8.848841 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476080 46 H 7.860293 4.051100 8.925171 2.148091 7.682230 47 H 10.907131 5.049338 13.172446 3.409733 11.037112 48 H 10.010301 5.899637 11.225781 3.410383 9.555901 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746235 5.232929 6.893496 6.470549 7.216638 34 H 6.978746 6.630210 8.243287 7.949883 8.682473 35 H 6.243822 4.595711 7.172040 5.786743 6.984209 36 H 7.691897 6.284345 8.739059 7.523697 8.673371 37 H 6.527507 5.375437 7.590392 6.621021 7.638764 38 H 6.927908 5.493321 7.831219 6.589765 7.690647 39 H 8.742518 7.056204 9.650284 8.145991 9.392190 40 H 11.160579 10.311508 12.408545 11.647651 12.640891 41 H 11.164990 9.507456 12.113428 10.597359 11.862706 42 H 9.275033 8.864433 10.475328 10.112716 10.866505 43 H 2.893656 4.318054 4.226682 5.310433 5.280659 44 H 9.868452 8.761779 10.700649 9.684686 10.623039 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542909 3.312228 0.000000 34 H 10.058493 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487164 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560993 3.493459 3.464484 39 H 10.550663 4.310622 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439259 41 H 13.013254 5.809567 6.567533 6.204943 5.485713 42 H 12.184124 4.674072 3.656311 2.544772 6.692806 43 H 6.608127 5.157158 4.584694 5.188156 5.963969 44 H 11.679563 6.869986 4.781295 5.187250 7.118221 45 H 4.580052 6.829907 5.822407 6.886261 6.743325 46 H 4.593947 5.574521 4.861664 6.218388 3.671028 47 H 2.674325 8.946702 7.719853 9.030244 8.213130 48 H 2.673213 8.048687 7.041217 8.551430 5.968595 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804783 0.000000 39 H 3.116941 4.647605 2.381580 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479455 6.245566 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269995 4.180368 43 H 6.856123 5.696425 6.559555 8.254945 9.368411 44 H 7.139459 8.291782 3.748841 4.557407 6.651521 45 H 8.034284 6.818254 7.356714 9.205901 11.167298 46 H 5.409359 4.673336 4.710943 6.088202 9.580725 47 H 9.744485 8.545447 8.813019 10.686977 13.296083 48 H 7.740088 6.971236 6.776924 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035458 0.000000 43 H 10.423338 7.520677 0.000000 44 H 5.466321 4.165387 9.284467 0.000000 45 H 11.572420 9.170739 2.215658 10.156766 0.000000 46 H 8.519711 8.394408 4.799358 8.135872 4.297713 47 H 13.148645 11.230418 4.669996 11.550429 2.454574 48 H 10.575238 10.625099 6.335720 9.833293 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883570017 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2272 2048. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2646 2160. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000278 -0.000004192 -0.000002095 2 9 -0.000000242 -0.000003041 -0.000002138 3 9 0.000000243 0.000002008 -0.000002587 4 8 0.000000133 0.000001903 0.000000722 5 7 -0.000000278 -0.000001498 0.000002983 6 7 0.000000052 -0.000000233 -0.000001283 7 7 -0.000000218 0.000000099 0.000004545 8 7 -0.000000493 -0.000001560 0.000005116 9 7 0.000000199 0.000003317 0.000002603 10 6 -0.000000047 0.000000060 -0.000000296 11 6 0.000000010 -0.000000480 -0.000002414 12 6 -0.000000266 -0.000001828 0.000001319 13 6 0.000000043 0.000000548 -0.000000964 14 6 0.000000289 0.000001499 -0.000003861 15 6 -0.000000152 -0.000001432 -0.000001805 16 6 0.000000053 -0.000000955 -0.000001851 17 6 0.000000359 0.000002655 -0.000000542 18 6 -0.000000116 -0.000001569 -0.000000741 19 6 0.000000056 -0.000000562 -0.000002318 20 6 0.000000398 0.000003197 -0.000001217 21 6 -0.000000233 -0.000002775 0.000003484 22 6 -0.000000347 -0.000003729 -0.000001179 23 6 0.000000234 0.000001546 -0.000002031 24 6 -0.000000046 -0.000000530 -0.000000082 25 6 -0.000000082 0.000000031 0.000005489 26 6 -0.000000189 -0.000001779 0.000000346 27 6 0.000000154 0.000001741 0.000000203 28 6 -0.000000124 -0.000000811 0.000001092 29 6 0.000000201 0.000002742 0.000000810 30 6 0.000000033 0.000001457 0.000001338 31 6 0.000000351 0.000002535 0.000001931 32 1 -0.000000033 -0.000001761 -0.000003272 33 1 -0.000000301 -0.000002019 0.000001996 34 1 -0.000000349 -0.000003422 0.000000472 35 1 0.000000397 0.000002778 -0.000003041 36 1 0.000000389 0.000002142 -0.000004285 37 1 0.000000315 0.000001067 -0.000005376 38 1 0.000000134 0.000001931 0.000002158 39 1 0.000000376 0.000003903 0.000000016 40 1 -0.000000082 -0.000001825 -0.000003020 41 1 0.000000515 0.000004811 -0.000000971 42 1 -0.000000520 -0.000004084 0.000002617 43 1 -0.000000509 -0.000005067 -0.000001063 44 1 -0.000000148 0.000001290 0.000006800 45 1 -0.000000353 -0.000003523 0.000000112 46 1 0.000000268 0.000002694 -0.000000151 47 1 -0.000000220 -0.000001765 0.000001339 48 1 0.000000424 0.000004486 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006800 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000026 Search for a local minimum. Step number 111 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 12 13 14 15 16 17 18 19 20 21 111 Trust test= 0.00D+00 RLast= 5.75D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 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 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 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00131 0.00249 0.00295 0.00426 0.00546 Eigenvalues --- 0.00726 0.00999 0.01357 0.01429 0.01518 Eigenvalues --- 0.01572 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02105 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02194 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02432 Eigenvalues --- 0.02466 0.02488 0.02840 0.03858 0.04042 Eigenvalues --- 0.04921 0.05002 0.05164 0.05490 0.05628 Eigenvalues --- 0.05676 0.05855 0.06550 0.06812 0.07097 Eigenvalues --- 0.08004 0.08095 0.08602 0.09279 0.12619 Eigenvalues --- 0.14341 0.14621 0.15496 0.15978 0.16001 Eigenvalues --- 0.16003 0.16009 0.16014 0.16029 0.16046 Eigenvalues --- 0.16064 0.16102 0.16217 0.16387 0.17344 Eigenvalues --- 0.17753 0.18743 0.19538 0.20266 0.21876 Eigenvalues --- 0.22463 0.22748 0.23280 0.23800 0.23923 Eigenvalues --- 0.24282 0.24392 0.24879 0.24970 0.25002 Eigenvalues --- 0.25116 0.25768 0.26030 0.26703 0.27090 Eigenvalues --- 0.27785 0.29231 0.29535 0.30479 0.32053 Eigenvalues --- 0.32679 0.33155 0.33809 0.34277 0.34462 Eigenvalues --- 0.34523 0.34528 0.34594 0.35045 0.35313 Eigenvalues --- 0.35377 0.35399 0.35431 0.35546 0.35616 Eigenvalues --- 0.35662 0.35904 0.35957 0.36331 0.36794 Eigenvalues --- 0.37302 0.41747 0.41890 0.42249 0.42720 Eigenvalues --- 0.43256 0.44441 0.44980 0.45592 0.46514 Eigenvalues --- 0.46683 0.46849 0.47279 0.47448 0.47700 Eigenvalues --- 0.48105 0.48635 0.48903 0.50798 0.51388 Eigenvalues --- 0.52567 0.53120 0.55116 0.55371 0.60292 Eigenvalues --- 0.62706 0.63622 1.22197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.87035636D-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= 1.31008866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000151 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56173 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 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2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 -0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 0.00000 0.00000 -0.00000 -0.00000 2.15217 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A71 2.07401 -0.00000 0.00000 -0.00000 -0.00000 2.07401 A72 2.11121 0.00000 0.00000 0.00000 0.00000 2.11121 A73 2.07337 0.00000 0.00000 0.00000 0.00000 2.07337 A74 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 0.00000 0.00000 0.00000 0.00000 2.10001 A77 2.09054 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00492 D85 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D86 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 D87 -3.13319 0.00000 0.00000 0.00000 0.00000 -3.13319 D88 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13589 -0.00000 0.00000 -0.00000 -0.00000 3.13589 D90 -0.00609 -0.00000 0.00000 -0.00000 -0.00000 -0.00609 D91 -0.01012 0.00000 0.00000 -0.00000 -0.00000 -0.01012 D92 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D93 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D94 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00182 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13970 -0.00000 0.00000 -0.00000 -0.00000 3.13970 D98 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D99 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.488929D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590299 2 9 0 -3.561218 -1.044535 1.720198 3 9 0 -6.948469 -0.992499 -1.519586 4 8 0 -0.807966 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865946 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029990 2.790302 -0.216731 8 7 0 -3.936929 3.410366 0.845889 9 7 0 8.793499 0.589426 -1.734732 10 6 0 -1.523646 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426838 0.829495 1.088578 13 6 0 -2.985993 -0.386917 -0.484876 14 6 0 -0.759860 -2.411120 -0.971224 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033544 0.123076 20 6 0 -4.766596 -0.363460 -2.154537 21 6 0 -3.398354 2.372216 1.469226 22 6 0 2.417463 -1.094121 2.365326 23 6 0 -5.661036 -0.795930 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173473 26 6 0 5.138160 -0.428330 1.262852 27 6 0 4.130930 -0.412518 -0.931876 28 6 0 6.369391 -0.129019 0.707638 29 6 0 5.357838 -0.113193 -1.499510 30 6 0 6.490291 0.031071 -0.682842 31 6 0 7.754767 0.337876 -1.259976 32 1 0 -1.481428 -1.970428 1.006731 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753141 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733876 36 1 0 -1.751781 -2.572784 -1.400850 37 1 0 -0.343380 -3.382356 -0.695412 38 1 0 -1.066911 1.333380 -1.264872 39 1 0 -2.718393 0.168887 -2.525223 40 1 0 -5.976047 -1.367665 0.874754 41 1 0 -5.107011 -0.188739 -3.168408 42 1 0 -3.781569 1.871229 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188795 4.403062 -0.906442 45 1 0 5.064398 -0.547702 2.339266 46 1 0 3.252312 -0.524465 -1.557674 47 1 0 7.243063 -0.017190 1.340813 48 1 0 5.449593 0.010665 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719533 3.123797 4.943792 7 N 5.806093 4.560957 6.340225 2.860175 1.361090 8 N 6.986250 4.555405 5.835243 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437866 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315275 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290645 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763888 3.429825 5.732157 4.209024 1.345714 22 C 1.710461 6.013591 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774633 25 C 6.932059 5.056355 6.174713 4.065196 2.089829 26 C 4.688126 8.733157 12.415589 6.487233 7.791363 27 C 4.985196 8.161010 11.110125 5.011767 7.058598 28 C 6.063033 10.023993 13.530393 7.444159 8.884436 29 C 6.297778 9.528036 12.337698 6.194307 8.246857 30 C 6.763945 10.390590 13.503634 7.325430 9.096810 31 C 8.182725 11.783209 14.765584 8.563174 10.367122 32 H 2.792925 2.385758 6.101407 3.303152 4.044567 33 H 3.170874 3.894379 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901495 2.519171 5.198592 36 H 4.846535 3.917978 5.432952 3.122847 5.125808 37 H 3.965151 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952789 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636791 2.990633 5.760680 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884880 6.059228 6.604785 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919263 7.888373 46 H 4.927606 7.578859 10.211584 4.179188 6.524344 47 H 6.756441 10.859643 14.509745 8.451434 9.721348 48 H 7.127399 10.037103 12.483144 6.418972 8.668495 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148816 13.292144 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680330 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876435 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138375 4.253062 12.993421 2.566595 17 C 5.484094 3.631048 4.467597 12.256571 2.548475 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024721 4.696081 14.280176 3.858789 20 C 6.819274 4.603295 4.892103 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731260 3.512918 22 C 2.318807 6.444812 7.935830 7.765220 4.747836 23 C 7.395684 5.194947 4.979875 14.531088 4.325238 24 C 2.452589 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995694 9.862387 4.835582 6.806982 27 C 2.837170 6.980432 9.103035 4.836116 5.720667 28 C 4.878959 8.940162 10.898009 3.515343 7.934956 29 C 4.221680 8.040884 10.213180 3.514651 7.021094 30 C 5.078939 8.968044 11.067230 2.592875 8.036575 31 C 6.469144 10.141214 12.270722 1.169459 9.362333 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161684 34 H 4.064622 3.309015 3.924238 11.197936 2.202371 35 H 2.751560 5.345386 7.080451 9.271870 2.816165 36 H 4.023484 5.499294 6.754317 11.014263 2.759547 37 H 3.183876 6.416813 7.837746 10.016876 3.494605 38 H 3.847877 2.036847 4.123856 9.899592 1.933668 39 H 5.242335 3.560176 4.832847 11.546661 2.715847 40 H 7.614630 5.835357 5.195037 15.125446 4.720079 41 H 7.550461 5.201456 5.516994 13.995898 4.713406 42 H 6.478839 3.238610 2.155982 13.283107 3.897697 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601796 4.909997 45 H 4.100889 8.246559 9.945872 5.638858 7.038922 46 H 2.460554 6.378756 8.540796 5.654808 5.005808 47 H 5.844778 9.813127 11.704072 3.497258 8.886350 48 H 4.853571 8.320132 10.552561 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406080 5.983122 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180256 26 C 6.159967 6.686680 8.310122 6.611292 4.721901 27 C 5.226541 6.042650 7.130993 5.283539 4.131420 28 C 7.355512 7.864163 9.434607 7.671557 5.972226 29 C 6.590226 7.322479 8.409752 6.556354 5.515669 30 C 7.549008 8.152077 9.487564 7.655857 6.312835 31 C 8.920468 9.489956 10.793055 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752559 8.532903 6.953679 4.842991 46 H 4.581351 5.543492 6.331372 4.472238 3.732724 47 H 8.292673 8.714797 10.397280 8.667363 6.866172 48 H 7.060264 7.833653 8.699383 6.854883 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127915 6.923522 4.113616 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779464 1.463898 9.287156 9.147580 25 C 4.566205 4.128954 7.413987 5.155740 4.760372 26 C 9.123563 9.107737 2.503404 10.489831 10.477926 27 C 8.195543 7.622833 2.482200 9.482272 8.981273 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802423 3.759234 10.792268 10.148687 30 C 10.524077 9.993137 4.270643 11.837827 11.359536 31 C 11.873219 11.218164 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966040 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285215 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307298 4.621232 7.160112 3.950650 5.121864 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447492 4.658550 8.147610 5.912385 5.173677 45 H 9.206791 9.460039 2.733649 10.582459 10.810951 46 H 7.468713 6.705640 2.674490 8.703321 8.042702 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894483 8.925786 4.628870 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240857 0.000000 26 C 8.986530 3.010136 11.079747 1.404559 9.261216 27 C 8.379150 3.777843 9.802797 1.404032 8.284849 28 C 10.111629 4.392845 12.196991 2.426376 10.191835 29 C 9.574004 4.954290 11.044420 2.426678 9.309575 30 C 10.387380 5.210117 12.189878 2.806850 10.221501 31 C 11.661012 6.609103 13.463824 4.230265 11.360633 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433255 5.189381 6.035043 4.135253 35 H 6.311146 4.898834 5.690176 4.866033 6.504187 36 H 5.949922 5.809744 4.299431 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740334 5.586767 5.064185 5.680000 3.226884 39 H 4.612227 7.203450 3.373450 7.386032 4.188986 40 H 4.580896 8.529222 2.162871 10.014058 5.866169 41 H 5.566476 9.384010 2.144896 9.807551 5.255285 42 H 1.081392 6.871799 4.810558 8.371954 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763710 8.848843 1.081007 45 H 8.994502 2.702872 11.293048 2.164293 9.476079 46 H 7.860296 4.051100 8.925171 2.148091 7.682235 47 H 10.907131 5.049339 13.172446 3.409734 11.037112 48 H 10.010305 5.899637 11.225781 3.410383 9.555905 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746236 5.232932 6.893497 6.470552 7.216640 34 H 6.978747 6.630211 8.243288 7.949884 8.682474 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284344 8.739059 7.523696 8.673370 37 H 6.527507 5.375435 7.590392 6.621019 7.638763 38 H 6.927909 5.493323 7.831220 6.589767 7.690649 39 H 8.742517 7.056204 9.650283 8.145991 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507456 12.113427 10.597358 11.862706 42 H 9.275033 8.864435 10.475329 10.112718 10.866507 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761783 10.700651 9.684690 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560994 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652960 3.455203 40 H 14.000042 4.536776 6.138609 4.708168 6.439258 41 H 13.013254 5.809567 6.567533 6.204944 5.485711 42 H 12.184126 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188156 5.963969 44 H 11.679566 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822407 6.886261 6.743326 46 H 4.593948 5.574520 4.861668 6.218390 3.671027 47 H 2.674326 8.946702 7.719853 9.030245 8.213130 48 H 2.673213 8.048687 7.041220 8.551432 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647604 2.381579 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269997 4.180369 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748841 4.557408 6.651520 45 H 8.034284 6.818255 7.356714 9.205900 11.167298 46 H 5.409358 4.673333 4.710946 6.088203 9.580726 47 H 9.744485 8.545447 8.813019 10.686977 13.296084 48 H 7.740087 6.971234 6.776927 8.169661 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466322 4.165387 9.284467 0.000000 45 H 11.572420 9.170738 2.215658 10.156765 0.000000 46 H 8.519711 8.394410 4.799358 8.135877 4.297713 47 H 13.148644 11.230418 4.669997 11.550430 2.454574 48 H 10.575237 10.625102 6.335721 9.833299 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594234 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 3101.9883004654 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 812 242. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2708 1517. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000279 -0.000004178 -0.000002064 2 9 -0.000000223 -0.000003060 -0.000002066 3 9 0.000000302 0.000002015 -0.000002570 4 8 0.000000177 0.000001882 0.000000684 5 7 -0.000000352 -0.000001558 0.000003078 6 7 0.000000098 -0.000000235 -0.000001333 7 7 -0.000000133 0.000000175 0.000004418 8 7 -0.000000369 -0.000001680 0.000005124 9 7 0.000000238 0.000003330 0.000002588 10 6 -0.000000001 0.000000076 -0.000000323 11 6 0.000000021 -0.000000502 -0.000002449 12 6 -0.000000279 -0.000001841 0.000001299 13 6 0.000000061 0.000000568 -0.000000961 14 6 0.000000290 0.000001481 -0.000003876 15 6 -0.000000139 -0.000001424 -0.000001769 16 6 -0.000000026 -0.000000970 -0.000001838 17 6 0.000000303 0.000002661 -0.000000624 18 6 -0.000000151 -0.000001559 -0.000000613 19 6 0.000000027 -0.000000558 -0.000002358 20 6 0.000000378 0.000003180 -0.000001185 21 6 -0.000000320 -0.000002692 0.000003490 22 6 -0.000000357 -0.000003745 -0.000001258 23 6 0.000000238 0.000001554 -0.000002044 24 6 -0.000000101 -0.000000541 -0.000000100 25 6 -0.000000186 0.000000105 0.000005503 26 6 -0.000000078 -0.000001757 0.000000369 27 6 0.000000221 0.000001760 0.000000060 28 6 -0.000000075 -0.000000761 0.000000738 29 6 0.000000480 0.000002768 0.000001039 30 6 0.000000170 0.000001492 0.000001266 31 6 -0.000000128 0.000002418 0.000002144 32 1 -0.000000063 -0.000001770 -0.000003245 33 1 -0.000000257 -0.000002015 0.000001988 34 1 -0.000000362 -0.000003445 0.000000507 35 1 0.000000402 0.000002793 -0.000003035 36 1 0.000000376 0.000002142 -0.000004286 37 1 0.000000314 0.000001079 -0.000005369 38 1 0.000000115 0.000001941 0.000002190 39 1 0.000000389 0.000003907 0.000000015 40 1 -0.000000069 -0.000001822 -0.000003020 41 1 0.000000517 0.000004810 -0.000000963 42 1 -0.000000511 -0.000004062 0.000002589 43 1 -0.000000492 -0.000005067 -0.000001066 44 1 -0.000000136 0.000001245 0.000006830 45 1 -0.000000380 -0.000003538 0.000000151 46 1 0.000000247 0.000002698 -0.000000135 47 1 -0.000000274 -0.000001782 0.000001354 48 1 0.000000375 0.000004480 0.000001123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006830 RMS 0.000002062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000035 Search for a local minimum. Step number 112 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 13 14 15 16 17 18 19 20 21 112 Trust test= 0.00D+00 RLast= 4.29D-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 -1 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 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 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00133 0.00249 0.00292 0.00426 0.00546 Eigenvalues --- 0.00725 0.00999 0.01357 0.01428 0.01518 Eigenvalues --- 0.01572 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02105 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02431 Eigenvalues --- 0.02466 0.02489 0.02840 0.03853 0.04040 Eigenvalues --- 0.04917 0.05001 0.05169 0.05492 0.05628 Eigenvalues --- 0.05676 0.05852 0.06552 0.06818 0.07096 Eigenvalues --- 0.08001 0.08109 0.08595 0.09289 0.12619 Eigenvalues --- 0.14354 0.14589 0.15516 0.15978 0.16001 Eigenvalues --- 0.16002 0.16008 0.16014 0.16029 0.16044 Eigenvalues --- 0.16060 0.16108 0.16213 0.16388 0.17356 Eigenvalues --- 0.17763 0.18731 0.19545 0.20278 0.21879 Eigenvalues --- 0.22464 0.22755 0.23278 0.23798 0.23936 Eigenvalues --- 0.24284 0.24395 0.24870 0.24974 0.24997 Eigenvalues --- 0.25109 0.25774 0.26032 0.26694 0.27084 Eigenvalues --- 0.27785 0.29220 0.29530 0.30450 0.32035 Eigenvalues --- 0.32659 0.33136 0.33829 0.34283 0.34467 Eigenvalues --- 0.34523 0.34527 0.34593 0.35049 0.35316 Eigenvalues --- 0.35377 0.35399 0.35428 0.35546 0.35618 Eigenvalues --- 0.35662 0.35914 0.35959 0.36309 0.36797 Eigenvalues --- 0.37307 0.41724 0.41911 0.42249 0.42712 Eigenvalues --- 0.43274 0.44683 0.44933 0.45588 0.46594 Eigenvalues --- 0.46715 0.46823 0.47080 0.47452 0.47699 Eigenvalues --- 0.48102 0.48599 0.48902 0.50890 0.51474 Eigenvalues --- 0.52550 0.53138 0.55052 0.55347 0.60281 Eigenvalues --- 0.62678 0.63573 1.22171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.93115125D-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= 1.32928644D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000474 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 -0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 0.00000 0.00000 0.00000 0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 -0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 -0.00000 0.00000 -0.00000 -0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92981 -0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 -0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89786 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 -0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 -0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 -0.00000 -0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A58 2.10415 -0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 -0.00000 0.00000 -0.00000 -0.00000 2.25097 A60 2.06812 -0.00000 0.00000 0.00000 0.00000 2.06812 A61 2.08404 0.00000 0.00000 -0.00000 -0.00000 2.08404 A62 2.13103 0.00000 0.00000 -0.00000 -0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 -0.00000 0.00000 -0.00000 -0.00000 2.01553 A67 2.11544 0.00000 0.00000 0.00000 0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 -0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07336 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 -0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D2 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 0.00000 0.00000 -0.00000 -0.00000 -3.13643 D5 -2.87903 -0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 -0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 -0.00000 0.00000 0.00000 0.00000 3.00415 D9 0.01596 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 0.00000 0.00000 0.00000 0.00000 -1.03730 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-0.00000 -0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-5.851161D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457130 2.590300 2 9 0 -3.561217 -1.044534 1.720199 3 9 0 -6.948470 -0.992502 -1.519584 4 8 0 -0.807966 0.396975 -1.196145 5 7 0 -2.255497 1.996879 0.865944 6 7 0 1.600500 -1.023719 0.196346 7 7 0 -2.029991 2.790302 -0.216734 8 7 0 -3.936928 3.410367 0.845886 9 7 0 8.793498 0.589427 -1.734732 10 6 0 -1.523647 -0.146202 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426838 0.829496 1.088576 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759859 -2.411121 -0.971222 15 6 0 0.517002 -1.309898 0.857778 16 6 0 -3.939266 -0.822876 0.435770 17 6 0 -3.439743 -0.164644 -1.786895 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123077 20 6 0 -4.766596 -0.363463 -2.154537 21 6 0 -3.398353 2.372218 1.469224 22 6 0 2.417463 -1.094120 2.365327 23 6 0 -5.661036 -0.795932 -1.187257 24 6 0 3.997933 -0.576518 0.456188 25 6 0 -3.067698 3.617780 -0.173477 26 6 0 5.138162 -0.428339 1.262852 27 6 0 4.130929 -0.412509 -0.931875 28 6 0 6.369393 -0.129028 0.707637 29 6 0 5.357837 -0.113183 -1.499508 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754767 0.337877 -1.259975 32 1 0 -1.481428 -1.970427 1.006732 33 1 0 -0.386718 1.149853 1.197308 34 1 0 -1.753141 0.369438 2.022094 35 1 0 -0.119315 -1.965825 -1.733875 36 1 0 -1.751780 -2.572785 -1.400849 37 1 0 -0.343380 -3.382356 -0.695410 38 1 0 -1.066912 1.333379 -1.264874 39 1 0 -2.718394 0.168884 -2.525224 40 1 0 -5.976046 -1.367665 0.874756 41 1 0 -5.107012 -0.188742 -3.168408 42 1 0 -3.781568 1.871232 2.347615 43 1 0 3.091539 -1.057680 3.209263 44 1 0 -3.188796 4.403061 -0.906446 45 1 0 5.064402 -0.547719 2.339265 46 1 0 3.252309 -0.524450 -1.557671 47 1 0 7.243066 -0.017206 1.340812 48 1 0 5.449590 0.010681 -2.573432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123798 4.943792 7 N 5.806094 4.560957 6.340225 2.860175 1.361090 8 N 6.986250 4.555406 5.835245 4.800086 2.196716 9 N 9.349465 12.932338 15.822716 9.618484 11.437864 10 C 3.770001 2.880339 5.669311 1.412115 2.464648 11 C 2.837431 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981201 4.315275 16 C 5.209456 1.357133 3.592699 3.735804 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970322 4.343084 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763888 3.429826 5.732158 4.209024 1.345714 22 C 1.710460 6.013590 10.140195 5.030989 5.799913 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131058 5.174414 6.774633 25 C 6.932059 5.056356 6.174714 4.065196 2.089829 26 C 4.688127 8.733158 12.415591 6.487237 7.791368 27 C 4.985196 8.161008 11.110124 5.011765 7.058593 28 C 6.063033 10.023994 13.530395 7.444162 8.884440 29 C 6.297778 9.528035 12.337698 6.194305 8.246853 30 C 6.763945 10.390589 13.503634 7.325430 9.096810 31 C 8.182724 11.783208 14.765584 8.563174 10.367121 32 H 2.792925 2.385757 6.101406 3.303152 4.044567 33 H 3.170874 3.894379 7.418071 2.544188 2.078363 34 H 3.159272 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901496 2.519171 5.198592 36 H 4.846535 3.917979 5.432953 3.122846 5.125808 37 H 3.965151 4.653499 7.072332 3.840563 5.918630 38 H 5.098158 4.559242 6.329875 0.973975 2.528508 39 H 6.396868 4.495147 4.500408 2.338421 3.880187 40 H 6.952788 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636791 2.990635 5.760683 4.855304 2.130734 43 H 2.444027 6.817378 11.098109 6.060510 6.588799 44 H 7.884881 6.059229 6.604785 4.669154 3.130835 45 H 4.405428 8.662065 12.625278 6.919269 7.888383 46 H 4.927606 7.578856 10.211583 4.179182 6.524335 47 H 6.756442 10.859644 14.509747 8.451439 9.721355 48 H 7.127399 10.037100 12.483143 6.418968 8.668486 6 7 8 9 10 6 N 0.000000 7 N 5.281842 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620402 11.148816 13.292143 0.000000 10 C 3.259169 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680331 3.328749 4.134560 11.885782 1.529509 14 C 2.976474 5.407151 6.876436 10.042553 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138375 4.253063 12.993421 2.566595 17 C 5.484095 3.631048 4.467598 12.256571 2.548475 18 C 1.377935 6.116902 7.904880 6.863497 4.428014 19 C 6.872886 5.024721 4.696083 14.280176 3.858789 20 C 6.819274 4.603294 4.892104 13.600015 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512918 22 C 2.318807 6.444814 7.935830 7.765220 4.747837 23 C 7.395684 5.194947 4.979877 14.531088 4.325238 24 C 2.452588 6.937158 8.888708 5.399723 5.566856 25 C 6.593356 1.327941 1.355612 12.340843 4.068920 26 C 3.742588 7.995701 9.862393 4.835581 6.806985 27 C 2.837169 6.980427 9.103029 4.836115 5.720665 28 C 4.878959 8.940168 10.898013 3.515342 7.934958 29 C 4.221679 8.040879 10.213175 3.514650 7.021092 30 C 5.078938 8.968044 11.067229 2.592875 8.036575 31 C 6.469143 10.141214 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938125 2.137609 33 H 3.110526 2.718628 4.223437 9.653357 2.161684 34 H 4.064622 3.309015 3.924237 11.197935 2.202371 35 H 2.751560 5.345386 7.080451 9.271869 2.816165 36 H 4.023484 5.499294 6.754318 11.014262 2.759547 37 H 3.183876 6.416813 7.837747 10.016875 3.494605 38 H 3.847877 2.036846 4.123856 9.899592 1.933668 39 H 5.242336 3.560176 4.832848 11.546662 2.715847 40 H 7.614630 5.835357 5.195039 15.125445 4.720079 41 H 7.550462 5.201455 5.516996 13.995899 4.713406 42 H 6.478838 3.238610 2.155982 13.283105 3.897698 43 H 3.361847 7.264605 8.657271 7.724531 5.755565 44 H 7.321437 2.102266 2.148445 12.601795 4.909997 45 H 4.100890 8.246571 9.945883 5.638857 7.038926 46 H 2.460553 6.378745 8.540785 5.654807 5.005803 47 H 5.844778 9.813136 11.704080 3.497258 8.886353 48 H 4.853571 8.320123 10.552551 3.495725 7.398329 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895072 18 C 3.667798 4.463753 5.896516 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406081 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049594 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180257 26 C 6.159967 6.686684 8.310124 6.611291 4.721901 27 C 5.226541 6.042646 7.130991 5.283540 4.131420 28 C 7.355512 7.864166 9.434609 7.671555 5.972226 29 C 6.590226 7.322475 8.409750 6.556356 5.515669 30 C 7.549007 8.152076 9.487564 7.655857 6.312835 31 C 8.920467 9.489955 10.793054 8.952051 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741838 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620948 5.718601 3.426271 5.353908 7.006904 42 H 4.941145 2.866207 3.708799 6.203543 5.551298 43 H 4.942765 5.336149 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752566 8.532907 6.953676 4.842992 46 H 4.581351 5.543484 6.331368 4.472242 3.732724 47 H 8.292673 8.714802 10.397282 8.667361 6.866172 48 H 7.060263 7.833647 8.699380 6.854885 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785454 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125542 2.427335 0.000000 21 C 3.401359 4.127916 6.923522 4.113617 4.742118 22 C 6.648667 7.239595 1.376697 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941048 7.779465 1.463898 9.287156 9.147581 25 C 4.566206 4.128954 7.413988 5.155741 4.760373 26 C 9.123564 9.107740 2.503405 10.489833 10.477929 27 C 8.195542 7.622832 2.482200 9.482271 8.981273 28 C 10.335560 10.121418 3.772486 11.691092 11.500316 29 C 9.522872 8.802422 3.759234 10.792267 10.148687 30 C 10.524077 9.993138 4.270643 11.837827 11.359536 31 C 11.873218 11.218164 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777871 4.083896 5.555850 4.933736 36 H 3.349694 2.966040 5.334029 4.133217 3.812908 37 H 4.556414 4.597007 4.285214 5.520690 5.550461 38 H 3.973921 2.854278 4.934476 5.021096 4.166346 39 H 3.352850 1.084765 6.559269 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883674 3.402173 1.083672 42 H 3.307300 4.621234 7.160112 3.950652 5.121866 43 H 7.561721 8.271441 2.221414 8.914803 9.539527 44 H 5.447492 4.658551 8.147612 5.912385 5.173678 45 H 9.206794 9.460043 2.733649 10.582461 10.810955 46 H 7.468710 6.705637 2.674490 8.703318 8.042700 47 H 11.247790 11.132237 4.647639 12.615166 12.512768 48 H 9.894480 8.925783 4.628870 11.104675 10.231614 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026602 2.531918 9.800241 0.000000 25 C 2.087876 7.663845 5.218621 8.240858 0.000000 26 C 8.986534 3.010136 11.079749 1.404559 9.261223 27 C 8.379145 3.777843 9.802796 1.404032 8.284843 28 C 10.111633 4.392846 12.196992 2.426376 10.191841 29 C 9.573999 4.954290 11.044419 2.426678 9.309569 30 C 10.387379 5.210117 12.189878 2.806850 10.221501 31 C 11.661010 6.609103 13.463825 4.230265 11.360633 32 H 4.769389 4.220787 4.864376 5.680622 5.927664 33 H 3.261605 3.776654 6.106608 4.770196 3.893247 34 H 2.650191 4.433255 5.189380 6.035043 4.135253 35 H 6.311146 4.898834 5.690177 4.866033 6.504187 36 H 5.949923 5.809744 4.299431 6.363401 6.446796 37 H 6.865394 4.714487 5.933715 5.295837 7.529689 38 H 3.740335 5.586769 5.064185 5.680001 3.226884 39 H 4.612228 7.203451 3.373450 7.386033 4.188986 40 H 4.580897 8.529222 2.162871 10.014058 5.866169 41 H 5.566477 9.384011 2.144896 9.807553 5.255285 42 H 1.081392 6.871799 4.810560 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440323 44 H 3.132419 8.506095 5.763711 8.848844 1.081007 45 H 8.994511 2.702872 11.293051 2.164293 9.476091 46 H 7.860286 4.051100 8.925169 2.148091 7.682223 47 H 10.907138 5.049339 13.172449 3.409733 11.037122 48 H 10.010296 5.899637 11.225779 3.410383 9.555895 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714615 3.715230 2.451277 2.450736 1.423415 32 H 6.801661 6.138717 8.069424 7.517056 8.391004 33 H 5.746240 5.232927 6.893501 6.470547 7.216640 34 H 6.978750 6.630208 8.243290 7.949881 8.682474 35 H 6.243821 4.595711 7.172039 5.786743 6.984208 36 H 7.691895 6.284345 8.739058 7.523698 8.673370 37 H 6.527503 5.375438 7.590389 6.621022 7.638763 38 H 6.927914 5.493320 7.831224 6.589764 7.690649 39 H 8.742521 7.056203 9.650286 8.145990 9.392191 40 H 11.160581 10.311507 12.408546 11.647650 12.640892 41 H 11.164993 9.507455 12.113430 10.597358 11.862707 42 H 9.275037 8.864430 10.475332 10.112713 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868460 8.761777 10.700658 9.684684 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084766 3.410384 2.159669 48 H 3.873861 2.147712 3.410421 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786394 0.000000 33 H 8.542910 3.312228 0.000000 34 H 10.058493 2.565104 1.776635 0.000000 35 H 8.217833 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929661 2.487163 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464484 39 H 10.550664 4.310621 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708167 6.439259 41 H 13.013255 5.809566 6.567533 6.204944 5.485712 42 H 12.184125 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157158 4.584695 5.188156 5.963969 44 H 11.679566 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822416 6.886267 6.743324 46 H 4.593947 5.574521 4.861658 6.218383 3.671030 47 H 2.674325 8.946702 7.719859 9.030249 8.213128 48 H 2.673213 8.048687 7.041213 8.551427 5.968595 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157947 6.977200 4.550683 5.269998 4.180371 43 H 6.856123 5.696425 6.559556 8.254945 9.368410 44 H 7.139460 8.291782 3.748841 4.557409 6.651521 45 H 8.034282 6.818249 7.356722 9.205905 11.167300 46 H 5.409361 4.673340 4.710937 6.088199 9.580723 47 H 9.744483 8.545443 8.813025 10.686981 13.296085 48 H 7.740089 6.971238 6.776920 8.169658 12.013950 41 42 43 44 45 41 H 0.000000 42 H 6.035462 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466323 4.165387 9.284469 0.000000 45 H 11.572424 9.170746 2.215659 10.156778 0.000000 46 H 8.519708 8.394402 4.799358 8.135865 4.297713 47 H 13.148647 11.230423 4.669997 11.550441 2.454574 48 H 10.575236 10.625094 6.335721 9.833288 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594233 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 3101.9882607742 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3606 774. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3426 3122. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000404 -0.000004225 -0.000002073 2 9 -0.000000233 -0.000003044 -0.000002114 3 9 0.000000291 0.000002014 -0.000002574 4 8 0.000000146 0.000001865 0.000000698 5 7 -0.000000213 -0.000001573 0.000003020 6 7 -0.000000064 -0.000000268 -0.000001156 7 7 -0.000000164 0.000000187 0.000004413 8 7 -0.000000405 -0.000001596 0.000005078 9 7 0.000000251 0.000003329 0.000002580 10 6 0.000000025 0.000000017 -0.000000271 11 6 0.000000060 -0.000000471 -0.000002352 12 6 -0.000000227 -0.000001915 0.000001312 13 6 0.000000099 0.000000578 -0.000000935 14 6 0.000000311 0.000001505 -0.000003859 15 6 -0.000000016 -0.000001382 -0.000001915 16 6 -0.000000022 -0.000000983 -0.000001791 17 6 0.000000305 0.000002667 -0.000000636 18 6 -0.000000078 -0.000001542 -0.000000967 19 6 0.000000036 -0.000000557 -0.000002354 20 6 0.000000354 0.000003182 -0.000001206 21 6 -0.000000395 -0.000002639 0.000003484 22 6 -0.000000334 -0.000003725 -0.000001173 23 6 0.000000235 0.000001553 -0.000002043 24 6 -0.000000012 -0.000000520 -0.000000110 25 6 -0.000000178 0.000000027 0.000005577 26 6 -0.000000269 -0.000001788 0.000000307 27 6 0.000000122 0.000001723 0.000000262 28 6 -0.000000164 -0.000000820 0.000001216 29 6 0.000000066 0.000002707 0.000000786 30 6 0.000000080 0.000001470 0.000001318 31 6 0.000000371 0.000002541 0.000001920 32 1 -0.000000048 -0.000001751 -0.000003277 33 1 -0.000000299 -0.000002008 0.000001989 34 1 -0.000000361 -0.000003420 0.000000492 35 1 0.000000389 0.000002773 -0.000003032 36 1 0.000000381 0.000002139 -0.000004289 37 1 0.000000307 0.000001082 -0.000005382 38 1 0.000000121 0.000001964 0.000002168 39 1 0.000000399 0.000003915 0.000000008 40 1 -0.000000070 -0.000001823 -0.000003022 41 1 0.000000521 0.000004809 -0.000000962 42 1 -0.000000521 -0.000004096 0.000002622 43 1 -0.000000442 -0.000005060 -0.000000992 44 1 -0.000000136 0.000001251 0.000006830 45 1 -0.000000350 -0.000003520 0.000000107 46 1 0.000000309 0.000002703 -0.000000126 47 1 -0.000000200 -0.000001766 0.000001352 48 1 0.000000426 0.000004492 0.000001070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006830 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000026 Search for a local minimum. Step number 113 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 14 15 16 17 18 19 20 21 113 Trust test= 0.00D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -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 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 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00133 0.00248 0.00296 0.00426 0.00546 Eigenvalues --- 0.00725 0.00999 0.01356 0.01429 0.01516 Eigenvalues --- 0.01572 0.01806 0.01919 0.02030 0.02042 Eigenvalues --- 0.02105 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02229 Eigenvalues --- 0.02236 0.02257 0.02262 0.02271 0.02430 Eigenvalues --- 0.02466 0.02487 0.02838 0.03856 0.04039 Eigenvalues --- 0.04920 0.04998 0.05168 0.05491 0.05628 Eigenvalues --- 0.05676 0.05850 0.06567 0.06819 0.07096 Eigenvalues --- 0.08009 0.08116 0.08590 0.09287 0.12615 Eigenvalues --- 0.14345 0.14573 0.15515 0.15978 0.16001 Eigenvalues --- 0.16003 0.16009 0.16015 0.16030 0.16041 Eigenvalues --- 0.16059 0.16110 0.16212 0.16387 0.17358 Eigenvalues --- 0.17759 0.18745 0.19518 0.20318 0.21883 Eigenvalues --- 0.22463 0.22747 0.23271 0.23799 0.23932 Eigenvalues --- 0.24289 0.24395 0.24864 0.24969 0.24996 Eigenvalues --- 0.25111 0.25759 0.26034 0.26690 0.27077 Eigenvalues --- 0.27787 0.29213 0.29528 0.30454 0.32023 Eigenvalues --- 0.32712 0.33107 0.33830 0.34287 0.34469 Eigenvalues --- 0.34522 0.34527 0.34593 0.35049 0.35314 Eigenvalues --- 0.35377 0.35399 0.35428 0.35546 0.35618 Eigenvalues --- 0.35662 0.35917 0.35957 0.36314 0.36791 Eigenvalues --- 0.37349 0.41724 0.41909 0.42249 0.42685 Eigenvalues --- 0.43260 0.44569 0.45025 0.45618 0.46616 Eigenvalues --- 0.46687 0.46860 0.47091 0.47448 0.47676 Eigenvalues --- 0.48095 0.48614 0.48933 0.50883 0.51461 Eigenvalues --- 0.52559 0.53146 0.55039 0.55341 0.60261 Eigenvalues --- 0.62643 0.63530 1.22147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.10710018D-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= 1.32761793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000481 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 0.00000 0.00000 0.00000 0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 -0.00000 0.00000 -0.00000 -0.00000 2.65423 R41 2.65324 -0.00000 0.00000 -0.00000 -0.00000 2.65324 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04281 R43 2.61424 -0.00000 0.00000 -0.00000 -0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65483 0.00000 0.00000 0.00000 0.00000 2.65483 R48 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R49 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R50 2.05022 0.00000 0.00000 0.00000 0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 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 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.383973D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590299 2 9 0 -3.561218 -1.044534 1.720198 3 9 0 -6.948469 -0.992498 -1.519586 4 8 0 -0.807965 0.396976 -1.196144 5 7 0 -2.255497 1.996877 0.865946 6 7 0 1.600499 -1.023720 0.196346 7 7 0 -2.029990 2.790302 -0.216731 8 7 0 -3.936928 3.410366 0.845889 9 7 0 8.793498 0.589427 -1.734732 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249885 12 6 0 -1.426838 0.829495 1.088577 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759860 -2.411121 -0.971223 15 6 0 0.517002 -1.309900 0.857777 16 6 0 -3.939267 -0.822875 0.435770 17 6 0 -3.439742 -0.164642 -1.786895 18 6 0 2.689729 -0.895495 1.030518 19 6 0 -5.271989 -1.033544 0.123076 20 6 0 -4.766595 -0.363460 -2.154538 21 6 0 -3.398353 2.372216 1.469226 22 6 0 2.417463 -1.094122 2.365326 23 6 0 -5.661036 -0.795930 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173474 26 6 0 5.138159 -0.428330 1.262852 27 6 0 4.130930 -0.412518 -0.931876 28 6 0 6.369391 -0.129018 0.707638 29 6 0 5.357838 -0.113192 -1.499510 30 6 0 6.490291 0.031071 -0.682842 31 6 0 7.754766 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386717 1.149851 1.197310 34 1 0 -1.753141 0.369436 2.022095 35 1 0 -0.119315 -1.965826 -1.733876 36 1 0 -1.751781 -2.572785 -1.400850 37 1 0 -0.343381 -3.382356 -0.695411 38 1 0 -1.066911 1.333379 -1.264873 39 1 0 -2.718393 0.168886 -2.525223 40 1 0 -5.976047 -1.367664 0.874755 41 1 0 -5.107011 -0.188739 -3.168408 42 1 0 -3.781569 1.871229 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188794 4.403062 -0.906442 45 1 0 5.064398 -0.547702 2.339266 46 1 0 3.252312 -0.524465 -1.557674 47 1 0 7.243062 -0.017189 1.340813 48 1 0 5.449593 0.010665 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418309 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719533 3.123796 4.943792 7 N 5.806093 4.560956 6.340225 2.860175 1.361090 8 N 6.986250 4.555404 5.835243 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618483 11.437864 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731331 19 C 6.531899 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114654 2.357844 4.143372 4.582590 21 C 5.763888 3.429824 5.732157 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799911 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774632 25 C 6.932059 5.056355 6.174713 4.065196 2.089829 26 C 4.688126 8.733157 12.415589 6.487233 7.791362 27 C 4.985196 8.161010 11.110125 5.011767 7.058597 28 C 6.063033 10.023993 13.530393 7.444159 8.884435 29 C 6.297778 9.528036 12.337697 6.194306 8.246856 30 C 6.763945 10.390590 13.503633 7.325429 9.096809 31 C 8.182724 11.783208 14.765583 8.563174 10.367121 32 H 2.792925 2.385758 6.101407 3.303152 4.044566 33 H 3.170874 3.894379 7.418070 2.544188 2.078363 34 H 3.159272 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901495 2.519171 5.198592 36 H 4.846535 3.917978 5.432953 3.122847 5.125808 37 H 3.965151 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952789 2.578873 2.611364 5.840517 5.016244 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636791 2.990632 5.760680 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060508 6.588798 44 H 7.884880 6.059228 6.604784 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919262 7.888372 46 H 4.927606 7.578859 10.211584 4.179188 6.524344 47 H 6.756441 10.859643 14.509744 8.451434 9.721347 48 H 7.127399 10.037103 12.483144 6.418972 8.668493 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148815 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057920 1.558294 12 C 3.659953 2.431540 3.608372 10.605847 1.545998 13 C 4.680330 3.328749 4.134559 11.885782 1.529509 14 C 2.976473 5.407151 6.876435 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138375 4.253062 12.993421 2.566595 17 C 5.484094 3.631048 4.467597 12.256570 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872886 5.024721 4.696081 14.280176 3.858789 20 C 6.819273 4.603295 4.892103 13.600014 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979875 14.531087 4.325238 24 C 2.452589 6.937156 8.888707 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340843 4.068920 26 C 3.742588 7.995693 9.862386 4.835581 6.806982 27 C 2.837170 6.980431 9.103034 4.836116 5.720667 28 C 4.878959 8.940161 10.898007 3.515342 7.934956 29 C 4.221680 8.040883 10.213179 3.514650 7.021094 30 C 5.078939 8.968043 11.067229 2.592875 8.036574 31 C 6.469144 10.141213 12.270720 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110525 2.718627 4.223437 9.653357 2.161683 34 H 4.064622 3.309015 3.924238 11.197935 2.202371 35 H 2.751560 5.345386 7.080451 9.271870 2.816165 36 H 4.023484 5.499294 6.754317 11.014263 2.759547 37 H 3.183876 6.416813 7.837746 10.016876 3.494605 38 H 3.847876 2.036847 4.123856 9.899591 1.933668 39 H 5.242335 3.560176 4.832848 11.546661 2.715847 40 H 7.614630 5.835357 5.195037 15.125445 4.720079 41 H 7.550461 5.201456 5.516994 13.995897 4.713406 42 H 6.478838 3.238610 2.155982 13.283105 3.897697 43 H 3.361847 7.264603 8.657270 7.724531 5.755564 44 H 7.321436 2.102266 2.148445 12.601794 4.909997 45 H 4.100889 8.246558 9.945871 5.638858 7.038921 46 H 2.460554 6.378755 8.540795 5.654808 5.005807 47 H 5.844778 9.813126 11.704071 3.497258 8.886349 48 H 4.853571 8.320131 10.552559 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463752 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841967 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180256 26 C 6.159967 6.686680 8.310121 6.611292 4.721901 27 C 5.226541 6.042650 7.130993 5.283539 4.131420 28 C 7.355512 7.864162 9.434607 7.671557 5.972226 29 C 6.590226 7.322478 8.409751 6.556355 5.515669 30 C 7.549008 8.152076 9.487563 7.655857 6.312835 31 C 8.920468 9.489955 10.793054 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894108 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630723 6.493328 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941144 2.866207 3.708797 6.203542 5.551298 43 H 4.942765 5.336147 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752558 8.532902 6.953679 4.842991 46 H 4.581351 5.543492 6.331371 4.472239 3.732724 47 H 8.292673 8.714796 10.397279 8.667363 6.866172 48 H 7.060263 7.833652 8.699382 6.854883 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127915 6.923521 4.113615 4.742117 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779463 1.463898 9.287156 9.147580 25 C 4.566205 4.128954 7.413986 5.155740 4.760372 26 C 9.123563 9.107737 2.503404 10.489831 10.477926 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121415 3.772486 11.691091 11.500313 29 C 9.522873 8.802422 3.759234 10.792268 10.148687 30 C 10.524077 9.993137 4.270643 11.837826 11.359535 31 C 11.873218 11.218163 5.694047 13.171560 12.572852 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698078 5.457753 5.719119 34 H 2.952487 4.199794 4.724656 4.237560 5.202144 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966040 5.334029 4.133216 3.812908 37 H 4.556414 4.597007 4.285215 5.520690 5.550460 38 H 3.973921 2.854278 4.934474 5.021096 4.166345 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307298 4.621232 7.160112 3.950650 5.121864 43 H 7.561721 8.271441 2.221415 8.914804 9.539527 44 H 5.447491 4.658551 8.147610 5.912384 5.173677 45 H 9.206791 9.460038 2.733649 10.582459 10.810950 46 H 7.468713 6.705639 2.674490 8.703321 8.042701 47 H 11.247787 11.132232 4.647639 12.615164 12.512764 48 H 9.894482 8.925785 4.628870 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713151 8.830171 0.000000 24 C 8.026601 2.531918 9.800240 0.000000 25 C 2.087876 7.663843 5.218620 8.240857 0.000000 26 C 8.986529 3.010135 11.079747 1.404559 9.261215 27 C 8.379149 3.777843 9.802796 1.404032 8.284848 28 C 10.111628 4.392845 12.196990 2.426376 10.191834 29 C 9.574003 4.954290 11.044420 2.426678 9.309573 30 C 10.387379 5.210117 12.189877 2.806850 10.221500 31 C 11.661010 6.609103 13.463824 4.230265 11.360632 32 H 4.769388 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770195 3.893247 34 H 2.650192 4.433255 5.189381 6.035042 4.135253 35 H 6.311145 4.898834 5.690177 4.866033 6.504187 36 H 5.949922 5.809744 4.299431 6.363401 6.446796 37 H 6.865393 4.714487 5.933715 5.295838 7.529689 38 H 3.740335 5.586767 5.064185 5.679999 3.226884 39 H 4.612227 7.203449 3.373450 7.386031 4.188986 40 H 4.580895 8.529222 2.162871 10.014058 5.866168 41 H 5.566476 9.384010 2.144896 9.807551 5.255285 42 H 1.081392 6.871798 4.810558 8.371953 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848842 1.081007 45 H 8.994501 2.702872 11.293047 2.164293 9.476078 46 H 7.860295 4.051100 8.925171 2.148091 7.682234 47 H 10.907130 5.049339 13.172446 3.409733 11.037111 48 H 10.010303 5.899637 11.225780 3.410383 9.555904 26 27 28 29 30 26 C 0.000000 27 C 2.414870 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451277 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746235 5.232931 6.893496 6.470551 7.216639 34 H 6.978746 6.630211 8.243287 7.949884 8.682473 35 H 6.243822 4.595710 7.172040 5.786742 6.984208 36 H 7.691897 6.284344 8.739059 7.523697 8.673370 37 H 6.527507 5.375436 7.590392 6.621020 7.638764 38 H 6.927908 5.493323 7.831219 6.589766 7.690648 39 H 8.742517 7.056203 9.650282 8.145990 9.392189 40 H 11.160580 10.311508 12.408545 11.647651 12.640892 41 H 11.164989 9.507455 12.113426 10.597358 11.862705 42 H 9.275032 8.864435 10.475328 10.112717 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868452 8.761782 10.700650 9.684689 10.623040 45 H 1.085522 3.404410 2.130848 3.874417 3.391355 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542910 3.312228 0.000000 34 H 10.058493 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560993 3.493459 3.464485 39 H 10.550662 4.310621 4.500695 4.652960 3.455203 40 H 14.000042 4.536777 6.138609 4.708168 6.439259 41 H 13.013253 5.809567 6.567533 6.204944 5.485711 42 H 12.184125 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157158 4.584694 5.188155 5.963969 44 H 11.679565 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822406 6.886260 6.743326 46 H 4.593947 5.574520 4.861667 6.218389 3.671027 47 H 2.674326 8.946702 7.719852 9.030244 8.213130 48 H 2.673213 8.048687 7.041219 8.551431 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968080 4.804784 0.000000 39 H 3.116940 4.647604 2.381579 0.000000 40 H 4.947233 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157945 6.977199 4.550683 5.269997 4.180368 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557409 6.651520 45 H 8.034284 6.818255 7.356713 9.205900 11.167298 46 H 5.409358 4.673333 4.710945 6.088202 9.580725 47 H 9.744485 8.545448 8.813018 10.686976 13.296084 48 H 7.740087 6.971234 6.776926 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423337 7.520676 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572419 9.170737 2.215658 10.156764 0.000000 46 H 8.519710 8.394410 4.799358 8.135876 4.297713 47 H 13.148643 11.230417 4.669997 11.550429 2.454574 48 H 10.575237 10.625101 6.335720 9.833297 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935827 0.0605729 0.0594234 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 3101.9883627403 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1332 232. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1627 1463. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.55D-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 -0.000000516 -0.000004230 -0.000002055 2 9 -0.000000234 -0.000003049 -0.000002126 3 9 0.000000282 0.000002010 -0.000002576 4 8 0.000000151 0.000001875 0.000000722 5 7 -0.000000231 -0.000001550 0.000002997 6 7 -0.000000180 -0.000000328 -0.000000956 7 7 -0.000000182 0.000000230 0.000004413 8 7 -0.000000374 -0.000001627 0.000005066 9 7 0.000000299 0.000003342 0.000002557 10 6 0.000000013 0.000000011 -0.000000296 11 6 0.000000135 -0.000000488 -0.000002281 12 6 -0.000000203 -0.000001939 0.000001301 13 6 0.000000072 0.000000577 -0.000000942 14 6 0.000000299 0.000001521 -0.000003853 15 6 0.000000071 -0.000001336 -0.000002087 16 6 -0.000000002 -0.000000976 -0.000001819 17 6 0.000000332 0.000002660 -0.000000604 18 6 -0.000000078 -0.000001482 -0.000001182 19 6 0.000000044 -0.000000558 -0.000002346 20 6 0.000000360 0.000003186 -0.000001212 21 6 -0.000000425 -0.000002645 0.000003542 22 6 -0.000000235 -0.000003727 -0.000001132 23 6 0.000000222 0.000001549 -0.000002026 24 6 0.000000033 -0.000000515 -0.000000110 25 6 -0.000000150 0.000000025 0.000005556 26 6 -0.000000312 -0.000001780 0.000000241 27 6 0.000000147 0.000001706 0.000000339 28 6 -0.000000161 -0.000000811 0.000001184 29 6 0.000000088 0.000002701 0.000000823 30 6 0.000000125 0.000001483 0.000001276 31 6 0.000000174 0.000002492 0.000002014 32 1 -0.000000046 -0.000001752 -0.000003302 33 1 -0.000000313 -0.000001993 0.000001995 34 1 -0.000000364 -0.000003408 0.000000480 35 1 0.000000378 0.000002763 -0.000003023 36 1 0.000000383 0.000002131 -0.000004297 37 1 0.000000304 0.000001084 -0.000005390 38 1 0.000000123 0.000001948 0.000002178 39 1 0.000000385 0.000003906 0.000000011 40 1 -0.000000075 -0.000001822 -0.000003025 41 1 0.000000516 0.000004811 -0.000000968 42 1 -0.000000518 -0.000004086 0.000002627 43 1 -0.000000412 -0.000005068 -0.000000951 44 1 -0.000000136 0.000001247 0.000006827 45 1 -0.000000347 -0.000003533 0.000000119 46 1 0.000000315 0.000002714 -0.000000127 47 1 -0.000000198 -0.000001768 0.000001333 48 1 0.000000440 0.000004500 0.000001084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006827 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000033 Search for a local minimum. Step number 114 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 15 16 17 18 19 20 21 114 Trust test= 0.00D+00 RLast= 1.61D-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 -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 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 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00135 0.00248 0.00293 0.00424 0.00547 Eigenvalues --- 0.00725 0.00999 0.01356 0.01428 0.01516 Eigenvalues --- 0.01573 0.01806 0.01918 0.02031 0.02042 Eigenvalues --- 0.02106 0.02118 0.02129 0.02156 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02431 Eigenvalues --- 0.02466 0.02487 0.02840 0.03857 0.04038 Eigenvalues --- 0.04921 0.04991 0.05169 0.05490 0.05628 Eigenvalues --- 0.05675 0.05848 0.06572 0.06815 0.07095 Eigenvalues --- 0.08008 0.08121 0.08590 0.09274 0.12612 Eigenvalues --- 0.14344 0.14557 0.15500 0.15977 0.16001 Eigenvalues --- 0.16003 0.16009 0.16014 0.16030 0.16039 Eigenvalues --- 0.16060 0.16107 0.16215 0.16384 0.17355 Eigenvalues --- 0.17766 0.18732 0.19553 0.20279 0.21883 Eigenvalues --- 0.22462 0.22746 0.23275 0.23798 0.23947 Eigenvalues --- 0.24287 0.24395 0.24880 0.24969 0.25001 Eigenvalues --- 0.25118 0.25751 0.26032 0.26703 0.27110 Eigenvalues --- 0.27786 0.29212 0.29542 0.30503 0.32005 Eigenvalues --- 0.32763 0.33169 0.33829 0.34293 0.34457 Eigenvalues --- 0.34525 0.34526 0.34591 0.35044 0.35317 Eigenvalues --- 0.35377 0.35400 0.35431 0.35546 0.35622 Eigenvalues --- 0.35662 0.35911 0.35957 0.36311 0.36772 Eigenvalues --- 0.37428 0.41792 0.41870 0.42259 0.42704 Eigenvalues --- 0.43228 0.44431 0.45034 0.45607 0.46540 Eigenvalues --- 0.46690 0.46880 0.47199 0.47456 0.47672 Eigenvalues --- 0.48098 0.48622 0.48979 0.50825 0.51507 Eigenvalues --- 0.52570 0.53148 0.55091 0.55319 0.60193 Eigenvalues --- 0.62637 0.63509 1.22188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.52693608D-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= 1.34631940D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000202 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 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0.00000 0.00000 0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D112 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D115 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D116 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-4.432178D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761177 -1.457132 2.590300 2 9 0 -3.561218 -1.044535 1.720198 3 9 0 -6.948469 -0.992500 -1.519587 4 8 0 -0.807965 0.396975 -1.196143 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029989 2.790302 -0.216732 8 7 0 -3.936928 3.410367 0.845887 9 7 0 8.793498 0.589428 -1.734733 10 6 0 -1.523646 -0.146203 -0.106727 11 6 0 -0.842412 -1.501573 0.249886 12 6 0 -1.426839 0.829495 1.088578 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411121 -0.971221 15 6 0 0.517002 -1.309899 0.857778 16 6 0 -3.939267 -0.822876 0.435769 17 6 0 -3.439741 -0.164642 -1.786895 18 6 0 2.689729 -0.895494 1.030517 19 6 0 -5.271989 -1.033545 0.123075 20 6 0 -4.766595 -0.363461 -2.154538 21 6 0 -3.398354 2.372218 1.469225 22 6 0 2.417464 -1.094121 2.365326 23 6 0 -5.661035 -0.795931 -1.187259 24 6 0 3.997932 -0.576518 0.456187 25 6 0 -3.067696 3.617780 -0.173475 26 6 0 5.138160 -0.428333 1.262852 27 6 0 4.130929 -0.412515 -0.931876 28 6 0 6.369391 -0.129021 0.707637 29 6 0 5.357837 -0.113189 -1.499510 30 6 0 6.490291 0.031072 -0.682842 31 6 0 7.754766 0.337878 -1.259976 32 1 0 -1.481428 -1.970428 1.006733 33 1 0 -0.386718 1.149851 1.197311 34 1 0 -1.753143 0.369437 2.022096 35 1 0 -0.119317 -1.965826 -1.733875 36 1 0 -1.751782 -2.572786 -1.400847 37 1 0 -0.343381 -3.382357 -0.695409 38 1 0 -1.066910 1.333379 -1.264872 39 1 0 -2.718392 0.168887 -2.525223 40 1 0 -5.976047 -1.367666 0.874753 41 1 0 -5.107010 -0.188739 -3.168409 42 1 0 -3.781569 1.871231 2.347615 43 1 0 3.091541 -1.057681 3.209262 44 1 0 -3.188792 4.403063 -0.906443 45 1 0 5.064399 -0.547709 2.339265 46 1 0 3.252311 -0.524459 -1.557673 47 1 0 7.243064 -0.017195 1.340812 48 1 0 5.449591 0.010671 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428364 0.000000 3 F 8.749039 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899378 3.418311 6.054017 2.984501 0.000000 6 N 2.573581 5.381996 8.719533 3.123795 4.943792 7 N 5.806094 4.560958 6.340226 2.860175 1.361090 8 N 6.986251 4.555407 5.835245 4.800086 2.196716 9 N 9.349465 12.932339 15.822715 9.618483 11.437864 10 C 3.770000 2.880339 5.669311 1.412115 2.464649 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118119 6.372760 2.817501 5.004255 15 C 1.755828 4.176849 7.841292 2.981199 4.315275 16 C 5.209458 1.357133 3.592699 3.735803 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543162 6.290645 9.970321 4.343082 5.731332 19 C 6.531899 2.340440 2.347469 4.869726 4.339878 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763889 3.429827 5.732158 4.209024 1.345714 22 C 1.710461 6.013592 10.140196 5.030986 5.799913 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678380 11.131056 5.174411 6.774633 25 C 6.932059 5.056357 6.174715 4.065196 2.089829 26 C 4.688126 8.733158 12.415589 6.487233 7.791364 27 C 4.985196 8.161010 11.110124 5.011765 7.058596 28 C 6.063033 10.023994 13.530393 7.444159 8.884437 29 C 6.297778 9.528036 12.337696 6.194305 8.246855 30 C 6.763945 10.390590 13.503633 7.325428 9.096810 31 C 8.182724 11.783209 14.765582 8.563173 10.367121 32 H 2.792925 2.385757 6.101408 3.303152 4.044567 33 H 3.170874 3.894379 7.418070 2.544188 2.078363 34 H 3.159274 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962467 6.901493 2.519171 5.198592 36 H 4.846535 3.917976 5.432952 3.122848 5.125808 37 H 3.965151 4.653498 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329876 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880187 40 H 6.952790 2.578873 2.611364 5.840517 5.016246 41 H 8.319084 5.198109 2.599157 4.765992 5.402227 42 H 5.636793 2.990636 5.760682 4.855304 2.130734 43 H 2.444027 6.817381 11.098110 6.060508 6.588799 44 H 7.884881 6.059230 6.604786 4.669154 3.130835 45 H 4.405427 8.662064 12.625275 6.919263 7.888376 46 H 4.927607 7.578859 10.211583 4.179185 6.524340 47 H 6.756441 10.859644 14.509745 8.451434 9.721350 48 H 7.127399 10.037102 12.483142 6.418969 8.668491 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148814 13.292142 0.000000 10 C 3.259168 2.981869 4.402340 10.470675 0.000000 11 C 2.489784 4.477528 5.835957 10.057921 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680330 3.328749 4.134560 11.885781 1.529509 14 C 2.976473 5.407151 6.876436 10.042555 2.541766 15 C 1.301290 4.945036 6.489881 8.878567 2.539430 16 C 5.548573 4.138376 4.253064 12.993421 2.566595 17 C 5.484093 3.631048 4.467598 12.256569 2.548475 18 C 1.377935 6.116900 7.904879 6.863498 4.428013 19 C 6.872885 5.024722 4.696084 14.280176 3.858789 20 C 6.819273 4.603295 4.892104 13.600013 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512918 22 C 2.318807 6.444812 7.935831 7.765220 4.747836 23 C 7.395683 5.194948 4.979877 14.531087 4.325238 24 C 2.452589 6.937156 8.888707 5.399724 5.566855 25 C 6.593355 1.327941 1.355612 12.340841 4.068921 26 C 3.742588 7.995695 9.862388 4.835581 6.806982 27 C 2.837170 6.980428 9.103032 4.836116 5.720666 28 C 4.878959 8.940162 10.898009 3.515343 7.934956 29 C 4.221680 8.040880 10.213177 3.514651 7.021093 30 C 5.078939 8.968042 11.067228 2.592875 8.036574 31 C 6.469144 10.141212 12.270720 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110526 2.718627 4.223437 9.653359 2.161684 34 H 4.064623 3.309015 3.924237 11.197937 2.202371 35 H 2.751560 5.345386 7.080451 9.271871 2.816164 36 H 4.023484 5.499295 6.754318 11.014264 2.759547 37 H 3.183876 6.416813 7.837747 10.016877 3.494605 38 H 3.847875 2.036846 4.123856 9.899590 1.933668 39 H 5.242334 3.560176 4.832847 11.546660 2.715847 40 H 7.614629 5.835358 5.195040 15.125445 4.720079 41 H 7.550460 5.201456 5.516995 13.995896 4.713407 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264604 8.657272 7.724530 5.755565 44 H 7.321436 2.102266 2.148444 12.601792 4.909997 45 H 4.100889 8.246562 9.945875 5.638858 7.038922 46 H 2.460554 6.378751 8.540791 5.654808 5.005806 47 H 5.844778 9.813128 11.704074 3.497258 8.886350 48 H 4.853572 8.320127 10.552556 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501425 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822404 4.502623 17 C 3.561176 3.648071 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842985 5.841967 20 C 4.740861 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406081 5.983123 5.409424 22 C 3.907416 4.484312 6.149889 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164981 6.527977 24 C 4.932263 5.639586 7.049592 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159966 6.686682 8.310122 6.611291 4.721900 27 C 5.226541 6.042649 7.130992 5.283540 4.131420 28 C 7.355511 7.864164 9.434607 7.671556 5.972225 29 C 6.590227 7.322477 8.409750 6.556356 5.515669 30 C 7.549008 8.152076 9.487563 7.655858 6.312835 31 C 8.920468 9.489956 10.793054 8.952052 7.719150 32 H 1.095894 2.801650 2.645018 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185964 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054401 35 H 2.161875 4.182066 3.502967 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768527 3.741836 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173257 5.056533 3.427956 5.630721 6.493328 41 H 5.620949 5.718601 3.426271 5.353908 7.006903 42 H 4.941145 2.866207 3.708799 6.203543 5.551299 43 H 4.942765 5.336149 7.143738 5.843075 3.495903 44 H 6.458120 4.455892 4.812771 7.234432 7.034438 45 H 6.337648 6.752561 8.532903 6.953677 4.842991 46 H 4.581351 5.543490 6.331370 4.472241 3.732725 47 H 8.292673 8.714799 10.397280 8.667362 6.866171 48 H 7.060264 7.833651 8.699381 6.854885 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785452 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757757 1.391126 8.125540 2.427335 0.000000 21 C 3.401359 4.127916 6.923522 4.113617 4.742118 22 C 6.648668 7.239594 1.376698 8.009934 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779463 1.463897 9.287156 9.147579 25 C 4.566207 4.128954 7.413986 5.155742 4.760373 26 C 9.123563 9.107737 2.503404 10.489831 10.477926 27 C 8.195542 7.622831 2.482200 9.482271 8.981272 28 C 10.335559 10.121415 3.772486 11.691091 11.500313 29 C 9.522872 8.802421 3.759234 10.792267 10.148685 30 C 10.524077 9.993136 4.270643 11.837826 11.359534 31 C 11.873218 11.218162 5.694047 13.171559 12.572852 32 H 2.771975 3.860079 4.307505 4.003368 4.834077 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724658 4.237560 5.202144 35 H 4.539351 3.777869 4.083896 5.555847 4.933734 36 H 3.349692 2.966040 5.334028 4.133214 3.812908 37 H 4.556413 4.597007 4.285214 5.520689 5.550461 38 H 3.973921 2.854278 4.934473 5.021097 4.166346 39 H 3.352850 1.084765 6.559266 3.870424 2.148473 40 H 2.153596 3.868395 8.680028 1.082753 3.412888 41 H 3.841335 2.165398 8.883672 3.402173 1.083672 42 H 3.307301 4.621233 7.160113 3.950652 5.121865 43 H 7.561722 8.271441 2.221415 8.914805 9.539527 44 H 5.447493 4.658551 8.147609 5.912387 5.173678 45 H 9.206791 9.460039 2.733648 10.582459 10.810951 46 H 7.468712 6.705637 2.674490 8.703319 8.042700 47 H 11.247788 11.132233 4.647639 12.615165 12.512764 48 H 9.894481 8.925783 4.628870 11.104676 10.231613 21 22 23 24 25 21 C 0.000000 22 C 6.829512 0.000000 23 C 4.713152 8.830172 0.000000 24 C 8.026601 2.531917 9.800240 0.000000 25 C 2.087876 7.663844 5.218622 8.240856 0.000000 26 C 8.986531 3.010135 11.079747 1.404559 9.261217 27 C 8.379148 3.777843 9.802795 1.404032 8.284845 28 C 10.111630 4.392845 12.196990 2.426376 10.191835 29 C 9.574001 4.954289 11.044419 2.426678 9.309570 30 C 10.387379 5.210116 12.189877 2.806850 10.221499 31 C 11.661010 6.609103 13.463823 4.230265 11.360631 32 H 4.769389 4.220787 4.864377 5.680622 5.927665 33 H 3.261605 3.776653 6.106608 4.770196 3.893246 34 H 2.650191 4.433257 5.189380 6.035044 4.135252 35 H 6.311146 4.898834 5.690175 4.866034 6.504187 36 H 5.949923 5.809744 4.299430 6.363401 6.446797 37 H 6.865394 4.714486 5.933714 5.295838 7.529690 38 H 3.740335 5.586767 5.064185 5.679998 3.226884 39 H 4.612227 7.203449 3.373450 7.386030 4.188986 40 H 4.580898 8.529223 2.162871 10.014058 5.866171 41 H 5.566476 9.384010 2.144896 9.807550 5.255285 42 H 1.081392 6.871801 4.810559 8.371954 3.148959 43 H 7.543915 1.080710 9.798239 2.938109 8.440322 44 H 3.132419 8.506093 5.763712 8.848841 1.081007 45 H 8.994505 2.702871 11.293048 2.164293 9.476082 46 H 7.860292 4.051100 8.925169 2.148091 7.682229 47 H 10.907133 5.049338 13.172446 3.409733 11.037113 48 H 10.010301 5.899637 11.225779 3.410383 9.555899 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069423 7.517056 8.391005 33 H 5.746237 5.232931 6.893498 6.470551 7.216640 34 H 6.978749 6.630211 8.243290 7.949884 8.682475 35 H 6.243822 4.595712 7.172040 5.786744 6.984209 36 H 7.691896 6.284345 8.739059 7.523698 8.673371 37 H 6.527505 5.375437 7.590391 6.621021 7.638764 38 H 6.927908 5.493320 7.831219 6.589764 7.690647 39 H 8.742516 7.056202 9.650282 8.145989 9.392188 40 H 11.160580 10.311507 12.408546 11.647650 12.640892 41 H 11.164989 9.507454 12.113426 10.597356 11.862704 42 H 9.275035 8.864434 10.475330 10.112717 10.866507 43 H 2.893655 4.318054 4.226682 5.310432 5.280659 44 H 9.868453 8.761778 10.700650 9.684685 10.623039 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159670 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312227 0.000000 34 H 10.058495 2.565104 1.776635 0.000000 35 H 8.217835 3.060441 4.286117 4.714887 0.000000 36 H 9.943152 2.496472 4.740449 4.513670 1.773203 37 H 8.929662 2.487164 4.911738 4.842336 1.770642 38 H 8.877670 4.030776 2.560993 3.493459 3.464484 39 H 10.550661 4.310622 4.500695 4.652960 3.455203 40 H 14.000042 4.536777 6.138609 4.708167 6.439256 41 H 13.013252 5.809568 6.567533 6.204944 5.485710 42 H 12.184126 4.674073 3.656310 2.544772 6.692807 43 H 6.608127 5.157158 4.584695 5.188158 5.963969 44 H 11.679563 6.869987 4.781295 5.187250 7.118221 45 H 4.580052 6.829906 5.822409 6.886264 6.743325 46 H 4.593947 5.574521 4.861665 6.218389 3.671029 47 H 2.674326 8.946702 7.719855 9.030247 8.213130 48 H 2.673213 8.048688 7.041218 8.551432 5.968596 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968081 4.804784 0.000000 39 H 3.116942 4.647604 2.381579 0.000000 40 H 4.947230 6.184765 5.997771 4.953095 0.000000 41 H 4.479455 6.245565 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269997 4.180371 43 H 6.856123 5.696425 6.559554 8.254944 9.368413 44 H 7.139461 8.291782 3.748842 4.557408 6.651523 45 H 8.034283 6.818252 7.356714 9.205900 11.167299 46 H 5.409360 4.673336 4.710941 6.088200 9.580724 47 H 9.744485 8.545446 8.813019 10.686976 13.296084 48 H 7.740089 6.971236 6.776923 8.169658 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423338 7.520679 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572420 9.170741 2.215657 10.156768 0.000000 46 H 8.519708 8.394408 4.799358 8.135870 4.297713 47 H 13.148643 11.230420 4.669995 11.550431 2.454574 48 H 10.575235 10.625099 6.335720 9.833292 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935826 0.0605729 0.0594234 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 3101.9882906191 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2448 736. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2873 1203. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000164 -0.000004161 -0.000002074 2 9 -0.000000225 -0.000003054 -0.000002068 3 9 0.000000352 0.000002022 -0.000002554 4 8 0.000000167 0.000001850 0.000000674 5 7 -0.000000264 -0.000001604 0.000003084 6 7 0.000000260 -0.000000174 -0.000001470 7 7 -0.000000121 0.000000189 0.000004368 8 7 -0.000000312 -0.000001681 0.000005090 9 7 0.000000216 0.000003323 0.000002599 10 6 0.000000026 0.000000083 -0.000000330 11 6 -0.000000057 -0.000000490 -0.000002516 12 6 -0.000000285 -0.000001865 0.000001307 13 6 0.000000131 0.000000581 -0.000000932 14 6 0.000000278 0.000001479 -0.000003879 15 6 -0.000000217 -0.000001469 -0.000001618 16 6 -0.000000096 -0.000001003 -0.000001766 17 6 0.000000252 0.000002669 -0.000000706 18 6 -0.000000187 -0.000001604 -0.000000504 19 6 0.000000035 -0.000000551 -0.000002381 20 6 0.000000357 0.000003173 -0.000001158 21 6 -0.000000442 -0.000002595 0.000003458 22 6 -0.000000397 -0.000003740 -0.000001224 23 6 0.000000217 0.000001553 -0.000002059 24 6 -0.000000077 -0.000000536 -0.000000071 25 6 -0.000000263 0.000000077 0.000005597 26 6 -0.000000116 -0.000001769 0.000000381 27 6 0.000000182 0.000001755 0.000000120 28 6 -0.000000100 -0.000000795 0.000000974 29 6 0.000000324 0.000002761 0.000000868 30 6 0.000000085 0.000001471 0.000001313 31 6 0.000000174 0.000002489 0.000002004 32 1 -0.000000067 -0.000001774 -0.000003235 33 1 -0.000000226 -0.000002010 0.000001990 34 1 -0.000000369 -0.000003451 0.000000518 35 1 0.000000415 0.000002802 -0.000003046 36 1 0.000000367 0.000002144 -0.000004286 37 1 0.000000320 0.000001066 -0.000005357 38 1 0.000000104 0.000001973 0.000002189 39 1 0.000000403 0.000003913 0.000000007 40 1 -0.000000069 -0.000001820 -0.000003027 41 1 0.000000531 0.000004810 -0.000000953 42 1 -0.000000495 -0.000004085 0.000002594 43 1 -0.000000570 -0.000005070 -0.000001139 44 1 -0.000000122 0.000001239 0.000006827 45 1 -0.000000360 -0.000003523 0.000000111 46 1 0.000000238 0.000002688 -0.000000157 47 1 -0.000000246 -0.000001769 0.000001331 48 1 0.000000412 0.000004481 0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006827 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000033 Search for a local minimum. Step number 115 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 16 17 18 19 20 21 115 Trust test= 0.00D+00 RLast= 7.33D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -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 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 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00134 0.00248 0.00295 0.00426 0.00548 Eigenvalues --- 0.00725 0.00999 0.01358 0.01429 0.01516 Eigenvalues --- 0.01572 0.01806 0.01918 0.02030 0.02042 Eigenvalues --- 0.02105 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02432 Eigenvalues --- 0.02466 0.02488 0.02837 0.03855 0.04038 Eigenvalues --- 0.04918 0.04999 0.05170 0.05491 0.05628 Eigenvalues --- 0.05675 0.05850 0.06562 0.06823 0.07096 Eigenvalues --- 0.07997 0.08123 0.08591 0.09283 0.12617 Eigenvalues --- 0.14324 0.14595 0.15502 0.15976 0.16000 Eigenvalues --- 0.16002 0.16008 0.16014 0.16030 0.16040 Eigenvalues --- 0.16061 0.16104 0.16212 0.16388 0.17353 Eigenvalues --- 0.17757 0.18727 0.19532 0.20298 0.21873 Eigenvalues --- 0.22463 0.22747 0.23279 0.23797 0.23951 Eigenvalues --- 0.24285 0.24397 0.24885 0.24978 0.24997 Eigenvalues --- 0.25115 0.25788 0.26031 0.26697 0.27098 Eigenvalues --- 0.27784 0.29206 0.29527 0.30461 0.32039 Eigenvalues --- 0.32623 0.33182 0.33827 0.34294 0.34464 Eigenvalues --- 0.34526 0.34528 0.34589 0.35049 0.35319 Eigenvalues --- 0.35377 0.35401 0.35432 0.35546 0.35621 Eigenvalues --- 0.35662 0.35910 0.35972 0.36293 0.36791 Eigenvalues --- 0.37387 0.41787 0.41865 0.42265 0.42715 Eigenvalues --- 0.43242 0.44549 0.44938 0.45597 0.46556 Eigenvalues --- 0.46702 0.46863 0.47179 0.47450 0.47673 Eigenvalues --- 0.48095 0.48656 0.48921 0.50923 0.51545 Eigenvalues --- 0.52578 0.53146 0.55105 0.55325 0.60167 Eigenvalues --- 0.62637 0.63517 1.22229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.14155830D-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= 1.33538796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000275 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 -0.00000 0.00000 -0.00000 -0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 0.00000 0.00000 0.00000 0.00000 2.09113 A4 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 -0.00000 0.00000 -0.00000 -0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 -0.00000 -0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93303 -0.00000 0.00000 -0.00000 -0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A14 1.92874 -0.00000 0.00000 0.00000 0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89786 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89965 -0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 0.00000 0.00000 0.00000 0.00000 2.14042 A28 2.11305 -0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 -0.00000 0.00000 -0.00000 -0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 -0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 0.00000 0.00000 0.00000 0.00000 2.11147 A38 2.18482 0.00000 0.00000 -0.00000 -0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 0.00000 0.00000 0.00000 0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 0.00000 0.00000 0.00000 0.00000 2.20008 A48 2.04543 0.00000 0.00000 0.00000 0.00000 2.04543 A49 2.11285 -0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 -0.00000 -0.00000 2.12214 A53 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 -0.00000 0.00000 -0.00000 -0.00000 2.13634 A56 2.21548 0.00000 0.00000 0.00000 0.00000 2.21548 A57 1.92799 0.00000 0.00000 0.00000 0.00000 1.92799 A58 2.10415 -0.00000 0.00000 -0.00000 -0.00000 2.10415 A59 2.25097 -0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 -0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 0.00000 0.00000 0.00000 0.00000 2.01553 A67 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 0.00000 0.00000 0.00000 0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 0.00000 0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 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0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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 0.000003 0.000004 YES Predicted change in Energy=-5.392544D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457133 2.590298 2 9 0 -3.561217 -1.044534 1.720199 3 9 0 -6.948470 -0.992498 -1.519583 4 8 0 -0.807966 0.396976 -1.196145 5 7 0 -2.255496 1.996878 0.865945 6 7 0 1.600500 -1.023720 0.196345 7 7 0 -2.029990 2.790302 -0.216732 8 7 0 -3.936928 3.410365 0.845889 9 7 0 8.793499 0.589427 -1.734731 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501573 0.249883 12 6 0 -1.426837 0.829495 1.088576 13 6 0 -2.985993 -0.386917 -0.484877 14 6 0 -0.759860 -2.411120 -0.971225 15 6 0 0.517002 -1.309900 0.857776 16 6 0 -3.939266 -0.822875 0.435770 17 6 0 -3.439743 -0.164642 -1.786894 18 6 0 2.689729 -0.895495 1.030517 19 6 0 -5.271989 -1.033544 0.123077 20 6 0 -4.766597 -0.363460 -2.154536 21 6 0 -3.398353 2.372216 1.469226 22 6 0 2.417463 -1.094122 2.365326 23 6 0 -5.661036 -0.795930 -1.187257 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617779 -0.173474 26 6 0 5.138159 -0.428329 1.262853 27 6 0 4.130931 -0.412519 -0.931876 28 6 0 6.369391 -0.129018 0.707639 29 6 0 5.357839 -0.113193 -1.499509 30 6 0 6.490291 0.031071 -0.682841 31 6 0 7.754767 0.337877 -1.259975 32 1 0 -1.481428 -1.970428 1.006730 33 1 0 -0.386717 1.149851 1.197308 34 1 0 -1.753140 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733877 36 1 0 -1.751781 -2.572784 -1.400852 37 1 0 -0.343381 -3.382356 -0.695413 38 1 0 -1.066912 1.333379 -1.264874 39 1 0 -2.718394 0.168886 -2.525224 40 1 0 -5.976046 -1.367664 0.874756 41 1 0 -5.107013 -0.188739 -3.168407 42 1 0 -3.781567 1.871229 2.347615 43 1 0 3.091539 -1.057682 3.209262 44 1 0 -3.188795 4.403062 -0.906442 45 1 0 5.064397 -0.547701 2.339267 46 1 0 3.252313 -0.524466 -1.557674 47 1 0 7.243062 -0.017188 1.340814 48 1 0 5.449594 0.010664 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428362 0.000000 3 F 8.749037 4.687471 0.000000 4 O 4.498564 4.261854 6.304050 0.000000 5 N 4.899377 3.418309 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719534 3.123798 4.943792 7 N 5.806094 4.560956 6.340225 2.860175 1.361090 8 N 6.986250 4.555404 5.835242 4.800086 2.196716 9 N 9.349465 12.932338 15.822717 9.618485 11.437864 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823021 12 C 3.503032 2.909726 6.372643 2.406248 1.448801 13 C 4.964205 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118121 6.372761 2.817500 5.004255 15 C 1.755828 4.176848 7.841292 2.981201 4.315274 16 C 5.209456 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343084 5.731331 19 C 6.531897 2.340440 2.347468 4.869726 4.339877 20 C 7.366535 4.114654 2.357844 4.143372 4.582590 21 C 5.763887 3.429824 5.732156 4.209024 1.345714 22 C 1.710460 6.013589 10.140195 5.030988 5.799911 23 C 7.480102 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678378 11.131057 5.174413 6.774632 25 C 6.932059 5.056355 6.174712 4.065196 2.089829 26 C 4.688126 8.733156 12.415589 6.487234 7.791361 27 C 4.985196 8.161009 11.110126 5.011768 7.058598 28 C 6.063033 10.023992 13.530393 7.444160 8.884434 29 C 6.297778 9.528036 12.337699 6.194308 8.246856 30 C 6.763945 10.390589 13.503635 7.325430 9.096809 31 C 8.182724 11.783208 14.765584 8.563175 10.367121 32 H 2.792925 2.385758 6.101406 3.303152 4.044567 33 H 3.170874 3.894379 7.418070 2.544188 2.078363 34 H 3.159271 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962470 6.901496 2.519171 5.198592 36 H 4.846535 3.917979 5.432953 3.122846 5.125808 37 H 3.965151 4.653500 7.072332 3.840563 5.918630 38 H 5.098158 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338421 3.880187 40 H 6.952787 2.578873 2.611363 5.840517 5.016244 41 H 8.319083 5.198109 2.599157 4.765992 5.402228 42 H 5.636790 2.990632 5.760680 4.855303 2.130734 43 H 2.444027 6.817378 11.098108 6.060510 6.588797 44 H 7.884880 6.059228 6.604784 4.669154 3.130835 45 H 4.405428 8.662062 12.625275 6.919263 7.888371 46 H 4.927606 7.578859 10.211586 4.179189 6.524344 47 H 6.756442 10.859642 14.509745 8.451435 9.721347 48 H 7.127399 10.037103 12.483146 6.418973 8.668494 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123631 2.269373 0.000000 9 N 7.620403 11.148815 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835956 10.057920 1.558294 12 C 3.659952 2.431540 3.608372 10.605846 1.545998 13 C 4.680331 3.328749 4.134558 11.885782 1.529509 14 C 2.976474 5.407151 6.876435 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878566 2.539430 16 C 5.548574 4.138375 4.253061 12.993421 2.566595 17 C 5.484095 3.631048 4.467597 12.256572 2.548475 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024721 4.696080 14.280176 3.858789 20 C 6.819274 4.603295 4.892102 13.600016 3.841542 21 C 6.175851 2.211259 1.325280 12.731258 3.512918 22 C 2.318807 6.444812 7.935829 7.765220 4.747836 23 C 7.395684 5.194947 4.979875 14.531089 4.325238 24 C 2.452588 6.937157 8.888707 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340844 4.068920 26 C 3.742588 7.995694 9.862385 4.835581 6.806982 27 C 2.837169 6.980432 9.103034 4.836116 5.720667 28 C 4.878959 8.940161 10.898007 3.515343 7.934956 29 C 4.221679 8.040883 10.213180 3.514651 7.021094 30 C 5.078938 8.968043 11.067229 2.592875 8.036574 31 C 6.469144 10.141213 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916781 10.938126 2.137609 33 H 3.110525 2.718627 4.223437 9.653357 2.161684 34 H 4.064621 3.309015 3.924237 11.197934 2.202371 35 H 2.751560 5.345386 7.080451 9.271870 2.816165 36 H 4.023484 5.499294 6.754317 11.014263 2.759547 37 H 3.183876 6.416813 7.837746 10.016877 3.494605 38 H 3.847877 2.036847 4.123855 9.899593 1.933668 39 H 5.242336 3.560176 4.832847 11.546663 2.715847 40 H 7.614630 5.835357 5.195036 15.125445 4.720079 41 H 7.550462 5.201456 5.516994 13.995900 4.713406 42 H 6.478838 3.238610 2.155982 13.283105 3.897697 43 H 3.361847 7.264604 8.657270 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601795 4.909997 45 H 4.100890 8.246558 9.945870 5.638858 7.038921 46 H 2.460553 6.378757 8.540796 5.654808 5.005808 47 H 5.844778 9.813126 11.704070 3.497258 8.886349 48 H 4.853571 8.320132 10.552560 3.495725 7.398332 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047885 0.000000 15 C 1.501426 2.899791 3.863365 2.487631 0.000000 16 C 3.175798 3.077139 1.395127 3.822406 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895072 18 C 3.667798 4.463752 5.896515 4.266586 2.218629 19 C 4.456038 4.380444 2.452246 4.842987 5.841966 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406079 5.983122 5.409423 22 C 3.907416 4.484310 6.149888 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639585 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017617 6.504626 6.180256 26 C 6.159967 6.686679 8.310122 6.611293 4.721901 27 C 5.226541 6.042649 7.130993 5.283539 4.131420 28 C 7.355512 7.864162 9.434607 7.671557 5.972226 29 C 6.590226 7.322477 8.409752 6.556355 5.515669 30 C 7.549008 8.152075 9.487564 7.655858 6.312835 31 C 8.920467 9.489955 10.793055 8.952052 7.719150 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642416 34 H 2.733282 1.090680 2.894288 4.204529 3.054399 35 H 2.161875 4.182065 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672135 1.092988 3.441461 37 H 2.163322 4.700658 4.000047 1.092166 2.729053 38 H 3.222087 2.433552 2.692711 3.768526 3.741838 39 H 3.743122 3.894108 2.131559 3.592660 4.909102 40 H 5.173258 5.056533 3.427956 5.630724 6.493327 41 H 5.620948 5.718601 3.426271 5.353908 7.006904 42 H 4.941144 2.866207 3.708797 6.203542 5.551297 43 H 4.942765 5.336147 7.143737 5.843076 3.495903 44 H 6.458120 4.455892 4.812769 7.234432 7.034439 45 H 6.337649 6.752557 8.532903 6.953679 4.842992 46 H 4.581351 5.543492 6.331372 4.472238 3.732724 47 H 8.292673 8.714795 10.397280 8.667364 6.866172 48 H 7.060263 7.833652 8.699383 6.854883 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656018 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401357 4.127915 6.923521 4.113615 4.742117 22 C 6.648666 7.239594 1.376698 8.009932 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779465 1.463898 9.287156 9.147581 25 C 4.566205 4.128954 7.413986 5.155740 4.760372 26 C 9.123562 9.107738 2.503404 10.489831 10.477927 27 C 8.195543 7.622834 2.482200 9.482272 8.981275 28 C 10.335558 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802424 3.759234 10.792269 10.148689 30 C 10.524077 9.993138 4.270643 11.837827 11.359537 31 C 11.873218 11.218165 5.694047 13.171560 12.572854 32 H 2.771975 3.860078 4.307505 4.003367 4.834076 33 H 4.134271 4.467026 3.698077 5.457753 5.719119 34 H 2.952487 4.199794 4.724654 4.237560 5.202144 35 H 4.539354 3.777871 4.083897 5.555851 4.933736 36 H 3.349695 2.966040 5.334029 4.133217 3.812908 37 H 4.556414 4.597007 4.285215 5.520691 5.550461 38 H 3.973921 2.854278 4.934476 5.021096 4.166345 39 H 3.352850 1.084765 6.559268 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307298 4.621232 7.160111 3.950649 5.121864 43 H 7.561720 8.271441 2.221415 8.914803 9.539527 44 H 5.447491 4.658550 8.147610 5.912384 5.173677 45 H 9.206790 9.460039 2.733649 10.582458 10.810951 46 H 7.468713 6.705641 2.674490 8.703321 8.042704 47 H 11.247787 11.132234 4.647639 12.615164 12.512765 48 H 9.894483 8.925787 4.628870 11.104678 10.231617 21 22 23 24 25 21 C 0.000000 22 C 6.829510 0.000000 23 C 4.713150 8.830171 0.000000 24 C 8.026600 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218620 8.240857 0.000000 26 C 8.986528 3.010136 11.079747 1.404559 9.261215 27 C 8.379150 3.777843 9.802798 1.404032 8.284849 28 C 10.111627 4.392845 12.196991 2.426376 10.191834 29 C 9.574003 4.954290 11.044421 2.426678 9.309574 30 C 10.387379 5.210117 12.189878 2.806850 10.221501 31 C 11.661010 6.609103 13.463825 4.230265 11.360633 32 H 4.769388 4.220787 4.864376 5.680622 5.927664 33 H 3.261605 3.776652 6.106608 4.770195 3.893247 34 H 2.650192 4.433254 5.189381 6.035041 4.135252 35 H 6.311146 4.898834 5.690178 4.866034 6.504187 36 H 5.949922 5.809744 4.299432 6.363401 6.446795 37 H 6.865393 4.714488 5.933715 5.295839 7.529689 38 H 3.740334 5.586768 5.064184 5.680000 3.226884 39 H 4.612227 7.203450 3.373450 7.386033 4.188986 40 H 4.580895 8.529221 2.162871 10.014058 5.866168 41 H 5.566475 9.384011 2.144896 9.807552 5.255284 42 H 1.081392 6.871797 4.810557 8.371952 3.148959 43 H 7.543913 1.080710 9.798238 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848843 1.081007 45 H 8.994500 2.702872 11.293047 2.164293 9.476078 46 H 7.860295 4.051100 8.925172 2.148091 7.682235 47 H 10.907129 5.049339 13.172446 3.409734 11.037111 48 H 10.010304 5.899637 11.225782 3.410383 9.555906 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801662 6.138717 8.069424 7.517055 8.391005 33 H 5.746234 5.232930 6.893495 6.470550 7.216638 34 H 6.978745 6.630210 8.243286 7.949883 8.682472 35 H 6.243822 4.595710 7.172041 5.786742 6.984208 36 H 7.691897 6.284344 8.739059 7.523697 8.673371 37 H 6.527508 5.375436 7.590393 6.621019 7.638764 38 H 6.927909 5.493324 7.831220 6.589768 7.690649 39 H 8.742518 7.056206 9.650284 8.145993 9.392191 40 H 11.160579 10.311508 12.408545 11.647651 12.640892 41 H 11.164991 9.507457 12.113428 10.597360 11.862707 42 H 9.275031 8.864434 10.475327 10.112717 10.866505 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868452 8.761783 10.700650 9.684690 10.623042 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410384 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542909 3.312228 0.000000 34 H 10.058492 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943151 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560993 3.493459 3.464485 39 H 10.550664 4.310621 4.500695 4.652960 3.455204 40 H 14.000042 4.536776 6.138609 4.708168 6.439260 41 H 13.013255 5.809566 6.567533 6.204944 5.485713 42 H 12.184124 4.674072 3.656310 2.544772 6.692806 43 H 6.608128 5.157157 4.584694 5.188154 5.963969 44 H 11.679566 6.869986 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822405 6.886258 6.743326 46 H 4.593947 5.574520 4.861666 6.218389 3.671027 47 H 2.674325 8.946703 7.719851 9.030242 8.213130 48 H 2.673213 8.048687 7.041219 8.551431 5.968593 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116940 4.647604 2.381580 0.000000 40 H 4.947234 6.184767 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157946 6.977199 4.550683 5.269997 4.180368 43 H 6.856123 5.696425 6.559556 8.254945 9.368410 44 H 7.139459 8.291782 3.748841 4.557408 6.651520 45 H 8.034285 6.818256 7.356714 9.205901 11.167297 46 H 5.409358 4.673333 4.710947 6.088205 9.580726 47 H 9.744486 8.545449 8.813019 10.686978 13.296083 48 H 7.740087 6.971234 6.776928 8.169663 12.013952 41 42 43 44 45 41 H 0.000000 42 H 6.035460 0.000000 43 H 10.423338 7.520674 0.000000 44 H 5.466322 4.165387 9.284467 0.000000 45 H 11.572420 9.170735 2.215659 10.156765 0.000000 46 H 8.519713 8.394410 4.799358 8.135878 4.297713 47 H 13.148645 11.230415 4.669997 11.550429 2.454574 48 H 10.575240 10.625101 6.335721 9.833299 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305652 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): 0.2935828 0.0605729 0.0594234 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 3101.9883477646 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2631 185. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2646 2160. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 -0.000004155 -0.000002126 2 9 -0.000000214 -0.000003062 -0.000002079 3 9 0.000000371 0.000002027 -0.000002555 4 8 0.000000210 0.000001814 0.000000661 5 7 -0.000000207 -0.000001684 0.000003154 6 7 0.000000201 -0.000000206 -0.000001489 7 7 -0.000000102 0.000000341 0.000004187 8 7 -0.000000198 -0.000001738 0.000005039 9 7 0.000000362 0.000003353 0.000002528 10 6 0.000000065 0.000000060 -0.000000293 11 6 -0.000000009 -0.000000509 -0.000002522 12 6 -0.000000212 -0.000001953 0.000001273 13 6 0.000000164 0.000000579 -0.000000863 14 6 0.000000297 0.000001484 -0.000003867 15 6 -0.000000305 -0.000001451 -0.000001578 16 6 -0.000000145 -0.000001020 -0.000001728 17 6 0.000000210 0.000002683 -0.000000791 18 6 0.000000029 -0.000001539 -0.000000444 19 6 0.000000023 -0.000000536 -0.000002436 20 6 0.000000312 0.000003158 -0.000001152 21 6 -0.000000643 -0.000002445 0.000003498 22 6 -0.000000459 -0.000003758 -0.000001324 23 6 0.000000220 0.000001548 -0.000002037 24 6 0.000000027 -0.000000522 -0.000000068 25 6 -0.000000303 0.000000040 0.000005676 26 6 -0.000000269 -0.000001777 0.000000250 27 6 0.000000145 0.000001723 0.000000239 28 6 -0.000000218 -0.000000826 0.000001151 29 6 0.000000172 0.000002723 0.000000818 30 6 0.000000215 0.000001497 0.000001280 31 6 0.000000035 0.000002467 0.000002074 32 1 -0.000000072 -0.000001771 -0.000003225 33 1 -0.000000244 -0.000001991 0.000001989 34 1 -0.000000385 -0.000003455 0.000000537 35 1 0.000000409 0.000002800 -0.000003045 36 1 0.000000367 0.000002147 -0.000004285 37 1 0.000000314 0.000001077 -0.000005366 38 1 0.000000092 0.000002018 0.000002192 39 1 0.000000426 0.000003918 0.000000013 40 1 -0.000000050 -0.000001819 -0.000003020 41 1 0.000000534 0.000004811 -0.000000954 42 1 -0.000000498 -0.000004110 0.000002625 43 1 -0.000000523 -0.000005065 -0.000001122 44 1 -0.000000110 0.000001220 0.000006837 45 1 -0.000000351 -0.000003526 0.000000085 46 1 0.000000285 0.000002708 -0.000000150 47 1 -0.000000213 -0.000001770 0.000001340 48 1 0.000000414 0.000004493 0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006837 RMS 0.000002063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000042 Search for a local minimum. Step number 116 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 17 18 19 20 21 116 Trust test= 0.00D+00 RLast= 9.74D-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 -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 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 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00134 0.00250 0.00294 0.00426 0.00546 Eigenvalues --- 0.00724 0.00998 0.01361 0.01428 0.01516 Eigenvalues --- 0.01572 0.01806 0.01918 0.02031 0.02042 Eigenvalues --- 0.02106 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02431 Eigenvalues --- 0.02466 0.02488 0.02840 0.03850 0.04037 Eigenvalues --- 0.04911 0.05004 0.05172 0.05488 0.05629 Eigenvalues --- 0.05675 0.05855 0.06559 0.06825 0.07092 Eigenvalues --- 0.07990 0.08128 0.08597 0.09287 0.12616 Eigenvalues --- 0.14352 0.14567 0.15496 0.15977 0.16000 Eigenvalues --- 0.16003 0.16009 0.16015 0.16030 0.16046 Eigenvalues --- 0.16063 0.16104 0.16202 0.16395 0.17338 Eigenvalues --- 0.17747 0.18725 0.19523 0.20280 0.21877 Eigenvalues --- 0.22462 0.22751 0.23277 0.23800 0.23943 Eigenvalues --- 0.24290 0.24400 0.24870 0.24979 0.24995 Eigenvalues --- 0.25111 0.25792 0.26032 0.26700 0.27062 Eigenvalues --- 0.27783 0.29196 0.29540 0.30449 0.31976 Eigenvalues --- 0.32612 0.33167 0.33815 0.34296 0.34478 Eigenvalues --- 0.34522 0.34527 0.34591 0.35058 0.35316 Eigenvalues --- 0.35378 0.35404 0.35433 0.35546 0.35617 Eigenvalues --- 0.35661 0.35916 0.35991 0.36293 0.36792 Eigenvalues --- 0.37330 0.41797 0.41902 0.42274 0.42696 Eigenvalues --- 0.43207 0.44546 0.44997 0.45608 0.46573 Eigenvalues --- 0.46703 0.46877 0.47276 0.47448 0.47699 Eigenvalues --- 0.48114 0.48758 0.48921 0.51078 0.51569 Eigenvalues --- 0.52589 0.53143 0.55164 0.55344 0.60378 Eigenvalues --- 0.62713 0.63647 1.22244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-9.51589491D-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= 1.33862255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000357 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 -0.00000 0.00000 -0.00000 -0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 0.00000 0.00000 0.00000 0.00000 2.73784 R9 2.54303 0.00000 0.00000 0.00000 0.00000 2.54303 R10 2.45908 0.00000 0.00000 0.00000 0.00000 2.45908 R11 2.60392 0.00000 0.00000 0.00000 0.00000 2.60392 R12 2.50944 -0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 -0.00000 0.00000 -0.00000 -0.00000 2.56174 R15 2.20996 0.00000 0.00000 0.00000 0.00000 2.20996 R16 2.94475 -0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 -0.00000 -0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R30 2.62885 -0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 -0.00000 0.00000 -0.00000 -0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 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 0.000004 0.000004 YES Predicted change in Energy=-6.597477D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761175 -1.457136 2.590296 2 9 0 -3.561214 -1.044535 1.720200 3 9 0 -6.948473 -0.992497 -1.519575 4 8 0 -0.807967 0.396974 -1.196149 5 7 0 -2.255494 1.996878 0.865942 6 7 0 1.600500 -1.023720 0.196344 7 7 0 -2.029987 2.790301 -0.216736 8 7 0 -3.936924 3.410367 0.845886 9 7 0 8.793499 0.589432 -1.734727 10 6 0 -1.523646 -0.146204 -0.106731 11 6 0 -0.842412 -1.501574 0.249881 12 6 0 -1.426835 0.829494 1.088573 13 6 0 -2.985994 -0.386918 -0.484876 14 6 0 -0.759859 -2.411121 -0.971227 15 6 0 0.517002 -1.309902 0.857775 16 6 0 -3.939266 -0.822876 0.435773 17 6 0 -3.439746 -0.164643 -1.786893 18 6 0 2.689729 -0.895496 1.030518 19 6 0 -5.271989 -1.033543 0.123082 20 6 0 -4.766601 -0.363460 -2.154533 21 6 0 -3.398349 2.372218 1.469223 22 6 0 2.417461 -1.094125 2.365326 23 6 0 -5.661039 -0.795929 -1.187252 24 6 0 3.997932 -0.576518 0.456189 25 6 0 -3.067694 3.617779 -0.173478 26 6 0 5.138159 -0.428331 1.262855 27 6 0 4.130930 -0.412515 -0.931874 28 6 0 6.369390 -0.129018 0.707641 29 6 0 5.357838 -0.113188 -1.499507 30 6 0 6.490291 0.031074 -0.682838 31 6 0 7.754767 0.337881 -1.259971 32 1 0 -1.481428 -1.970430 1.006728 33 1 0 -0.386714 1.149850 1.197304 34 1 0 -1.753137 0.369437 2.022092 35 1 0 -0.119314 -1.965826 -1.733879 36 1 0 -1.751780 -2.572784 -1.400855 37 1 0 -0.343381 -3.382357 -0.695415 38 1 0 -1.066912 1.333377 -1.264877 39 1 0 -2.718399 0.168886 -2.525224 40 1 0 -5.976045 -1.367663 0.874762 41 1 0 -5.107019 -0.188738 -3.168403 42 1 0 -3.781564 1.871232 2.347613 43 1 0 3.091537 -1.057686 3.209262 44 1 0 -3.188792 4.403061 -0.906447 45 1 0 5.064397 -0.547706 2.339268 46 1 0 3.252313 -0.524461 -1.557673 47 1 0 7.243062 -0.017191 1.340817 48 1 0 5.449594 0.010671 -2.573431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428358 0.000000 3 F 8.749035 4.687470 0.000000 4 O 4.498566 4.261855 6.304050 0.000000 5 N 4.899377 3.418311 6.054016 2.984501 0.000000 6 N 2.573582 5.381994 8.719535 3.123799 4.943790 7 N 5.806095 4.560959 6.340225 2.860175 1.361090 8 N 6.986250 4.555407 5.835241 4.800085 2.196716 9 N 9.349465 12.932335 15.822720 9.618486 11.437859 10 C 3.770001 2.880340 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909727 6.372643 2.406248 1.448801 13 C 4.964204 2.371856 4.139876 2.421610 2.835635 14 C 3.988494 4.118122 6.372764 2.817499 5.004255 15 C 1.755828 4.176846 7.841292 2.981202 4.315274 16 C 5.209453 1.357133 3.592699 3.735804 3.312272 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290640 9.970322 4.343086 5.731329 19 C 6.531894 2.340440 2.347468 4.869726 4.339877 20 C 7.366535 4.114654 2.357844 4.143373 4.582589 21 C 5.763887 3.429827 5.732155 4.209023 1.345715 22 C 1.710460 6.013585 10.140193 5.030991 5.799910 23 C 7.480100 3.595044 1.344085 4.997539 4.859333 24 C 3.975739 7.678375 11.131059 5.174415 6.774629 25 C 6.932060 5.056357 6.174712 4.065195 2.089829 26 C 4.688126 8.733152 12.415590 6.487237 7.791359 27 C 4.985195 8.161007 11.110128 5.011768 7.058592 28 C 6.063033 10.023989 13.530395 7.444162 8.884431 29 C 6.297778 9.528033 12.337702 6.194308 8.246851 30 C 6.763945 10.390586 13.503637 7.325432 9.096805 31 C 8.182724 11.783205 14.765587 8.563176 10.367116 32 H 2.792925 2.385756 6.101405 3.303152 4.044568 33 H 3.170876 3.894380 7.418070 2.544188 2.078363 34 H 3.159271 2.315080 6.433490 3.354278 2.058545 35 H 4.442130 4.962471 6.901501 2.519170 5.198592 36 H 4.846535 3.917982 5.432957 3.122843 5.125808 37 H 3.965151 4.653500 7.072334 3.840562 5.918630 38 H 5.098159 4.559243 6.329876 0.973976 2.528507 39 H 6.396868 4.495148 4.500408 2.338421 3.880186 40 H 6.952783 2.578873 2.611363 5.840517 5.016245 41 H 8.319083 5.198109 2.599157 4.765993 5.402226 42 H 5.636790 2.990635 5.760678 4.855303 2.130734 43 H 2.444027 6.817373 11.098106 6.060512 6.588796 44 H 7.884882 6.059230 6.604784 4.669153 3.130835 45 H 4.405428 8.662058 12.625274 6.919267 7.888370 46 H 4.927606 7.578857 10.211589 4.179188 6.524338 47 H 6.756441 10.859638 14.509746 8.451438 9.721344 48 H 7.127399 10.037100 12.483149 6.418972 8.668487 6 7 8 9 10 6 N 0.000000 7 N 5.281840 0.000000 8 N 7.123629 2.269373 0.000000 9 N 7.620403 11.148811 13.292137 0.000000 10 C 3.259168 2.981869 4.402338 10.470674 0.000000 11 C 2.489785 4.477528 5.835956 10.057920 1.558294 12 C 3.659950 2.431540 3.608372 10.605842 1.545998 13 C 4.680331 3.328749 4.134558 11.885783 1.529509 14 C 2.976475 5.407151 6.876435 10.042555 2.541766 15 C 1.301291 4.945037 6.489879 8.878566 2.539430 16 C 5.548573 4.138376 4.253062 12.993421 2.566595 17 C 5.484097 3.631048 4.467595 12.256575 2.548475 18 C 1.377935 6.116899 7.904876 6.863498 4.428013 19 C 6.872886 5.024723 4.696081 14.280177 3.858790 20 C 6.819277 4.603295 4.892100 13.600020 3.841542 21 C 6.175849 2.211259 1.325280 12.731252 3.512918 22 C 2.318806 6.444813 7.935828 7.765220 4.747836 23 C 7.395686 5.194948 4.979874 14.531091 4.325238 24 C 2.452588 6.937154 8.888704 5.399724 5.566855 25 C 6.593354 1.327941 1.355612 12.340838 4.068920 26 C 3.742588 7.995692 9.862383 4.835581 6.806982 27 C 2.837169 6.980427 9.103029 4.836116 5.720666 28 C 4.878958 8.940159 10.898004 3.515343 7.934956 29 C 4.221679 8.040878 10.213174 3.514651 7.021093 30 C 5.078938 8.968039 11.067224 2.592875 8.036574 31 C 6.469143 10.141209 12.270715 1.169459 9.362331 32 H 3.324344 4.945942 5.916782 10.938126 2.137609 33 H 3.110522 2.718628 4.223437 9.653351 2.161684 34 H 4.064618 3.309015 3.924238 11.197929 2.202371 35 H 2.751560 5.345385 7.080451 9.271870 2.816165 36 H 4.023485 5.499293 6.754317 11.014264 2.759546 37 H 3.183878 6.416813 7.837746 10.016879 3.494605 38 H 3.847878 2.036846 4.123854 9.899592 1.933667 39 H 5.242340 3.560175 4.832844 11.546668 2.715847 40 H 7.614629 5.835359 5.195038 15.125445 4.720079 41 H 7.550465 5.201455 5.516991 13.995905 4.713407 42 H 6.478835 3.238610 2.155982 13.283099 3.897697 43 H 3.361847 7.264604 8.657269 7.724532 5.755564 44 H 7.321435 2.102266 2.148444 12.601790 4.909997 45 H 4.100889 8.246559 9.945869 5.638858 7.038922 46 H 2.460553 6.378750 8.540790 5.654808 5.005806 47 H 5.844778 9.813125 11.704068 3.497258 8.886350 48 H 4.853571 8.320125 10.552553 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527128 0.000000 14 C 1.524860 3.897336 3.047886 0.000000 15 C 1.501426 2.899791 3.863365 2.487631 0.000000 16 C 3.175797 3.077139 1.395127 3.822407 4.502621 17 C 3.561176 3.648071 1.396619 3.590789 4.895073 18 C 3.667798 4.463749 5.896515 4.266587 2.218629 19 C 4.456038 4.380444 2.452246 4.842989 5.841965 20 C 4.740861 4.805716 2.441078 4.652645 6.155177 21 C 4.798528 2.532145 3.406079 5.983123 5.409422 22 C 3.907416 4.484309 6.149888 4.791913 2.435368 23 C 5.077642 5.074432 2.795798 5.164985 6.527977 24 C 4.932264 5.639581 7.049594 5.295268 3.579944 25 C 5.598115 3.472711 4.017617 6.504625 6.180256 26 C 6.159967 6.686676 8.310122 6.611293 4.721901 27 C 5.226541 6.042645 7.130994 5.283540 4.131419 28 C 7.355512 7.864159 9.434608 7.671558 5.972226 29 C 6.590226 7.322473 8.409753 6.556356 5.515669 30 C 7.549008 8.152071 9.487565 7.655858 6.312835 31 C 8.920468 9.489951 10.793055 8.952053 7.719150 32 H 1.095894 2.801652 2.645016 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185962 2.642416 34 H 2.733283 1.090680 2.894287 4.204529 3.054397 35 H 2.161875 4.182065 3.502972 1.090974 2.748054 36 H 2.167803 4.228279 2.672136 1.092988 3.441461 37 H 2.163322 4.700658 4.000048 1.092166 2.729053 38 H 3.222087 2.433551 2.692711 3.768525 3.741839 39 H 3.743123 3.894107 2.131559 3.592662 4.909104 40 H 5.173257 5.056533 3.427956 5.630726 6.493326 41 H 5.620949 5.718601 3.426272 5.353911 7.006905 42 H 4.941144 2.866207 3.708796 6.203543 5.551296 43 H 4.942765 5.336146 7.143736 5.843075 3.495903 44 H 6.458119 4.455892 4.812769 7.234431 7.034438 45 H 6.337649 6.752556 8.532903 6.953679 4.842992 46 H 4.581351 5.543486 6.331373 4.472240 3.732724 47 H 8.292673 8.714793 10.397280 8.667364 6.866172 48 H 7.060263 7.833647 8.699384 6.854885 6.152036 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656017 6.785456 0.000000 19 C 1.385030 2.785697 8.014452 0.000000 20 C 2.757758 1.391126 8.125543 2.427335 0.000000 21 C 3.401357 4.127913 6.923518 4.113615 4.742115 22 C 6.648664 7.239595 1.376697 8.009930 8.519022 23 C 2.366313 2.385840 8.640818 1.387369 1.386608 24 C 7.941046 7.779467 1.463898 9.287156 9.147584 25 C 4.566206 4.128952 7.413985 5.155741 4.760371 26 C 9.123561 9.107741 2.503404 10.489830 10.477929 27 C 8.195543 7.622836 2.482200 9.482273 8.981278 28 C 10.335557 10.121419 3.772486 11.691090 11.500317 29 C 9.522873 8.802427 3.759234 10.792269 10.148692 30 C 10.524076 9.993142 4.270643 11.837827 11.359540 31 C 11.873218 11.218168 5.694047 13.171560 12.572858 32 H 2.771973 3.860077 4.307505 4.003366 4.834075 33 H 4.134271 4.467026 3.698075 5.457753 5.719119 34 H 2.952487 4.199793 4.724651 4.237560 5.202143 35 H 4.539356 3.777875 4.083897 5.555854 4.933741 36 H 3.349697 2.966041 5.334030 4.133221 3.812910 37 H 4.556415 4.597008 4.285217 5.520692 5.550463 38 H 3.973921 2.854278 4.934477 5.021097 4.166346 39 H 3.352851 1.084765 6.559272 3.870424 2.148473 40 H 2.153596 3.868395 8.680025 1.082753 3.412888 41 H 3.841335 2.165398 8.883676 3.402173 1.083672 42 H 3.307298 4.621230 7.160108 3.950649 5.121862 43 H 7.561717 8.271441 2.221414 8.914799 9.539526 44 H 5.447493 4.658549 8.147609 5.912386 5.173676 45 H 9.206788 9.460041 2.733648 10.582456 10.810953 46 H 7.468713 6.705644 2.674490 8.703322 8.042707 47 H 11.247786 11.132237 4.647639 12.615163 12.512768 48 H 9.894483 8.925790 4.628871 11.104679 10.231621 21 22 23 24 25 21 C 0.000000 22 C 6.829508 0.000000 23 C 4.713149 8.830169 0.000000 24 C 8.026597 2.531918 9.800242 0.000000 25 C 2.087875 7.663843 5.218620 8.240854 0.000000 26 C 8.986525 3.010136 11.079748 1.404559 9.261214 27 C 8.379144 3.777843 9.802800 1.404032 8.284843 28 C 10.111623 4.392845 12.196992 2.426376 10.191831 29 C 9.573997 4.954290 11.044423 2.426678 9.309569 30 C 10.387374 5.210117 12.189880 2.806850 10.221496 31 C 11.661005 6.609103 13.463828 4.230265 11.360628 32 H 4.769390 4.220787 4.864375 5.680622 5.927665 33 H 3.261605 3.776652 6.106608 4.770190 3.893247 34 H 2.650192 4.433251 5.189380 6.035038 4.135253 35 H 6.311146 4.898834 5.690182 4.866034 6.504187 36 H 5.949923 5.809744 4.299435 6.363402 6.446795 37 H 6.865393 4.714488 5.933717 5.295840 7.529689 38 H 3.740333 5.586770 5.064185 5.680001 3.226883 39 H 4.612224 7.203453 3.373450 7.386037 4.188984 40 H 4.580896 8.529218 2.162871 10.014056 5.866170 41 H 5.566473 9.384012 2.144896 9.807556 5.255283 42 H 1.081392 6.871795 4.810556 8.371948 3.148959 43 H 7.543911 1.080710 9.798236 2.938109 8.440321 44 H 3.132419 8.506093 5.763710 8.848841 1.081007 45 H 8.994498 2.702872 11.293047 2.164293 9.476078 46 H 7.860290 4.051100 8.925174 2.148091 7.682229 47 H 10.907126 5.049339 13.172447 3.409733 11.037109 48 H 10.010297 5.899637 11.225785 3.410383 9.555898 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746231 5.232924 6.893491 6.470544 7.216633 34 H 6.978741 6.630205 8.243282 7.949878 8.682468 35 H 6.243822 4.595711 7.172041 5.786743 6.984209 36 H 7.691898 6.284345 8.739060 7.523697 8.673371 37 H 6.527509 5.375438 7.590394 6.621022 7.638766 38 H 6.927911 5.493323 7.831221 6.589766 7.690649 39 H 8.742522 7.056210 9.650289 8.145997 9.392196 40 H 11.160577 10.311508 12.408543 11.647651 12.640891 41 H 11.164994 9.507462 12.113433 10.597365 11.862712 42 H 9.275027 8.864429 10.475322 10.112711 10.866500 43 H 2.893656 4.318054 4.226683 5.310433 5.280660 44 H 9.868451 8.761778 10.700648 9.684684 10.623037 45 H 1.085521 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542904 3.312230 0.000000 34 H 10.058488 2.565106 1.776635 0.000000 35 H 8.217834 3.060441 4.286114 4.714886 0.000000 36 H 9.943152 2.496472 4.740447 4.513672 1.773203 37 H 8.929664 2.487163 4.911738 4.842336 1.770642 38 H 8.877672 4.030776 2.560993 3.493458 3.464484 39 H 10.550669 4.310620 4.500695 4.652960 3.455208 40 H 14.000041 4.536774 6.138609 4.708167 6.439263 41 H 13.013261 5.809565 6.567533 6.204943 5.485718 42 H 12.184119 4.674073 3.656311 2.544772 6.692807 43 H 6.608128 5.157157 4.584694 5.188152 5.963968 44 H 11.679561 6.869986 4.781296 5.187250 7.118220 45 H 4.580052 6.829907 5.822404 6.886256 6.743326 46 H 4.593947 5.574520 4.861659 6.218384 3.671028 47 H 2.674325 8.946702 7.719848 9.030239 8.213130 48 H 2.673213 8.048687 7.041211 8.551426 5.968595 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968077 4.804783 0.000000 39 H 3.116939 4.647605 2.381580 0.000000 40 H 4.947238 6.184768 5.997771 4.953095 0.000000 41 H 4.479456 6.245567 4.718337 2.499416 4.300262 42 H 6.157947 6.977200 4.550682 5.269995 4.180368 43 H 6.856123 5.696425 6.559558 8.254947 9.368405 44 H 7.139458 8.291781 3.748840 4.557406 6.651522 45 H 8.034285 6.818256 7.356717 9.205905 11.167294 46 H 5.409359 4.673336 4.710944 6.088208 9.580726 47 H 9.744486 8.545449 8.813021 10.686982 13.296081 48 H 7.740088 6.971237 6.776925 8.169667 12.013953 41 42 43 44 45 41 H 0.000000 42 H 6.035457 0.000000 43 H 10.423338 7.520672 0.000000 44 H 5.466320 4.165387 9.284468 0.000000 45 H 11.572423 9.170733 2.215659 10.156765 0.000000 46 H 8.519717 8.394404 4.799358 8.135871 4.297713 47 H 13.148649 11.230411 4.669997 11.550428 2.454574 48 H 10.575245 10.625094 6.335721 9.833292 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935829 0.0605729 0.0594233 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 3101.9883942199 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3606 774. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1460 487. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 3 cycles NFock= 3 Conv=0.58D-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 -0.000000473 -0.000004249 -0.000002073 2 9 -0.000000246 -0.000003032 -0.000002157 3 9 0.000000214 0.000002002 -0.000002596 4 8 0.000000118 0.000001915 0.000000734 5 7 -0.000000306 -0.000001497 0.000003009 6 7 -0.000000216 -0.000000314 -0.000001077 7 7 -0.000000222 0.000000065 0.000004586 8 7 -0.000000509 -0.000001564 0.000005139 9 7 0.000000120 0.000003297 0.000002640 10 6 -0.000000026 0.000000027 -0.000000268 11 6 0.000000108 -0.000000484 -0.000002302 12 6 -0.000000254 -0.000001829 0.000001316 13 6 0.000000004 0.000000545 -0.000000996 14 6 0.000000313 0.000001514 -0.000003860 15 6 0.000000075 -0.000001340 -0.000002020 16 6 0.000000100 -0.000000949 -0.000001862 17 6 0.000000379 0.000002651 -0.000000499 18 6 -0.000000153 -0.000001545 -0.000001058 19 6 0.000000064 -0.000000567 -0.000002292 20 6 0.000000415 0.000003203 -0.000001235 21 6 -0.000000170 -0.000002814 0.000003466 22 6 -0.000000312 -0.000003716 -0.000001134 23 6 0.000000237 0.000001556 -0.000002050 24 6 -0.000000089 -0.000000535 -0.000000144 25 6 -0.000000083 0.000000079 0.000005446 26 6 -0.000000168 -0.000001774 0.000000363 27 6 0.000000175 0.000001745 0.000000148 28 6 -0.000000074 -0.000000787 0.000000999 29 6 0.000000219 0.000002730 0.000000915 30 6 -0.000000004 0.000001449 0.000001327 31 6 0.000000397 0.000002550 0.000001914 32 1 -0.000000029 -0.000001752 -0.000003295 33 1 -0.000000338 -0.000002019 0.000001994 34 1 -0.000000347 -0.000003403 0.000000457 35 1 0.000000377 0.000002761 -0.000003020 36 1 0.000000395 0.000002140 -0.000004288 37 1 0.000000303 0.000001085 -0.000005390 38 1 0.000000151 0.000001919 0.000002144 39 1 0.000000374 0.000003901 0.000000027 40 1 -0.000000087 -0.000001828 -0.000003015 41 1 0.000000507 0.000004809 -0.000000974 42 1 -0.000000524 -0.000004065 0.000002600 43 1 -0.000000385 -0.000005058 -0.000000926 44 1 -0.000000156 0.000001292 0.000006805 45 1 -0.000000369 -0.000003533 0.000000166 46 1 0.000000293 0.000002700 -0.000000117 47 1 -0.000000217 -0.000001768 0.000001351 48 1 0.000000417 0.000004486 0.000001104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006805 RMS 0.000002062 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 0.000000040 Search for a local minimum. Step number 117 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 18 19 20 21 117 Trust test= 0.00D+00 RLast= 8.55D-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 -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 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 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00134 0.00250 0.00292 0.00426 0.00545 Eigenvalues --- 0.00723 0.00998 0.01360 0.01428 0.01516 Eigenvalues --- 0.01572 0.01806 0.01918 0.02031 0.02042 Eigenvalues --- 0.02105 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02229 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02431 Eigenvalues --- 0.02466 0.02486 0.02836 0.03859 0.04038 Eigenvalues --- 0.04914 0.04998 0.05168 0.05489 0.05628 Eigenvalues --- 0.05675 0.05850 0.06569 0.06820 0.07087 Eigenvalues --- 0.08000 0.08121 0.08594 0.09281 0.12613 Eigenvalues --- 0.14362 0.14581 0.15498 0.15977 0.16000 Eigenvalues --- 0.16003 0.16009 0.16015 0.16030 0.16046 Eigenvalues --- 0.16064 0.16103 0.16213 0.16389 0.17356 Eigenvalues --- 0.17768 0.18736 0.19556 0.20321 0.21886 Eigenvalues --- 0.22463 0.22754 0.23282 0.23800 0.23958 Eigenvalues --- 0.24290 0.24399 0.24859 0.24972 0.24997 Eigenvalues --- 0.25113 0.25774 0.26039 0.26700 0.27059 Eigenvalues --- 0.27786 0.29219 0.29540 0.30452 0.31968 Eigenvalues --- 0.32770 0.33133 0.33805 0.34299 0.34478 Eigenvalues --- 0.34522 0.34528 0.34596 0.35053 0.35309 Eigenvalues --- 0.35378 0.35404 0.35433 0.35546 0.35620 Eigenvalues --- 0.35662 0.35915 0.35991 0.36327 0.36791 Eigenvalues --- 0.37386 0.41770 0.41882 0.42284 0.42681 Eigenvalues --- 0.43260 0.44514 0.44964 0.45628 0.46553 Eigenvalues --- 0.46690 0.46853 0.47227 0.47436 0.47674 Eigenvalues --- 0.48115 0.48693 0.49003 0.50948 0.51489 Eigenvalues --- 0.52570 0.53150 0.55138 0.55337 0.60406 Eigenvalues --- 0.62736 0.63697 1.22318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.99849315D-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= 1.33937665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000420 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 3.31803 -0.00000 0.00000 -0.00000 -0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 -0.00000 0.00000 -0.00000 -0.00000 2.56461 R4 2.53995 0.00000 0.00000 0.00000 0.00000 2.53995 R5 2.66851 -0.00000 0.00000 0.00000 0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 -0.00000 -0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 -0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 0.00000 0.00000 0.00000 0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 -0.00000 -0.00000 2.94475 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 2.88157 -0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 -0.00000 0.00000 -0.00000 -0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 -0.00000 0.00000 -0.00000 -0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 -0.00000 0.00000 -0.00000 -0.00000 2.63641 R25 2.63923 -0.00000 0.00000 -0.00000 -0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 -0.00000 0.00000 -0.00000 -0.00000 2.06545 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 0.00000 0.00000 0.00000 0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 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-0.00239 -0.00000 0.00000 0.00000 0.00000 -0.00239 D103 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D104 3.13958 -0.00000 0.00000 0.00000 0.00000 3.13958 D105 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D106 0.00225 -0.00000 0.00000 -0.00000 -0.00000 0.00225 D107 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 -0.00000 -0.00000 -3.13972 D109 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D110 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D111 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D112 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D113 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14072 0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00093 D121 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 D124 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 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 0.000004 0.000004 NO Predicted change in Energy=-7.106002D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590299 2 9 0 -3.561218 -1.044535 1.720198 3 9 0 -6.948469 -0.992500 -1.519586 4 8 0 -0.807965 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029990 2.790302 -0.216732 8 7 0 -3.936928 3.410367 0.845889 9 7 0 8.793499 0.589427 -1.734732 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398354 2.372217 1.469226 22 6 0 2.417463 -1.094122 2.365326 23 6 0 -5.661036 -0.795931 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173474 26 6 0 5.138160 -0.428331 1.262852 27 6 0 4.130930 -0.412517 -0.931876 28 6 0 6.369391 -0.129020 0.707638 29 6 0 5.357838 -0.113191 -1.499510 30 6 0 6.490291 0.031071 -0.682842 31 6 0 7.754767 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733875 36 1 0 -1.751781 -2.572784 -1.400850 37 1 0 -0.343380 -3.382356 -0.695411 38 1 0 -1.066911 1.333380 -1.264873 39 1 0 -2.718393 0.168886 -2.525223 40 1 0 -5.976046 -1.367665 0.874755 41 1 0 -5.107011 -0.188739 -3.168408 42 1 0 -3.781569 1.871230 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188794 4.403062 -0.906443 45 1 0 5.064398 -0.547705 2.339266 46 1 0 3.252312 -0.524463 -1.557673 47 1 0 7.243063 -0.017192 1.340813 48 1 0 5.449592 0.010667 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719533 3.123797 4.943792 7 N 5.806094 4.560957 6.340225 2.860175 1.361090 8 N 6.986251 4.555406 5.835245 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763888 3.429826 5.732158 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774633 25 C 6.932059 5.056356 6.174714 4.065196 2.089829 26 C 4.688126 8.733157 12.415589 6.487233 7.791363 27 C 4.985196 8.161010 11.110125 5.011766 7.058597 28 C 6.063033 10.023993 13.530393 7.444159 8.884436 29 C 6.297778 9.528036 12.337697 6.194306 8.246856 30 C 6.763945 10.390590 13.503634 7.325429 9.096810 31 C 8.182725 11.783209 14.765583 8.563174 10.367122 32 H 2.792925 2.385758 6.101407 3.303152 4.044567 33 H 3.170874 3.894379 7.418071 2.544188 2.078363 34 H 3.159273 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901495 2.519171 5.198592 36 H 4.846535 3.917978 5.432952 3.122846 5.125808 37 H 3.965151 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952789 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636792 2.990634 5.760682 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884881 6.059229 6.604786 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919263 7.888374 46 H 4.927606 7.578859 10.211584 4.179187 6.524343 47 H 6.756441 10.859643 14.509745 8.451435 9.721349 48 H 7.127399 10.037103 12.483144 6.418971 8.668493 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148816 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680330 3.328749 4.134560 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138375 4.253063 12.993421 2.566595 17 C 5.484094 3.631048 4.467598 12.256570 2.548475 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024722 4.696083 14.280176 3.858789 20 C 6.819273 4.603295 4.892104 13.600014 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444813 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452589 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340843 4.068920 26 C 3.742588 7.995695 9.862387 4.835582 6.806982 27 C 2.837170 6.980431 9.103033 4.836116 5.720667 28 C 4.878959 8.940163 10.898009 3.515343 7.934956 29 C 4.221679 8.040882 10.213179 3.514651 7.021094 30 C 5.078939 8.968044 11.067229 2.592875 8.036574 31 C 6.469144 10.141214 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110526 2.718628 4.223437 9.653358 2.161684 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499294 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837747 10.016876 3.494605 38 H 3.847876 2.036847 4.123856 9.899592 1.933668 39 H 5.242335 3.560176 4.832848 11.546661 2.715847 40 H 7.614630 5.835357 5.195038 15.125445 4.720079 41 H 7.550461 5.201456 5.516995 13.995897 4.713406 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601794 4.909997 45 H 4.100889 8.246561 9.945873 5.638858 7.038922 46 H 2.460554 6.378754 8.540794 5.654808 5.005807 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320130 10.552559 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042650 7.130992 5.283539 4.131420 28 C 7.355512 7.864163 9.434607 7.671556 5.972226 29 C 6.590226 7.322478 8.409751 6.556355 5.515669 30 C 7.549008 8.152076 9.487564 7.655857 6.312835 31 C 8.920468 9.489956 10.793054 8.952051 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941145 2.866207 3.708798 6.203543 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752559 8.532903 6.953678 4.842991 46 H 4.581351 5.543491 6.331371 4.472239 3.732725 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060264 7.833652 8.699382 6.854884 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401358 4.127916 6.923522 4.113617 4.742118 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147580 25 C 4.566206 4.128954 7.413987 5.155741 4.760373 26 C 9.123563 9.107737 2.503404 10.489831 10.477926 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802422 3.759234 10.792268 10.148687 30 C 10.524077 9.993137 4.270643 11.837827 11.359535 31 C 11.873219 11.218163 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966040 5.334028 4.133216 3.812907 37 H 4.556414 4.597007 4.285215 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307300 4.621233 7.160112 3.950651 5.121865 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447492 4.658551 8.147610 5.912386 5.173678 45 H 9.206791 9.460039 2.733648 10.582459 10.810951 46 H 7.468713 6.705639 2.674490 8.703320 8.042701 47 H 11.247788 11.132233 4.647639 12.615165 12.512765 48 H 9.894482 8.925785 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240857 0.000000 26 C 8.986530 3.010135 11.079747 1.404559 9.261216 27 C 8.379149 3.777843 9.802796 1.404032 8.284847 28 C 10.111629 4.392845 12.196990 2.426376 10.191835 29 C 9.574003 4.954290 11.044420 2.426678 9.309573 30 C 10.387380 5.210117 12.189877 2.806850 10.221500 31 C 11.661011 6.609103 13.463824 4.230265 11.360632 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433256 5.189380 6.035043 4.135253 35 H 6.311146 4.898833 5.690177 4.866033 6.504188 36 H 5.949923 5.809744 4.299431 6.363400 6.446796 37 H 6.865393 4.714487 5.933714 5.295838 7.529689 38 H 3.740335 5.586768 5.064185 5.680000 3.226884 39 H 4.612227 7.203449 3.373450 7.386032 4.188986 40 H 4.580897 8.529222 2.162871 10.014058 5.866169 41 H 5.566476 9.384010 2.144896 9.807551 5.255285 42 H 1.081392 6.871799 4.810559 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763711 8.848843 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476080 46 H 7.860294 4.051100 8.925170 2.148091 7.682232 47 H 10.907131 5.049339 13.172446 3.409734 11.037113 48 H 10.010303 5.899638 11.225780 3.410383 9.555903 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746236 5.232931 6.893497 6.470551 7.216640 34 H 6.978748 6.630211 8.243288 7.949884 8.682474 35 H 6.243821 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527506 5.375436 7.590392 6.621020 7.638764 38 H 6.927909 5.493322 7.831220 6.589766 7.690648 39 H 8.742517 7.056203 9.650283 8.145990 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507455 12.113427 10.597358 11.862705 42 H 9.275033 8.864434 10.475329 10.112717 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761781 10.700651 9.684688 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560994 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652960 3.455203 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013253 5.809567 6.567533 6.204944 5.485711 42 H 12.184126 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157157 4.584695 5.188156 5.963968 44 H 11.679565 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822408 6.886262 6.743325 46 H 4.593948 5.574521 4.861666 6.218389 3.671027 47 H 2.674326 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048687 7.041219 8.551432 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116940 4.647604 2.381579 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269998 4.180370 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557409 6.651521 45 H 8.034284 6.818254 7.356715 9.205900 11.167298 46 H 5.409358 4.673334 4.710944 6.088202 9.580725 47 H 9.744485 8.545447 8.813020 10.686977 13.296084 48 H 7.740087 6.971235 6.776925 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572420 9.170739 2.215658 10.156767 0.000000 46 H 8.519710 8.394409 4.799358 8.135874 4.297713 47 H 13.148644 11.230418 4.669997 11.550431 2.454574 48 H 10.575237 10.625100 6.335721 9.833296 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594234 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 3101.9882886874 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3328 2934. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1627 1463. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 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 -0.000000376 -0.000004186 -0.000002038 2 9 -0.000000228 -0.000003058 -0.000002083 3 9 0.000000307 0.000002015 -0.000002565 4 8 0.000000157 0.000001871 0.000000691 5 7 -0.000000327 -0.000001560 0.000003040 6 7 0.000000017 -0.000000259 -0.000001167 7 7 -0.000000107 0.000000200 0.000004406 8 7 -0.000000368 -0.000001670 0.000005101 9 7 0.000000230 0.000003329 0.000002591 10 6 0.000000008 0.000000053 -0.000000317 11 6 0.000000039 -0.000000484 -0.000002388 12 6 -0.000000264 -0.000001886 0.000001295 13 6 0.000000087 0.000000590 -0.000000957 14 6 0.000000287 0.000001495 -0.000003872 15 6 -0.000000010 -0.000001407 -0.000001911 16 6 -0.000000028 -0.000000976 -0.000001805 17 6 0.000000293 0.000002661 -0.000000643 18 6 -0.000000178 -0.000001537 -0.000000879 19 6 0.000000017 -0.000000561 -0.000002363 20 6 0.000000373 0.000003182 -0.000001187 21 6 -0.000000362 -0.000002650 0.000003504 22 6 -0.000000283 -0.000003746 -0.000001165 23 6 0.000000235 0.000001552 -0.000002038 24 6 -0.000000073 -0.000000530 -0.000000105 25 6 -0.000000201 0.000000066 0.000005546 26 6 -0.000000134 -0.000001765 0.000000361 27 6 0.000000194 0.000001744 0.000000154 28 6 -0.000000081 -0.000000774 0.000000900 29 6 0.000000339 0.000002746 0.000000948 30 6 0.000000106 0.000001482 0.000001287 31 6 0.000000065 0.000002456 0.000002059 32 1 -0.000000062 -0.000001762 -0.000003273 33 1 -0.000000262 -0.000002004 0.000001990 34 1 -0.000000360 -0.000003431 0.000000492 35 1 0.000000395 0.000002783 -0.000003030 36 1 0.000000375 0.000002134 -0.000004293 37 1 0.000000313 0.000001077 -0.000005373 38 1 0.000000114 0.000001942 0.000002203 39 1 0.000000390 0.000003909 0.000000007 40 1 -0.000000072 -0.000001821 -0.000003026 41 1 0.000000519 0.000004810 -0.000000961 42 1 -0.000000513 -0.000004072 0.000002605 43 1 -0.000000475 -0.000005069 -0.000001032 44 1 -0.000000131 0.000001237 0.000006830 45 1 -0.000000371 -0.000003533 0.000000135 46 1 0.000000261 0.000002697 -0.000000130 47 1 -0.000000255 -0.000001777 0.000001347 48 1 0.000000400 0.000004485 0.000001111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006830 RMS 0.000002061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000016 Search for a local minimum. Step number 118 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 19 20 21 118 Trust test= 0.00D+00 RLast= 1.04D-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 -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 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 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00134 0.00249 0.00295 0.00425 0.00547 Eigenvalues --- 0.00724 0.00998 0.01356 0.01428 0.01515 Eigenvalues --- 0.01572 0.01806 0.01918 0.02031 0.02042 Eigenvalues --- 0.02106 0.02118 0.02129 0.02155 0.02171 Eigenvalues --- 0.02174 0.02193 0.02208 0.02213 0.02228 Eigenvalues --- 0.02237 0.02257 0.02262 0.02271 0.02430 Eigenvalues --- 0.02465 0.02489 0.02839 0.03854 0.04038 Eigenvalues --- 0.04916 0.04999 0.05171 0.05491 0.05628 Eigenvalues --- 0.05675 0.05851 0.06563 0.06818 0.07077 Eigenvalues --- 0.07986 0.08125 0.08595 0.09284 0.12614 Eigenvalues --- 0.14352 0.14574 0.15508 0.15977 0.16000 Eigenvalues --- 0.16003 0.16008 0.16015 0.16029 0.16044 Eigenvalues --- 0.16063 0.16104 0.16215 0.16400 0.17350 Eigenvalues --- 0.17763 0.18724 0.19548 0.20316 0.21884 Eigenvalues --- 0.22464 0.22757 0.23278 0.23800 0.23958 Eigenvalues --- 0.24291 0.24394 0.24864 0.24973 0.24996 Eigenvalues --- 0.25112 0.25781 0.26034 0.26705 0.27070 Eigenvalues --- 0.27787 0.29210 0.29543 0.30479 0.32013 Eigenvalues --- 0.32698 0.33155 0.33812 0.34294 0.34473 Eigenvalues --- 0.34522 0.34526 0.34589 0.35048 0.35311 Eigenvalues --- 0.35378 0.35403 0.35432 0.35546 0.35621 Eigenvalues --- 0.35662 0.35916 0.35992 0.36289 0.36790 Eigenvalues --- 0.37354 0.41760 0.41875 0.42280 0.42692 Eigenvalues --- 0.43258 0.44581 0.44943 0.45627 0.46589 Eigenvalues --- 0.46717 0.46836 0.47147 0.47447 0.47696 Eigenvalues --- 0.48126 0.48687 0.49014 0.50971 0.51528 Eigenvalues --- 0.52576 0.53156 0.55117 0.55333 0.60344 Eigenvalues --- 0.62719 0.63608 1.22282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.70149558D-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= 1.33959065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000115 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 -0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 -0.00000 -0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 -0.00000 0.00000 -0.00000 -0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 -0.00000 0.00000 -0.00000 -0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 -0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 0.00000 0.00000 0.00000 0.00000 2.04991 R32 2.60158 0.00000 0.00000 0.00000 0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 -0.00000 0.00000 -0.00000 -0.00000 2.62175 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62031 0.00000 0.00000 0.00000 0.00000 2.62031 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 -0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 -0.00000 0.00000 -0.00000 -0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 -0.00000 0.00000 -0.00000 -0.00000 2.68987 A1 1.55788 0.00000 0.00000 0.00000 0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 0.00000 0.00000 1.92981 A19 1.90649 -0.00000 0.00000 -0.00000 -0.00000 1.90649 A20 1.87858 -0.00000 0.00000 -0.00000 -0.00000 1.87858 A21 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89786 -0.00000 0.00000 -0.00000 -0.00000 1.89786 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 0.00000 0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 0.00000 0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 -0.00000 0.00000 -0.00000 -0.00000 1.88999 A36 1.98689 -0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 -0.00000 0.00000 0.00000 0.00000 2.16040 A42 2.13354 -0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 0.00000 0.00000 0.00000 0.00000 2.05717 A44 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 0.00000 0.00000 0.00000 0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 -0.00000 0.00000 -0.00000 -0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 -0.00000 0.00000 -0.00000 -0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A59 2.25097 0.00000 0.00000 0.00000 0.00000 2.25097 A60 2.06812 -0.00000 0.00000 -0.00000 -0.00000 2.06812 A61 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A62 2.13103 0.00000 0.00000 0.00000 0.00000 2.13103 A63 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A64 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A65 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 A66 2.01553 -0.00000 0.00000 0.00000 0.00000 2.01553 A67 2.11544 0.00000 0.00000 -0.00000 -0.00000 2.11544 A68 2.15217 0.00000 0.00000 0.00000 0.00000 2.15217 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09756 0.00000 0.00000 -0.00000 -0.00000 2.09756 A71 2.07401 0.00000 0.00000 0.00000 0.00000 2.07401 A72 2.11121 -0.00000 0.00000 -0.00000 -0.00000 2.11121 A73 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 A74 2.09861 0.00000 0.00000 0.00000 0.00000 2.09861 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A76 2.10001 -0.00000 0.00000 -0.00000 -0.00000 2.10001 A77 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A78 2.09279 0.00000 0.00000 0.00000 0.00000 2.09279 A79 2.10067 -0.00000 0.00000 -0.00000 -0.00000 2.10067 A80 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A81 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A82 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A83 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A84 3.14210 0.00000 0.00000 -0.00000 -0.00000 3.14210 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00799 -0.00000 0.00000 -0.00000 -0.00000 0.00799 D2 -3.12936 -0.00000 0.00000 0.00000 0.00000 -3.12936 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13643 0.00000 0.00000 0.00000 0.00000 -3.13643 D5 -2.87903 0.00000 0.00000 0.00000 0.00000 -2.87903 D6 -0.80396 0.00000 0.00000 0.00000 0.00000 -0.80396 D7 1.31909 -0.00000 0.00000 0.00000 0.00000 1.31909 D8 3.00415 -0.00000 0.00000 -0.00000 -0.00000 3.00415 D9 0.01596 -0.00000 0.00000 -0.00000 -0.00000 0.01596 D10 -1.03730 -0.00000 0.00000 -0.00000 -0.00000 -1.03730 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0.00000 1.25090 D48 -3.05468 0.00000 0.00000 -0.00000 -0.00000 -3.05469 D49 0.07600 0.00000 0.00000 -0.00000 -0.00000 0.07600 D50 1.17417 -0.00000 0.00000 -0.00000 -0.00000 1.17417 D51 -1.97833 -0.00000 0.00000 -0.00000 -0.00000 -1.97833 D52 -0.94943 -0.00000 0.00000 -0.00000 -0.00000 -0.94943 D53 2.18125 -0.00000 0.00000 -0.00000 -0.00000 2.18125 D54 1.11721 0.00000 0.00000 0.00000 0.00000 1.11721 D55 -0.98144 0.00000 0.00000 0.00000 0.00000 -0.98144 D56 -3.07450 0.00000 0.00000 0.00000 0.00000 -3.07450 D57 -1.06793 -0.00000 0.00000 -0.00000 -0.00000 -1.06793 D58 3.11661 -0.00000 0.00000 -0.00000 -0.00000 3.11661 D59 1.02355 -0.00000 0.00000 -0.00000 -0.00000 1.02355 D60 -3.13215 -0.00000 0.00000 -0.00000 -0.00000 -3.13215 D61 1.05239 -0.00000 0.00000 -0.00000 -0.00000 1.05239 D62 -1.04067 -0.00000 0.00000 -0.00000 -0.00000 -1.04067 D63 1.78049 -0.00000 0.00000 -0.00000 -0.00000 1.78049 D64 -1.35635 -0.00000 0.00000 0.00000 0.00000 -1.35635 D65 -2.32870 -0.00000 0.00000 -0.00000 -0.00000 -2.32870 D66 0.81764 0.00000 0.00000 0.00000 0.00000 0.81764 D67 -0.24753 -0.00000 0.00000 -0.00000 -0.00000 -0.24753 D68 2.89881 0.00000 0.00000 0.00000 0.00000 2.89881 D69 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 -0.00015 D70 3.12811 0.00000 0.00000 -0.00000 -0.00000 3.12811 D71 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D72 -0.00307 -0.00000 0.00000 0.00000 0.00000 -0.00307 D73 -3.13077 0.00000 0.00000 0.00000 0.00000 -3.13077 D74 0.01683 0.00000 0.00000 0.00000 0.00000 0.01683 D75 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D76 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D77 3.13217 0.00000 0.00000 -0.00000 -0.00000 3.13217 D78 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D79 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D80 -3.13571 -0.00000 0.00000 -0.00000 -0.00000 -3.13571 D81 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D82 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D83 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D84 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D85 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D86 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D87 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D88 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13589 0.00000 0.00000 -0.00000 -0.00000 3.13589 D90 -0.00609 0.00000 0.00000 -0.00000 -0.00000 -0.00609 D91 -0.01012 -0.00000 0.00000 -0.00000 -0.00000 -0.01012 D92 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D93 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D94 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 -0.00000 -0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-1.352929D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7558 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7105 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3571 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3441 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4121 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4488 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3457 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3013 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3779 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3279 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3253 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3556 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1695 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5249 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5014 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0959 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0938 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3951 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4639 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4046 -DE/DX = 0.0 ! ! R41 R(24,27) 1.404 -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) 1.4036 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4234 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2599 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8288 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8132 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5552 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9106 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7734 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.997 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2956 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8313 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7827 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7543 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1584 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7346 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5085 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0517 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.175 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.977 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5702 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2339 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6348 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.726 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8558 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4746 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7391 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1362 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8421 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6368 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0687 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2917 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.373 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7241 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4168 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.568 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.3979 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2887 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8406 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9781 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1809 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0287 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1855 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7816 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.243 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8669 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8892 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.658 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2864 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0551 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1944 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0572 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7483 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3901 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5895 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0204 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6561 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.4035 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9376 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4659 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.559 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9711 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4946 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4064 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0989 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5425 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8658 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5917 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.4816 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.2059 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3105 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9868 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1812 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.832 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9634 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7951 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2416 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8992 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3217 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7791 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9078 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3596 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7326 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.651 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1531 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1959 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0291 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0325 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4575 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.2993 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3721 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.704 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.9564 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.0635 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.5784 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1252 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9146 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4327 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.052 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7818 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7475 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.7677 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.038 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3031 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2711 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3498 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2244 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4026 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3423 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1073 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8819 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2669 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2393 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0487 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5579 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4762 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9708 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.4148 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.8787 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.9286 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.4098 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.1163 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.0765 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.7071 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.9994 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.8066 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.4277 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.1272 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.5369 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.7871 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.658 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.7517 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.364 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9189 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.6714 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0206 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.3546 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.275 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.3498 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.3986 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.9766 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0112 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2326 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1557 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.1877 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5685 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6453 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4588 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2974 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.6258 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.0146 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.7133 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4249 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8472 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.1824 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.0896 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0084 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2273 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4114 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1757 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3801 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9645 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.033 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6224 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.46 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4144 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2112 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6631 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0624 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9304 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.711 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.2818 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2385 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.4985 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5183 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2584 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.6734 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.3489 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.5799 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.3977 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9777 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.1045 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1489 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7689 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8915 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0256 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1156 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9674 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.889 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.1371 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.089 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.8849 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.873 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1291 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.1053 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8926 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0102 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9855 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.964 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0403 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0427 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.951 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9552 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.051 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0541 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9425 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9502 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0532 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.038 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9587 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9683 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0351 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761176 -1.457132 2.590299 2 9 0 -3.561218 -1.044535 1.720198 3 9 0 -6.948469 -0.992500 -1.519586 4 8 0 -0.807965 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029990 2.790302 -0.216732 8 7 0 -3.936928 3.410367 0.845889 9 7 0 8.793499 0.589427 -1.734732 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398354 2.372217 1.469226 22 6 0 2.417463 -1.094122 2.365326 23 6 0 -5.661036 -0.795931 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173474 26 6 0 5.138160 -0.428331 1.262852 27 6 0 4.130930 -0.412517 -0.931876 28 6 0 6.369391 -0.129020 0.707638 29 6 0 5.357838 -0.113191 -1.499510 30 6 0 6.490291 0.031071 -0.682842 31 6 0 7.754767 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733875 36 1 0 -1.751781 -2.572784 -1.400850 37 1 0 -0.343380 -3.382356 -0.695411 38 1 0 -1.066911 1.333380 -1.264873 39 1 0 -2.718393 0.168886 -2.525223 40 1 0 -5.976046 -1.367665 0.874755 41 1 0 -5.107011 -0.188739 -3.168408 42 1 0 -3.781569 1.871230 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188794 4.403062 -0.906443 45 1 0 5.064398 -0.547705 2.339266 46 1 0 3.252312 -0.524463 -1.557673 47 1 0 7.243063 -0.017192 1.340813 48 1 0 5.449592 0.010667 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719533 3.123797 4.943792 7 N 5.806094 4.560957 6.340225 2.860175 1.361090 8 N 6.986251 4.555406 5.835245 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763888 3.429826 5.732158 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774633 25 C 6.932059 5.056356 6.174714 4.065196 2.089829 26 C 4.688126 8.733157 12.415589 6.487233 7.791363 27 C 4.985196 8.161010 11.110125 5.011766 7.058597 28 C 6.063033 10.023993 13.530393 7.444159 8.884436 29 C 6.297778 9.528036 12.337697 6.194306 8.246856 30 C 6.763945 10.390590 13.503634 7.325429 9.096810 31 C 8.182725 11.783209 14.765583 8.563174 10.367122 32 H 2.792925 2.385758 6.101407 3.303152 4.044567 33 H 3.170874 3.894379 7.418071 2.544188 2.078363 34 H 3.159273 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901495 2.519171 5.198592 36 H 4.846535 3.917978 5.432952 3.122846 5.125808 37 H 3.965151 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952789 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636792 2.990634 5.760682 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884881 6.059229 6.604786 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919263 7.888374 46 H 4.927606 7.578859 10.211584 4.179187 6.524343 47 H 6.756441 10.859643 14.509745 8.451435 9.721349 48 H 7.127399 10.037103 12.483144 6.418971 8.668493 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148816 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680330 3.328749 4.134560 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138375 4.253063 12.993421 2.566595 17 C 5.484094 3.631048 4.467598 12.256570 2.548475 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024722 4.696083 14.280176 3.858789 20 C 6.819273 4.603295 4.892104 13.600014 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444813 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452589 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340843 4.068920 26 C 3.742588 7.995695 9.862387 4.835582 6.806982 27 C 2.837170 6.980431 9.103033 4.836116 5.720667 28 C 4.878959 8.940163 10.898009 3.515343 7.934956 29 C 4.221679 8.040882 10.213179 3.514651 7.021094 30 C 5.078939 8.968044 11.067229 2.592875 8.036574 31 C 6.469144 10.141214 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110526 2.718628 4.223437 9.653358 2.161684 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499294 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837747 10.016876 3.494605 38 H 3.847876 2.036847 4.123856 9.899592 1.933668 39 H 5.242335 3.560176 4.832848 11.546661 2.715847 40 H 7.614630 5.835357 5.195038 15.125445 4.720079 41 H 7.550461 5.201456 5.516995 13.995897 4.713406 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601794 4.909997 45 H 4.100889 8.246561 9.945873 5.638858 7.038922 46 H 2.460554 6.378754 8.540794 5.654808 5.005807 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320130 10.552559 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042650 7.130992 5.283539 4.131420 28 C 7.355512 7.864163 9.434607 7.671556 5.972226 29 C 6.590226 7.322478 8.409751 6.556355 5.515669 30 C 7.549008 8.152076 9.487564 7.655857 6.312835 31 C 8.920468 9.489956 10.793054 8.952051 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941145 2.866207 3.708798 6.203543 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752559 8.532903 6.953678 4.842991 46 H 4.581351 5.543491 6.331371 4.472239 3.732725 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060264 7.833652 8.699382 6.854884 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401358 4.127916 6.923522 4.113617 4.742118 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147580 25 C 4.566206 4.128954 7.413987 5.155741 4.760373 26 C 9.123563 9.107737 2.503404 10.489831 10.477926 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802422 3.759234 10.792268 10.148687 30 C 10.524077 9.993137 4.270643 11.837827 11.359535 31 C 11.873219 11.218163 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966040 5.334028 4.133216 3.812907 37 H 4.556414 4.597007 4.285215 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307300 4.621233 7.160112 3.950651 5.121865 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447492 4.658551 8.147610 5.912386 5.173678 45 H 9.206791 9.460039 2.733648 10.582459 10.810951 46 H 7.468713 6.705639 2.674490 8.703320 8.042701 47 H 11.247788 11.132233 4.647639 12.615165 12.512765 48 H 9.894482 8.925785 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240857 0.000000 26 C 8.986530 3.010135 11.079747 1.404559 9.261216 27 C 8.379149 3.777843 9.802796 1.404032 8.284847 28 C 10.111629 4.392845 12.196990 2.426376 10.191835 29 C 9.574003 4.954290 11.044420 2.426678 9.309573 30 C 10.387380 5.210117 12.189877 2.806850 10.221500 31 C 11.661011 6.609103 13.463824 4.230265 11.360632 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433256 5.189380 6.035043 4.135253 35 H 6.311146 4.898833 5.690177 4.866033 6.504188 36 H 5.949923 5.809744 4.299431 6.363400 6.446796 37 H 6.865393 4.714487 5.933714 5.295838 7.529689 38 H 3.740335 5.586768 5.064185 5.680000 3.226884 39 H 4.612227 7.203449 3.373450 7.386032 4.188986 40 H 4.580897 8.529222 2.162871 10.014058 5.866169 41 H 5.566476 9.384010 2.144896 9.807551 5.255285 42 H 1.081392 6.871799 4.810559 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763711 8.848843 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476080 46 H 7.860294 4.051100 8.925170 2.148091 7.682232 47 H 10.907131 5.049339 13.172446 3.409734 11.037113 48 H 10.010303 5.899638 11.225780 3.410383 9.555903 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746236 5.232931 6.893497 6.470551 7.216640 34 H 6.978748 6.630211 8.243288 7.949884 8.682474 35 H 6.243821 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527506 5.375436 7.590392 6.621020 7.638764 38 H 6.927909 5.493322 7.831220 6.589766 7.690648 39 H 8.742517 7.056203 9.650283 8.145990 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507455 12.113427 10.597358 11.862705 42 H 9.275033 8.864434 10.475329 10.112717 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761781 10.700651 9.684688 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560994 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652960 3.455203 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013253 5.809567 6.567533 6.204944 5.485711 42 H 12.184126 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157157 4.584695 5.188156 5.963968 44 H 11.679565 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822408 6.886262 6.743325 46 H 4.593948 5.574521 4.861666 6.218389 3.671027 47 H 2.674326 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048687 7.041219 8.551432 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116940 4.647604 2.381579 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269998 4.180370 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557409 6.651521 45 H 8.034284 6.818254 7.356715 9.205900 11.167298 46 H 5.409358 4.673334 4.710944 6.088202 9.580725 47 H 9.744485 8.545447 8.813020 10.686977 13.296084 48 H 7.740087 6.971235 6.776925 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572420 9.170739 2.215658 10.156767 0.000000 46 H 8.519710 8.394409 4.799358 8.135874 4.297713 47 H 13.148644 11.230418 4.669997 11.550431 2.454574 48 H 10.575237 10.625100 6.335721 9.833296 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594234 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58397 -24.54697 -24.53758 -18.99378 -14.29196 Alpha occ. eigenvalues -- -14.23011 -14.20056 -14.19630 -14.19515 -10.16479 Alpha occ. eigenvalues -- -10.16160 -10.15283 -10.13830 -10.13758 -10.12273 Alpha occ. eigenvalues -- -10.12056 -10.11430 -10.11273 -10.11239 -10.10346 Alpha occ. eigenvalues -- -10.09947 -10.09674 -10.09225 -10.09147 -10.08634 Alpha occ. eigenvalues -- -10.08501 -10.08439 -10.08283 -10.08080 -10.07759 Alpha occ. eigenvalues -- -10.05940 -7.93803 -5.84941 -5.84535 -5.84150 Alpha occ. eigenvalues -- -1.21800 -1.21181 -1.05710 -1.01350 -0.94142 Alpha occ. eigenvalues -- -0.88514 -0.87211 -0.84575 -0.84318 -0.82169 Alpha occ. eigenvalues -- -0.79456 -0.77637 -0.76741 -0.74102 -0.73378 Alpha occ. eigenvalues -- -0.73288 -0.71214 -0.69673 -0.64156 -0.62771 Alpha occ. eigenvalues -- -0.60668 -0.60377 -0.60057 -0.59342 -0.57592 Alpha occ. eigenvalues -- -0.56611 -0.55510 -0.53069 -0.52614 -0.51149 Alpha occ. eigenvalues -- -0.51020 -0.50471 -0.48515 -0.48264 -0.46589 Alpha occ. eigenvalues -- -0.46274 -0.44814 -0.44323 -0.43909 -0.43224 Alpha occ. eigenvalues -- -0.42615 -0.42276 -0.41808 -0.41141 -0.40869 Alpha occ. eigenvalues -- -0.40401 -0.40147 -0.39979 -0.39595 -0.39099 Alpha occ. eigenvalues -- -0.38142 -0.37469 -0.37267 -0.36152 -0.35635 Alpha occ. eigenvalues -- -0.34638 -0.34275 -0.33949 -0.33402 -0.33294 Alpha occ. eigenvalues -- -0.33065 -0.32827 -0.32763 -0.32606 -0.31807 Alpha occ. eigenvalues -- -0.30707 -0.29986 -0.28177 -0.27891 -0.26340 Alpha occ. eigenvalues -- -0.26154 -0.26052 -0.25432 -0.25211 -0.24670 Alpha occ. eigenvalues -- -0.24304 -0.22924 -0.21193 Alpha virt. eigenvalues -- -0.08880 -0.05753 -0.04255 -0.04125 -0.03471 Alpha virt. eigenvalues -- -0.03084 -0.01018 0.00188 0.00584 0.01026 Alpha virt. eigenvalues -- 0.05866 0.06773 0.07641 0.08056 0.09002 Alpha virt. eigenvalues -- 0.10296 0.10782 0.10839 0.11516 0.11812 Alpha virt. eigenvalues -- 0.12662 0.12791 0.13530 0.13751 0.14565 Alpha virt. eigenvalues -- 0.14798 0.15077 0.15308 0.15631 0.16547 Alpha virt. eigenvalues -- 0.17034 0.17479 0.18073 0.18674 0.19308 Alpha virt. eigenvalues -- 0.19743 0.20063 0.20301 0.21011 0.22033 Alpha virt. eigenvalues -- 0.22833 0.23202 0.23949 0.24745 0.25300 Alpha virt. eigenvalues -- 0.27289 0.28549 0.28788 0.29452 0.30599 Alpha virt. eigenvalues -- 0.31604 0.31852 0.32337 0.33799 0.34869 Alpha virt. eigenvalues -- 0.36321 0.37238 0.37684 0.38410 0.39083 Alpha virt. eigenvalues -- 0.40525 0.41757 0.42942 0.43970 0.46701 Alpha virt. eigenvalues -- 0.47426 0.48600 0.49200 0.49767 0.50299 Alpha virt. eigenvalues -- 0.50461 0.50874 0.51100 0.51992 0.52672 Alpha virt. eigenvalues -- 0.52856 0.53485 0.54133 0.54402 0.55087 Alpha virt. eigenvalues -- 0.55288 0.55937 0.56695 0.57197 0.57232 Alpha virt. eigenvalues -- 0.57261 0.57680 0.57968 0.58480 0.58945 Alpha virt. eigenvalues -- 0.59505 0.59831 0.60613 0.60678 0.61703 Alpha virt. eigenvalues -- 0.62191 0.62990 0.63255 0.63897 0.64233 Alpha virt. eigenvalues -- 0.64295 0.64404 0.64827 0.65559 0.66300 Alpha virt. eigenvalues -- 0.67420 0.68589 0.69742 0.70516 0.71467 Alpha virt. eigenvalues -- 0.71565 0.71983 0.72740 0.73271 0.73678 Alpha virt. eigenvalues -- 0.75058 0.75666 0.76366 0.76772 0.76920 Alpha virt. eigenvalues -- 0.77014 0.77459 0.78739 0.78904 0.79448 Alpha virt. eigenvalues -- 0.80282 0.80514 0.80749 0.81100 0.81400 Alpha virt. eigenvalues -- 0.82062 0.82261 0.83078 0.83851 0.84520 Alpha virt. eigenvalues -- 0.84685 0.85120 0.85800 0.86105 0.86405 Alpha virt. eigenvalues -- 0.86635 0.87525 0.87991 0.88539 0.89047 Alpha virt. eigenvalues -- 0.90245 0.91761 0.91912 0.92946 0.93542 Alpha virt. eigenvalues -- 0.93830 0.95480 0.95631 0.95848 0.97610 Alpha virt. eigenvalues -- 0.98027 0.99356 0.99971 1.00658 1.01554 Alpha virt. eigenvalues -- 1.02604 1.03203 1.04688 1.06164 1.08077 Alpha virt. eigenvalues -- 1.08619 1.10389 1.10761 1.11947 1.12765 Alpha virt. eigenvalues -- 1.14001 1.14836 1.15625 1.16377 1.16900 Alpha virt. eigenvalues -- 1.17626 1.18306 1.19260 1.19995 1.20682 Alpha virt. eigenvalues -- 1.21098 1.22319 1.22989 1.23731 1.25317 Alpha virt. eigenvalues -- 1.26486 1.26927 1.28181 1.28868 1.30264 Alpha virt. eigenvalues -- 1.30566 1.31090 1.31439 1.32649 1.33144 Alpha virt. eigenvalues -- 1.33329 1.33942 1.34543 1.35259 1.35711 Alpha virt. eigenvalues -- 1.36206 1.36667 1.37246 1.38659 1.39772 Alpha virt. eigenvalues -- 1.40754 1.41306 1.41673 1.43162 1.44233 Alpha virt. eigenvalues -- 1.44889 1.46080 1.47537 1.48115 1.48588 Alpha virt. eigenvalues -- 1.49784 1.51108 1.51921 1.52993 1.54036 Alpha virt. eigenvalues -- 1.57376 1.58025 1.59376 1.60248 1.61787 Alpha virt. eigenvalues -- 1.62976 1.63810 1.65107 1.67772 1.69219 Alpha virt. eigenvalues -- 1.70659 1.72093 1.72730 1.73388 1.74369 Alpha virt. eigenvalues -- 1.74655 1.75073 1.75565 1.76864 1.78308 Alpha virt. eigenvalues -- 1.78618 1.78749 1.79081 1.79752 1.80881 Alpha virt. eigenvalues -- 1.80986 1.81407 1.83039 1.84013 1.84460 Alpha virt. eigenvalues -- 1.85472 1.86004 1.86314 1.87483 1.88433 Alpha virt. eigenvalues -- 1.89624 1.90086 1.90653 1.91278 1.91838 Alpha virt. eigenvalues -- 1.91907 1.92148 1.92741 1.93208 1.94747 Alpha virt. eigenvalues -- 1.95144 1.96284 1.96935 1.97103 1.97856 Alpha virt. eigenvalues -- 1.98956 1.99629 2.01569 2.02378 2.03234 Alpha virt. eigenvalues -- 2.04222 2.04375 2.04977 2.05228 2.06625 Alpha virt. eigenvalues -- 2.07876 2.08173 2.08846 2.09585 2.10445 Alpha virt. eigenvalues -- 2.11185 2.11442 2.13322 2.13893 2.14571 Alpha virt. eigenvalues -- 2.17780 2.18855 2.20442 2.21184 2.22434 Alpha virt. eigenvalues -- 2.23797 2.24243 2.24553 2.25947 2.26331 Alpha virt. eigenvalues -- 2.26703 2.27200 2.27964 2.28970 2.30282 Alpha virt. eigenvalues -- 2.30586 2.30964 2.31727 2.32836 2.33266 Alpha virt. eigenvalues -- 2.35118 2.35723 2.36646 2.37795 2.38624 Alpha virt. eigenvalues -- 2.39707 2.40331 2.41355 2.41716 2.42274 Alpha virt. eigenvalues -- 2.43072 2.45310 2.46615 2.47187 2.48388 Alpha virt. eigenvalues -- 2.48913 2.49370 2.49534 2.50462 2.51170 Alpha virt. eigenvalues -- 2.52131 2.53917 2.55024 2.55869 2.57489 Alpha virt. eigenvalues -- 2.57941 2.58204 2.59562 2.60145 2.60238 Alpha virt. eigenvalues -- 2.61076 2.61764 2.62061 2.62484 2.63013 Alpha virt. eigenvalues -- 2.63733 2.66005 2.66468 2.67639 2.67959 Alpha virt. eigenvalues -- 2.70094 2.70766 2.71134 2.71953 2.73047 Alpha virt. eigenvalues -- 2.74538 2.75932 2.77929 2.78425 2.79158 Alpha virt. eigenvalues -- 2.81005 2.82055 2.82215 2.83069 2.85073 Alpha virt. eigenvalues -- 2.85931 2.86259 2.87197 2.89762 2.92866 Alpha virt. eigenvalues -- 2.93407 2.95508 2.96151 2.97143 2.98030 Alpha virt. eigenvalues -- 3.00948 3.01831 3.05592 3.08475 3.09808 Alpha virt. eigenvalues -- 3.10821 3.11528 3.13252 3.15243 3.16872 Alpha virt. eigenvalues -- 3.17981 3.22945 3.23358 3.25049 3.25383 Alpha virt. eigenvalues -- 3.30872 3.31248 3.32310 3.35923 3.37038 Alpha virt. eigenvalues -- 3.41184 3.42266 3.44362 3.46862 3.47641 Alpha virt. eigenvalues -- 3.50800 3.51171 3.51785 3.52903 3.54901 Alpha virt. eigenvalues -- 3.57689 3.59203 3.62535 3.80702 3.86340 Alpha virt. eigenvalues -- 3.89860 4.03599 4.11654 4.14338 4.16182 Alpha virt. eigenvalues -- 4.17130 4.17720 4.21868 4.22938 4.23241 Alpha virt. eigenvalues -- 4.25073 4.27015 4.31277 4.36360 4.40970 Alpha virt. eigenvalues -- 4.44001 4.44917 4.49670 4.51324 4.52260 Alpha virt. eigenvalues -- 4.52692 4.56971 4.60480 4.68677 4.72920 Alpha virt. eigenvalues -- 4.72975 4.84713 4.95765 5.00341 5.34904 Alpha virt. eigenvalues -- 5.75529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.389238 -0.000070 -0.000000 0.000080 0.000089 -0.080753 2 F -0.000070 9.159835 -0.000001 0.000015 -0.001164 -0.000000 3 F -0.000000 -0.000001 9.138707 0.000000 -0.000000 -0.000000 4 O 0.000080 0.000015 0.000000 8.275946 -0.003645 0.002190 5 N 0.000089 -0.001164 -0.000000 -0.003645 6.764223 0.000004 6 N -0.080753 -0.000000 -0.000000 0.002190 0.000004 6.928684 7 N -0.000002 -0.000005 0.000000 -0.011835 0.253904 0.000001 8 N 0.000000 0.000015 -0.000000 -0.000011 -0.082440 0.000000 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.003178 -0.000352 0.000000 0.209028 -0.040601 -0.002750 11 C -0.064453 -0.004872 -0.000000 -0.065515 0.003438 -0.061406 12 C 0.002905 -0.000231 -0.000000 -0.045164 0.230474 -0.001719 13 C -0.000265 -0.053444 0.000066 -0.052686 -0.011956 -0.000025 14 C 0.004091 0.000078 -0.000000 -0.001752 -0.000082 -0.004608 15 C 0.271817 -0.000003 0.000000 -0.000192 0.000403 0.435435 16 C -0.000032 0.242049 0.002945 0.002585 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-0.000055 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000223 0.363898 0.004057 -0.000052 20 C 0.000002 -0.000060 -0.024847 0.003945 0.373151 0.000007 21 C 0.000000 0.000851 -0.000004 -0.000002 -0.000000 0.391174 22 C -0.000033 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001970 -0.025394 -0.033167 0.000002 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000268 0.000025 -0.000000 0.000001 0.005771 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 -0.004501 -0.000184 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000001 0.000163 -0.000017 -0.000000 -0.000000 -0.000074 34 H -0.000008 0.000125 -0.000031 -0.000002 -0.000000 0.000590 35 H -0.027518 -0.000157 0.000035 -0.000000 -0.000000 0.000000 36 H -0.026733 -0.000041 -0.000054 -0.000001 -0.000003 -0.000000 37 H 0.554531 0.000003 0.000006 0.000000 0.000000 0.000000 38 H 0.000003 0.344968 -0.001008 0.000000 0.000002 -0.000016 39 H 0.000006 -0.001008 0.518727 0.000013 -0.003806 0.000000 40 H 0.000000 0.000000 0.000013 0.485743 -0.000117 0.000015 41 H 0.000000 0.000002 -0.003806 -0.000117 0.504719 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000015 -0.000000 0.458260 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000002 -0.000003 -0.000000 -0.000000 -0.000090 45 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030050 -0.000000 -0.000019 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 0.000072 -0.000000 -0.000000 5 N 0.000000 0.004572 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003617 0.000000 -0.000010 0.014678 0.000001 -0.000004 7 N 0.000000 -0.045550 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038445 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000719 0.000715 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000042 0.000000 0.000000 12 C 0.000001 -0.000130 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000019 -0.000000 -0.000000 15 C 0.002808 -0.000000 -0.000001 -0.000327 -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 -0.006930 0.000000 -0.008348 -0.008679 -0.000145 -0.000129 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 0.006121 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364977 -0.000000 0.003757 0.000556 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004245 0.000000 -0.034126 -0.037240 0.001447 0.001573 25 C 0.000000 0.404353 0.000000 -0.000000 0.000000 0.000000 26 C 0.001642 -0.000000 0.371897 0.003720 -0.024644 0.000438 27 C -0.000189 -0.000000 0.003909 0.375653 0.000513 -0.024841 28 C 0.000082 -0.000000 -0.028224 0.000479 0.375945 0.003305 29 C 0.000001 -0.000000 0.000547 -0.031735 0.003200 0.376542 30 C -0.000001 0.000000 0.002455 0.002577 -0.036426 -0.037107 31 C 0.000000 0.000000 -0.000172 -0.000153 -0.003437 -0.003628 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000168 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000090 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.460098 -0.000000 0.000434 -0.000006 0.000001 0.000000 44 H -0.000000 0.486053 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000434 -0.000000 0.534867 -0.000145 -0.003816 0.000017 46 H -0.000006 -0.000000 -0.000145 0.514576 0.000016 -0.003666 47 H 0.000001 -0.000000 -0.003816 0.000016 0.503107 -0.000138 48 H 0.000000 0.000000 0.000017 -0.003666 -0.000138 0.504358 Mulliken charges: 1 1 S 0.293155 2 F -0.332893 3 F -0.329740 4 O -0.617590 5 N -0.264435 6 N -0.485477 7 N -0.338506 8 N -0.520036 9 N -0.533032 10 C 0.293670 11 C -0.123262 12 C -0.108816 13 C -0.022216 14 C -0.378862 15 C 0.062006 16 C 0.383187 17 C -0.155991 18 C 0.289428 19 C -0.283955 20 C -0.219139 21 C 0.251420 22 C -0.408092 23 C 0.423657 24 C 0.067319 25 C 0.206162 26 C -0.164277 27 C -0.155419 28 C -0.139012 29 C -0.133178 30 C 0.056148 31 C 0.271218 32 H 0.143948 33 H 0.182105 34 H 0.170033 35 H 0.154480 36 H 0.133109 37 H 0.143517 38 H 0.358917 39 H 0.163421 40 H 0.197736 41 H 0.179237 42 H 0.206572 43 H 0.207800 44 H 0.183094 45 H 0.156979 46 H 0.169389 47 H 0.183657 48 H 0.182563 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293155 2 F -0.332893 3 F -0.329740 4 O -0.258673 5 N -0.264435 6 N -0.485477 7 N -0.338506 8 N -0.520036 9 N -0.533032 10 C 0.293670 11 C 0.020686 12 C 0.243322 13 C -0.022216 14 C 0.052243 15 C 0.062006 16 C 0.383187 17 C 0.007430 18 C 0.289428 19 C -0.086219 20 C -0.039901 21 C 0.457992 22 C -0.200292 23 C 0.423657 24 C 0.067319 25 C 0.389256 26 C -0.007298 27 C 0.013970 28 C 0.044645 29 C 0.049385 30 C 0.056148 31 C 0.271218 Electronic spatial extent (au): = 17569.0813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4731 Y= -2.9255 Z= 5.2628 Tot= 8.1370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -258.5553 YY= -188.2678 ZZ= -166.2926 XY= -0.0052 XZ= 27.7700 YZ= -4.8441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1834 YY= 16.1041 ZZ= 38.0793 XY= -0.0052 XZ= 27.7700 YZ= -4.8441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -677.1978 YYY= 23.7639 ZZZ= -36.4780 XYY= 10.3911 XXY= -108.7779 XXZ= 235.2326 XZZ= -28.2784 YZZ= 14.8596 YYZ= -38.0864 XYZ= 32.0240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27016.9434 YYYY= -2551.7628 ZZZZ= -1999.9887 XXXY= -53.5534 XXXZ= 1953.8882 YYYX= 539.3076 YYYZ= -37.4867 ZZZX= 117.9243 ZZZY= 55.1121 XXYY= -3835.6265 XXZZ= -3530.3539 YYZZ= -785.4295 XXYZ= 20.1806 YYXZ= 74.7403 ZZXY= 52.6483 N-N= 3.101988288687D+03 E-N=-1.040628226408D+04 KE= 1.783672403308D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\13-Jun-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,0.761176433 6,-1.4571320445,2.5902989625\F,-3.561217695,-1.0445345654,1.7201982048 \F,-6.9484693399,-0.9924995971,-1.5195855654\O,-0.8079654945,0.3969758 967,-1.1961438328\N,-2.2554972038,1.9968778428,0.8659454747\N,1.600499 3547,-1.0237192818,0.1963456833\N,-2.0299900326,2.7903019833,-0.216731 6867\N,-3.9369281665,3.4103667365,0.8458886349\N,8.7934987908,0.589426 6928,-1.734732325\C,-1.5236464448,-0.1462025801,-0.1067275072\C,-0.842 4123735,-1.5015724075,0.2498848029\C,-1.4268385089,0.8294949526,1.0885 773862\C,-2.9859929097,-0.3869176934,-0.484876421\C,-0.7598595589,-2.4 11120368,-0.9712231335\C,0.5170019202,-1.309899392,0.8577771966\C,-3.9 392666631,-0.8228758673,0.4357697718\C,-3.4397418155,-0.1646424694,-1. 7868944654\C,2.6897290962,-0.8954944017,1.0305176649\C,-5.2719887264,- 1.0335445298,0.1230758879\C,-4.7665955133,-0.3634609612,-2.1545374365\ C,-3.3983535422,2.3722171016,1.469225951\C,2.4174630982,-1.0941215243, 2.3653264705\C,-5.6610356635,-0.7959307622,-1.1872585933\C,3.997932126 5,-0.5765181502,0.4561876329\C,-3.0676968483,3.6177801176,-0.173474036 6\C,5.1381595825,-0.4283312234,1.2628523148\C,4.1309297742,-0.41251680 22,-0.9318760527\C,6.3693913049,-0.129019801,0.7076379395\C,5.35783759 08,-0.1131909955,-1.499509644\C,6.4902911454,0.0310710333,-0.682841558 5\C,7.7547667401,0.3378770371,-1.2599760116\H,-1.4814276369,-1.9704280 506,1.0067318013\H,-0.3867178965,1.1498512734,1.1973099126\H,-1.753141 677,0.3694369197,2.0220952713\H,-0.1193150089,-1.9658251153,-1.7338754 754\H,-1.7517807234,-2.5727844483,-1.4008499537\H,-0.3433804517,-3.382 3559379,-0.695410994\H,-1.0669110973,1.3333795041,-1.2648728771\H,-2.7 183929505,0.1688863454,-2.5252233557\H,-5.9760464293,-1.3676651061,0.8 74754579\H,-5.1070110249,-0.1887393644,-3.168408374\H,-3.7815686193,1. 8712303722,2.3476153493\H,3.0915394469,-1.0576812912,3.209261801\H,-3. 1887940945,4.4030624231,-0.9064425064\H,5.0643984232,-0.5477049306,2.3 392659205\H,3.2523118046,-0.5244627583,-1.5576734647\H,7.2430631876,-0 .0171921059,1.3408128525\H,5.4495922901,0.0106672944,-2.5734341956\\Ve rsion=ES64L-G16RevA.03\HF=-1795.2894276\RMSD=6.900e-09\RMSF=2.061e-06\ Dipole=-2.1532907,-1.1509629,2.0705376\Quadrupole=-40.2840416,11.97299 05,28.3110511,-0.0038482,20.646299,-3.6014608\PG=C01 [X(C22H17F2N5O1S1 )]\\@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 20 hours 1 minutes 37.8 seconds. Elapsed time: 0 days 5 hours 0 minutes 53.1 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 02:15:43 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-31617.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7611764336,-1.4571320445,2.5902989625 F,0,-3.561217695,-1.0445345654,1.7201982048 F,0,-6.9484693399,-0.9924995971,-1.5195855654 O,0,-0.8079654945,0.3969758967,-1.1961438328 N,0,-2.2554972038,1.9968778428,0.8659454747 N,0,1.6004993547,-1.0237192818,0.1963456833 N,0,-2.0299900326,2.7903019833,-0.2167316867 N,0,-3.9369281665,3.4103667365,0.8458886349 N,0,8.7934987908,0.5894266928,-1.734732325 C,0,-1.5236464448,-0.1462025801,-0.1067275072 C,0,-0.8424123735,-1.5015724075,0.2498848029 C,0,-1.4268385089,0.8294949526,1.0885773862 C,0,-2.9859929097,-0.3869176934,-0.484876421 C,0,-0.7598595589,-2.411120368,-0.9712231335 C,0,0.5170019202,-1.309899392,0.8577771966 C,0,-3.9392666631,-0.8228758673,0.4357697718 C,0,-3.4397418155,-0.1646424694,-1.7868944654 C,0,2.6897290962,-0.8954944017,1.0305176649 C,0,-5.2719887264,-1.0335445298,0.1230758879 C,0,-4.7665955133,-0.3634609612,-2.1545374365 C,0,-3.3983535422,2.3722171016,1.469225951 C,0,2.4174630982,-1.0941215243,2.3653264705 C,0,-5.6610356635,-0.7959307622,-1.1872585933 C,0,3.9979321265,-0.5765181502,0.4561876329 C,0,-3.0676968483,3.6177801176,-0.1734740366 C,0,5.1381595825,-0.4283312234,1.2628523148 C,0,4.1309297742,-0.4125168022,-0.9318760527 C,0,6.3693913049,-0.129019801,0.7076379395 C,0,5.3578375908,-0.1131909955,-1.499509644 C,0,6.4902911454,0.0310710333,-0.6828415585 C,0,7.7547667401,0.3378770371,-1.2599760116 H,0,-1.4814276369,-1.9704280506,1.0067318013 H,0,-0.3867178965,1.1498512734,1.1973099126 H,0,-1.753141677,0.3694369197,2.0220952713 H,0,-0.1193150089,-1.9658251153,-1.7338754754 H,0,-1.7517807234,-2.5727844483,-1.4008499537 H,0,-0.3433804517,-3.3823559379,-0.695410994 H,0,-1.0669110973,1.3333795041,-1.2648728771 H,0,-2.7183929505,0.1688863454,-2.5252233557 H,0,-5.9760464293,-1.3676651061,0.874754579 H,0,-5.1070110249,-0.1887393644,-3.168408374 H,0,-3.7815686193,1.8712303722,2.3476153493 H,0,3.0915394469,-1.0576812912,3.209261801 H,0,-3.1887940945,4.4030624231,-0.9064425064 H,0,5.0643984232,-0.5477049306,2.3392659205 H,0,3.2523118046,-0.5244627583,-1.5576734647 H,0,7.2430631876,-0.0171921059,1.3408128525 H,0,5.4495922901,0.0106672944,-2.5734341956 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7558 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7105 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3571 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3441 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4121 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3611 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4488 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3457 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3013 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3779 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3279 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3253 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3556 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1695 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5583 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.546 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5295 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5249 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5014 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0959 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0938 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0907 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3951 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3966 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.091 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.093 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0922 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.385 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3911 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0848 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3767 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4639 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3874 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0828 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3866 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0837 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0814 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0807 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4046 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.404 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) 1.4036 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0849 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4234 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2599 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.8288 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.8132 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5552 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9106 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.7734 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 101.997 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.2956 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.8313 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7827 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.7543 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1584 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.7346 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5085 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0517 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.175 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.977 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.5702 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.2339 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.6348 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.726 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8558 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.4746 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7391 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1362 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8421 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.6368 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.0687 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2917 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.373 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7241 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.4168 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.568 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.3979 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2887 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8406 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9781 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.1809 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0287 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1855 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7816 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.243 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8669 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.8892 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.658 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.2864 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.0551 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.1944 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0572 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7483 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.3901 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5895 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0204 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.6561 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.4035 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9376 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4659 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.559 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9711 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4946 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4064 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0989 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5425 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.8658 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5917 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.4816 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.2059 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.3105 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9868 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.1812 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.832 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9634 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.7951 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.2416 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8992 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3217 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.7791 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9078 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3596 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7326 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.651 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1531 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1959 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0291 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0325 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4575 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.2993 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3721 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.704 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -164.9564 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -46.0635 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.5784 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1252 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9146 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.4327 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.052 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.7818 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.7475 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.7677 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.038 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.3031 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.2711 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.3498 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.2244 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4026 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.3423 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.1073 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.8819 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2669 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.2393 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0487 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.5579 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4762 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.9708 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -54.4148 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 69.8787 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.9286 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -172.4098 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -48.1163 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.0765 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 65.7071 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.9994 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.8066 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.4277 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -46.1272 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.5369 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.7871 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.658 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.7517 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.364 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.9189 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.6714 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -175.0206 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.3546 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.275 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -113.3498 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.3986 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.9766 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.0112 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2326 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1557 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.1877 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.5685 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.6453 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.4588 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.2974 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.6258 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 102.0146 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.7133 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.4249 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 46.8472 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -14.1824 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.0896 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0084 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.2273 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.4114 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1757 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.3801 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.9645 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.033 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.6224 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.46 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.4144 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.2112 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6631 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0624 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9304 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.711 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.2818 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2385 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.4985 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.5183 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2584 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) 179.6734 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) -0.3489 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) -0.5799 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) 179.3977 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9777 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.1045 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1489 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7689 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8915 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0256 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1156 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9674 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.889 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.1371 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.089 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.8849 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.873 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.1291 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.1053 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8926 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.0102 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9855 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) -179.964 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.0403 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0427 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.951 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9552 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.051 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0541 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9425 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.9502 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.0532 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.038 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9587 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9683 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0351 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 0.761176 -1.457132 2.590299 2 9 0 -3.561218 -1.044535 1.720198 3 9 0 -6.948469 -0.992500 -1.519586 4 8 0 -0.807965 0.396976 -1.196144 5 7 0 -2.255497 1.996878 0.865945 6 7 0 1.600499 -1.023719 0.196346 7 7 0 -2.029990 2.790302 -0.216732 8 7 0 -3.936928 3.410367 0.845889 9 7 0 8.793499 0.589427 -1.734732 10 6 0 -1.523646 -0.146203 -0.106728 11 6 0 -0.842412 -1.501572 0.249885 12 6 0 -1.426839 0.829495 1.088577 13 6 0 -2.985993 -0.386918 -0.484876 14 6 0 -0.759860 -2.411120 -0.971223 15 6 0 0.517002 -1.309899 0.857777 16 6 0 -3.939267 -0.822876 0.435770 17 6 0 -3.439742 -0.164642 -1.786894 18 6 0 2.689729 -0.895494 1.030518 19 6 0 -5.271989 -1.033545 0.123076 20 6 0 -4.766596 -0.363461 -2.154537 21 6 0 -3.398354 2.372217 1.469226 22 6 0 2.417463 -1.094122 2.365326 23 6 0 -5.661036 -0.795931 -1.187259 24 6 0 3.997932 -0.576518 0.456188 25 6 0 -3.067697 3.617780 -0.173474 26 6 0 5.138160 -0.428331 1.262852 27 6 0 4.130930 -0.412517 -0.931876 28 6 0 6.369391 -0.129020 0.707638 29 6 0 5.357838 -0.113191 -1.499510 30 6 0 6.490291 0.031071 -0.682842 31 6 0 7.754767 0.337877 -1.259976 32 1 0 -1.481428 -1.970428 1.006732 33 1 0 -0.386718 1.149851 1.197310 34 1 0 -1.753142 0.369437 2.022095 35 1 0 -0.119315 -1.965825 -1.733875 36 1 0 -1.751781 -2.572784 -1.400850 37 1 0 -0.343380 -3.382356 -0.695411 38 1 0 -1.066911 1.333380 -1.264873 39 1 0 -2.718393 0.168886 -2.525223 40 1 0 -5.976046 -1.367665 0.874755 41 1 0 -5.107011 -0.188739 -3.168408 42 1 0 -3.781569 1.871230 2.347615 43 1 0 3.091539 -1.057681 3.209262 44 1 0 -3.188794 4.403062 -0.906443 45 1 0 5.064398 -0.547705 2.339266 46 1 0 3.252312 -0.524463 -1.557673 47 1 0 7.243063 -0.017192 1.340813 48 1 0 5.449592 0.010667 -2.573434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.428363 0.000000 3 F 8.749038 4.687471 0.000000 4 O 4.498563 4.261854 6.304050 0.000000 5 N 4.899377 3.418310 6.054017 2.984501 0.000000 6 N 2.573582 5.381996 8.719533 3.123797 4.943792 7 N 5.806094 4.560957 6.340225 2.860175 1.361090 8 N 6.986251 4.555406 5.835245 4.800086 2.196716 9 N 9.349465 12.932339 15.822716 9.618484 11.437865 10 C 3.770000 2.880339 5.669311 1.412115 2.464648 11 C 2.837430 3.124517 6.377626 2.386770 3.823022 12 C 3.503033 2.909726 6.372643 2.406248 1.448801 13 C 4.964206 2.371855 4.139876 2.421610 2.835635 14 C 3.988494 4.118120 6.372761 2.817500 5.004255 15 C 1.755828 4.176849 7.841292 2.981200 4.315274 16 C 5.209457 1.357133 3.592699 3.735803 3.312271 17 C 6.203069 3.617826 3.614965 2.755113 3.621072 18 C 2.543161 6.290644 9.970321 4.343083 5.731332 19 C 6.531898 2.340440 2.347469 4.869726 4.339877 20 C 7.366536 4.114653 2.357844 4.143372 4.582590 21 C 5.763888 3.429826 5.732158 4.209024 1.345714 22 C 1.710460 6.013591 10.140195 5.030987 5.799912 23 C 7.480103 3.595044 1.344086 4.997539 4.859333 24 C 3.975739 7.678379 11.131057 5.174412 6.774633 25 C 6.932059 5.056356 6.174714 4.065196 2.089829 26 C 4.688126 8.733157 12.415589 6.487233 7.791363 27 C 4.985196 8.161010 11.110125 5.011766 7.058597 28 C 6.063033 10.023993 13.530393 7.444159 8.884436 29 C 6.297778 9.528036 12.337697 6.194306 8.246856 30 C 6.763945 10.390590 13.503634 7.325429 9.096810 31 C 8.182725 11.783209 14.765583 8.563174 10.367122 32 H 2.792925 2.385758 6.101407 3.303152 4.044567 33 H 3.170874 3.894379 7.418071 2.544188 2.078363 34 H 3.159273 2.315080 6.433491 3.354278 2.058545 35 H 4.442130 4.962469 6.901495 2.519171 5.198592 36 H 4.846535 3.917978 5.432952 3.122846 5.125808 37 H 3.965151 4.653499 7.072332 3.840563 5.918630 38 H 5.098157 4.559242 6.329875 0.973975 2.528508 39 H 6.396867 4.495147 4.500408 2.338420 3.880187 40 H 6.952789 2.578873 2.611364 5.840517 5.016245 41 H 8.319084 5.198109 2.599157 4.765992 5.402228 42 H 5.636792 2.990634 5.760682 4.855303 2.130734 43 H 2.444027 6.817379 11.098109 6.060509 6.588798 44 H 7.884881 6.059229 6.604786 4.669154 3.130835 45 H 4.405428 8.662063 12.625275 6.919263 7.888374 46 H 4.927606 7.578859 10.211584 4.179187 6.524343 47 H 6.756441 10.859643 14.509745 8.451435 9.721349 48 H 7.127399 10.037103 12.483144 6.418971 8.668493 6 7 8 9 10 6 N 0.000000 7 N 5.281841 0.000000 8 N 7.123632 2.269373 0.000000 9 N 7.620403 11.148816 13.292143 0.000000 10 C 3.259168 2.981869 4.402339 10.470675 0.000000 11 C 2.489785 4.477528 5.835957 10.057921 1.558294 12 C 3.659953 2.431540 3.608372 10.605848 1.545998 13 C 4.680330 3.328749 4.134560 11.885782 1.529509 14 C 2.976473 5.407151 6.876436 10.042554 2.541766 15 C 1.301291 4.945037 6.489880 8.878567 2.539430 16 C 5.548574 4.138375 4.253063 12.993421 2.566595 17 C 5.484094 3.631048 4.467598 12.256570 2.548475 18 C 1.377935 6.116901 7.904879 6.863498 4.428013 19 C 6.872886 5.024722 4.696083 14.280176 3.858789 20 C 6.819273 4.603295 4.892104 13.600014 3.841542 21 C 6.175851 2.211259 1.325280 12.731259 3.512918 22 C 2.318807 6.444813 7.935830 7.765220 4.747836 23 C 7.395684 5.194948 4.979877 14.531088 4.325238 24 C 2.452589 6.937157 8.888708 5.399724 5.566855 25 C 6.593356 1.327941 1.355612 12.340843 4.068920 26 C 3.742588 7.995695 9.862387 4.835582 6.806982 27 C 2.837170 6.980431 9.103033 4.836116 5.720667 28 C 4.878959 8.940163 10.898009 3.515343 7.934956 29 C 4.221679 8.040882 10.213179 3.514651 7.021094 30 C 5.078939 8.968044 11.067229 2.592875 8.036574 31 C 6.469144 10.141214 12.270721 1.169459 9.362332 32 H 3.324343 4.945941 5.916782 10.938126 2.137609 33 H 3.110526 2.718628 4.223437 9.653358 2.161684 34 H 4.064622 3.309015 3.924237 11.197936 2.202371 35 H 2.751559 5.345386 7.080451 9.271869 2.816165 36 H 4.023483 5.499294 6.754317 11.014262 2.759547 37 H 3.183876 6.416813 7.837747 10.016876 3.494605 38 H 3.847876 2.036847 4.123856 9.899592 1.933668 39 H 5.242335 3.560176 4.832848 11.546661 2.715847 40 H 7.614630 5.835357 5.195038 15.125445 4.720079 41 H 7.550461 5.201456 5.516995 13.995897 4.713406 42 H 6.478839 3.238610 2.155982 13.283106 3.897698 43 H 3.361847 7.264604 8.657271 7.724531 5.755564 44 H 7.321437 2.102266 2.148444 12.601794 4.909997 45 H 4.100889 8.246561 9.945873 5.638858 7.038922 46 H 2.460554 6.378754 8.540794 5.654808 5.005807 47 H 5.844778 9.813128 11.704073 3.497258 8.886350 48 H 4.853571 8.320130 10.552559 3.495725 7.398331 11 12 13 14 15 11 C 0.000000 12 C 2.545355 0.000000 13 C 2.525325 2.527129 0.000000 14 C 1.524860 3.897336 3.047884 0.000000 15 C 1.501426 2.899792 3.863365 2.487630 0.000000 16 C 3.175797 3.077139 1.395127 3.822405 4.502623 17 C 3.561176 3.648072 1.396619 3.590787 4.895071 18 C 3.667798 4.463753 5.896515 4.266585 2.218629 19 C 4.456038 4.380444 2.452246 4.842986 5.841966 20 C 4.740860 4.805717 2.441078 4.652642 6.155176 21 C 4.798528 2.532145 3.406080 5.983123 5.409423 22 C 3.907416 4.484311 6.149889 4.791913 2.435368 23 C 5.077641 5.074432 2.795798 5.164982 6.527977 24 C 4.932263 5.639586 7.049593 5.295267 3.579944 25 C 5.598115 3.472711 4.017618 6.504626 6.180256 26 C 6.159967 6.686681 8.310122 6.611292 4.721901 27 C 5.226541 6.042650 7.130992 5.283539 4.131420 28 C 7.355512 7.864163 9.434607 7.671556 5.972226 29 C 6.590226 7.322478 8.409751 6.556355 5.515669 30 C 7.549008 8.152076 9.487564 7.655857 6.312835 31 C 8.920468 9.489956 10.793054 8.952051 7.719151 32 H 1.095894 2.801651 2.645017 2.151087 2.110025 33 H 2.852248 1.093756 3.456536 4.185963 2.642417 34 H 2.733283 1.090680 2.894288 4.204529 3.054400 35 H 2.161875 4.182066 3.502969 1.090974 2.748054 36 H 2.167803 4.228279 2.672134 1.092988 3.441460 37 H 2.163322 4.700658 4.000047 1.092166 2.729052 38 H 3.222087 2.433552 2.692711 3.768526 3.741837 39 H 3.743122 3.894107 2.131559 3.592660 4.909102 40 H 5.173257 5.056533 3.427956 5.630723 6.493327 41 H 5.620948 5.718601 3.426271 5.353908 7.006903 42 H 4.941145 2.866207 3.708798 6.203543 5.551298 43 H 4.942765 5.336148 7.143737 5.843075 3.495903 44 H 6.458120 4.455892 4.812770 7.234432 7.034439 45 H 6.337649 6.752559 8.532903 6.953678 4.842991 46 H 4.581351 5.543491 6.331371 4.472239 3.732725 47 H 8.292673 8.714798 10.397280 8.667363 6.866172 48 H 7.060264 7.833652 8.699382 6.854884 6.152037 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.656019 6.785453 0.000000 19 C 1.385030 2.785697 8.014453 0.000000 20 C 2.757758 1.391126 8.125541 2.427335 0.000000 21 C 3.401358 4.127916 6.923522 4.113617 4.742118 22 C 6.648667 7.239594 1.376698 8.009933 8.519022 23 C 2.366313 2.385840 8.640817 1.387370 1.386608 24 C 7.941047 7.779464 1.463898 9.287156 9.147580 25 C 4.566206 4.128954 7.413987 5.155741 4.760373 26 C 9.123563 9.107737 2.503404 10.489831 10.477926 27 C 8.195543 7.622832 2.482200 9.482272 8.981273 28 C 10.335559 10.121416 3.772486 11.691091 11.500314 29 C 9.522873 8.802422 3.759234 10.792268 10.148687 30 C 10.524077 9.993137 4.270643 11.837827 11.359535 31 C 11.873219 11.218163 5.694047 13.171560 12.572853 32 H 2.771975 3.860078 4.307505 4.003368 4.834076 33 H 4.134271 4.467026 3.698079 5.457753 5.719119 34 H 2.952487 4.199793 4.724656 4.237560 5.202144 35 H 4.539353 3.777870 4.083896 5.555849 4.933735 36 H 3.349694 2.966040 5.334028 4.133216 3.812907 37 H 4.556414 4.597007 4.285215 5.520690 5.550460 38 H 3.973921 2.854278 4.934475 5.021096 4.166346 39 H 3.352850 1.084765 6.559267 3.870424 2.148473 40 H 2.153596 3.868395 8.680027 1.082753 3.412888 41 H 3.841335 2.165398 8.883673 3.402173 1.083672 42 H 3.307300 4.621233 7.160112 3.950651 5.121865 43 H 7.561721 8.271441 2.221414 8.914804 9.539527 44 H 5.447492 4.658551 8.147610 5.912386 5.173678 45 H 9.206791 9.460039 2.733648 10.582459 10.810951 46 H 7.468713 6.705639 2.674490 8.703320 8.042701 47 H 11.247788 11.132233 4.647639 12.615165 12.512765 48 H 9.894482 8.925785 4.628871 11.104677 10.231615 21 22 23 24 25 21 C 0.000000 22 C 6.829511 0.000000 23 C 4.713152 8.830171 0.000000 24 C 8.026601 2.531918 9.800241 0.000000 25 C 2.087876 7.663844 5.218621 8.240857 0.000000 26 C 8.986530 3.010135 11.079747 1.404559 9.261216 27 C 8.379149 3.777843 9.802796 1.404032 8.284847 28 C 10.111629 4.392845 12.196990 2.426376 10.191835 29 C 9.574003 4.954290 11.044420 2.426678 9.309573 30 C 10.387380 5.210117 12.189877 2.806850 10.221500 31 C 11.661011 6.609103 13.463824 4.230265 11.360632 32 H 4.769389 4.220787 4.864377 5.680622 5.927664 33 H 3.261605 3.776653 6.106608 4.770196 3.893247 34 H 2.650192 4.433256 5.189380 6.035043 4.135253 35 H 6.311146 4.898833 5.690177 4.866033 6.504188 36 H 5.949923 5.809744 4.299431 6.363400 6.446796 37 H 6.865393 4.714487 5.933714 5.295838 7.529689 38 H 3.740335 5.586768 5.064185 5.680000 3.226884 39 H 4.612227 7.203449 3.373450 7.386032 4.188986 40 H 4.580897 8.529222 2.162871 10.014058 5.866169 41 H 5.566476 9.384010 2.144896 9.807551 5.255285 42 H 1.081392 6.871799 4.810559 8.371953 3.148959 43 H 7.543914 1.080710 9.798238 2.938109 8.440322 44 H 3.132419 8.506093 5.763711 8.848843 1.081007 45 H 8.994503 2.702872 11.293048 2.164293 9.476080 46 H 7.860294 4.051100 8.925170 2.148091 7.682232 47 H 10.907131 5.049339 13.172446 3.409734 11.037113 48 H 10.010303 5.899638 11.225780 3.410383 9.555903 26 27 28 29 30 26 C 0.000000 27 C 2.414869 0.000000 28 C 1.383395 2.789101 0.000000 29 C 2.788945 1.384596 2.427960 0.000000 30 C 2.413511 2.413581 1.404877 1.403641 0.000000 31 C 3.714616 3.715230 2.451278 2.450736 1.423416 32 H 6.801661 6.138717 8.069424 7.517056 8.391005 33 H 5.746236 5.232931 6.893497 6.470551 7.216640 34 H 6.978748 6.630211 8.243288 7.949884 8.682474 35 H 6.243821 4.595710 7.172040 5.786742 6.984208 36 H 7.691896 6.284344 8.739058 7.523696 8.673370 37 H 6.527506 5.375436 7.590392 6.621020 7.638764 38 H 6.927909 5.493322 7.831220 6.589766 7.690648 39 H 8.742517 7.056203 9.650283 8.145990 9.392190 40 H 11.160580 10.311508 12.408546 11.647651 12.640892 41 H 11.164990 9.507455 12.113427 10.597358 11.862705 42 H 9.275033 8.864434 10.475329 10.112717 10.866506 43 H 2.893656 4.318054 4.226683 5.310433 5.280659 44 H 9.868453 8.761781 10.700651 9.684688 10.623041 45 H 1.085522 3.404410 2.130848 3.874417 3.391354 46 H 3.394264 1.084492 3.873525 2.146105 3.399773 47 H 2.146097 3.873857 1.084767 3.410385 2.159669 48 H 3.873862 2.147712 3.410422 1.084930 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.786395 0.000000 33 H 8.542911 3.312228 0.000000 34 H 10.058494 2.565104 1.776635 0.000000 35 H 8.217834 3.060441 4.286116 4.714886 0.000000 36 H 9.943150 2.496472 4.740448 4.513671 1.773203 37 H 8.929662 2.487163 4.911738 4.842336 1.770642 38 H 8.877671 4.030776 2.560994 3.493459 3.464485 39 H 10.550663 4.310621 4.500695 4.652960 3.455203 40 H 14.000042 4.536776 6.138609 4.708167 6.439258 41 H 13.013253 5.809567 6.567533 6.204944 5.485711 42 H 12.184126 4.674073 3.656310 2.544772 6.692807 43 H 6.608128 5.157157 4.584695 5.188156 5.963968 44 H 11.679565 6.869987 4.781296 5.187250 7.118221 45 H 4.580052 6.829907 5.822408 6.886262 6.743325 46 H 4.593948 5.574521 4.861666 6.218389 3.671027 47 H 2.674326 8.946702 7.719854 9.030245 8.213129 48 H 2.673213 8.048687 7.041219 8.551432 5.968594 36 37 38 39 40 36 H 0.000000 37 H 1.771057 0.000000 38 H 3.968079 4.804783 0.000000 39 H 3.116940 4.647604 2.381579 0.000000 40 H 4.947232 6.184766 5.997771 4.953095 0.000000 41 H 4.479454 6.245565 4.718337 2.499416 4.300262 42 H 6.157946 6.977200 4.550683 5.269998 4.180370 43 H 6.856123 5.696425 6.559555 8.254944 9.368411 44 H 7.139460 8.291782 3.748842 4.557409 6.651521 45 H 8.034284 6.818254 7.356715 9.205900 11.167298 46 H 5.409358 4.673334 4.710944 6.088202 9.580725 47 H 9.744485 8.545447 8.813020 10.686977 13.296084 48 H 7.740087 6.971235 6.776925 8.169660 12.013951 41 42 43 44 45 41 H 0.000000 42 H 6.035461 0.000000 43 H 10.423338 7.520676 0.000000 44 H 5.466323 4.165387 9.284467 0.000000 45 H 11.572420 9.170739 2.215658 10.156767 0.000000 46 H 8.519710 8.394409 4.799358 8.135874 4.297713 47 H 13.148644 11.230418 4.669997 11.550431 2.454574 48 H 10.575237 10.625100 6.335721 9.833296 4.959312 46 47 48 46 H 0.000000 47 H 4.958290 0.000000 48 H 2.479148 4.305653 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): 0.2935827 0.0605729 0.0594234 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 3101.9882886874 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-31617.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3328 2934. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1627 1463. Error on total polarization charges = 0.00987 SCF Done: E(RM06L) = -1795.28942763 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -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 0.13647176D+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= 20.4930, EpsInf= 1.8463) 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= 20.4930, EpsInf= 1.8463) 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= 7.75D+02 1.57D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 1.86D+02 3.04D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.31D+00 1.84D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.75D-02 9.98D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.43D-05 4.08D-04. 117 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.45D-08 1.68D-05. 28 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.88D-11 4.65D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.21D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 868 with 147 vectors. Isotropic polarizability for W= 0.000000 381.40 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 -- -88.58397 -24.54697 -24.53758 -18.99378 -14.29196 Alpha occ. eigenvalues -- -14.23011 -14.20056 -14.19630 -14.19515 -10.16479 Alpha occ. eigenvalues -- -10.16160 -10.15283 -10.13830 -10.13758 -10.12273 Alpha occ. eigenvalues -- -10.12056 -10.11430 -10.11273 -10.11239 -10.10346 Alpha occ. eigenvalues -- -10.09947 -10.09674 -10.09225 -10.09147 -10.08634 Alpha occ. eigenvalues -- -10.08501 -10.08439 -10.08283 -10.08080 -10.07759 Alpha occ. eigenvalues -- -10.05940 -7.93803 -5.84941 -5.84535 -5.84150 Alpha occ. eigenvalues -- -1.21800 -1.21181 -1.05710 -1.01350 -0.94142 Alpha occ. eigenvalues -- -0.88514 -0.87211 -0.84575 -0.84318 -0.82169 Alpha occ. eigenvalues -- -0.79456 -0.77637 -0.76741 -0.74102 -0.73378 Alpha occ. 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-0.000052 20 C 0.000002 -0.000060 -0.024847 0.003945 0.373151 0.000007 21 C 0.000000 0.000851 -0.000004 -0.000002 -0.000000 0.391174 22 C -0.000033 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001970 -0.025394 -0.033167 0.000002 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000268 0.000025 -0.000000 0.000001 0.005771 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 -0.004501 -0.000184 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000001 0.000163 -0.000017 -0.000000 -0.000000 -0.000074 34 H -0.000008 0.000125 -0.000031 -0.000002 -0.000000 0.000590 35 H -0.027518 -0.000157 0.000035 -0.000000 -0.000000 0.000000 36 H -0.026733 -0.000041 -0.000054 -0.000001 -0.000003 -0.000000 37 H 0.554531 0.000003 0.000006 0.000000 0.000000 0.000000 38 H 0.000003 0.344968 -0.001008 0.000000 0.000002 -0.000016 39 H 0.000006 -0.001008 0.518727 0.000013 -0.003806 0.000000 40 H 0.000000 0.000000 0.000013 0.485743 -0.000117 0.000015 41 H 0.000000 0.000002 -0.003806 -0.000117 0.504719 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000015 -0.000000 0.458260 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000002 -0.000003 -0.000000 -0.000000 -0.000090 45 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030050 -0.000000 -0.000019 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 0.000072 -0.000000 -0.000000 5 N 0.000000 0.004572 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003617 0.000000 -0.000010 0.014678 0.000001 -0.000004 7 N 0.000000 -0.045550 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038445 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000719 0.000715 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000042 0.000000 0.000000 12 C 0.000001 -0.000130 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000019 -0.000000 -0.000000 15 C 0.002808 -0.000000 -0.000001 -0.000327 -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 -0.006930 0.000000 -0.008348 -0.008679 -0.000145 -0.000129 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 0.006121 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.364977 -0.000000 0.003757 0.000556 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004245 0.000000 -0.034126 -0.037240 0.001447 0.001573 25 C 0.000000 0.404353 0.000000 -0.000000 0.000000 0.000000 26 C 0.001642 -0.000000 0.371897 0.003720 -0.024644 0.000438 27 C -0.000189 -0.000000 0.003909 0.375653 0.000513 -0.024841 28 C 0.000082 -0.000000 -0.028224 0.000479 0.375945 0.003305 29 C 0.000001 -0.000000 0.000547 -0.031735 0.003200 0.376542 30 C -0.000001 0.000000 0.002455 0.002577 -0.036426 -0.037107 31 C 0.000000 0.000000 -0.000172 -0.000153 -0.003437 -0.003628 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000168 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000090 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.460098 -0.000000 0.000434 -0.000006 0.000001 0.000000 44 H -0.000000 0.486053 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000434 -0.000000 0.534866 -0.000145 -0.003816 0.000017 46 H -0.000006 -0.000000 -0.000145 0.514576 0.000016 -0.003666 47 H 0.000001 -0.000000 -0.003816 0.000016 0.503107 -0.000138 48 H 0.000000 0.000000 0.000017 -0.003666 -0.000138 0.504358 Mulliken charges: 1 1 S 0.293155 2 F -0.332893 3 F -0.329740 4 O -0.617590 5 N -0.264434 6 N -0.485476 7 N -0.338507 8 N -0.520036 9 N -0.533028 10 C 0.293670 11 C -0.123262 12 C -0.108817 13 C -0.022217 14 C -0.378862 15 C 0.062005 16 C 0.383187 17 C -0.155990 18 C 0.289429 19 C -0.283956 20 C -0.219139 21 C 0.251421 22 C -0.408092 23 C 0.423657 24 C 0.067318 25 C 0.206162 26 C -0.164278 27 C -0.155420 28 C -0.139012 29 C -0.133178 30 C 0.056149 31 C 0.271214 32 H 0.143948 33 H 0.182105 34 H 0.170033 35 H 0.154480 36 H 0.133109 37 H 0.143517 38 H 0.358917 39 H 0.163421 40 H 0.197736 41 H 0.179237 42 H 0.206572 43 H 0.207800 44 H 0.183094 45 H 0.156980 46 H 0.169389 47 H 0.183657 48 H 0.182563 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293155 2 F -0.332893 3 F -0.329740 4 O -0.258673 5 N -0.264434 6 N -0.485476 7 N -0.338507 8 N -0.520036 9 N -0.533028 10 C 0.293670 11 C 0.020686 12 C 0.243322 13 C -0.022217 14 C 0.052243 15 C 0.062005 16 C 0.383187 17 C 0.007431 18 C 0.289429 19 C -0.086220 20 C -0.039901 21 C 0.457993 22 C -0.200292 23 C 0.423657 24 C 0.067318 25 C 0.389256 26 C -0.007298 27 C 0.013969 28 C 0.044645 29 C 0.049385 30 C 0.056149 31 C 0.271214 APT charges: 1 1 S -0.225524 2 F -0.674067 3 F -0.729767 4 O -0.888221 5 N -0.309206 6 N -0.660219 7 N -0.419163 8 N -0.620207 9 N -0.662427 10 C 0.712274 11 C 0.080233 12 C 0.316583 13 C -0.259446 14 C 0.015971 15 C 0.496797 16 C 0.756412 17 C 0.061859 18 C 0.098907 19 C -0.273724 20 C -0.205911 21 C 0.401860 22 C -0.024536 23 C 0.886360 24 C 0.447032 25 C 0.335422 26 C -0.227061 27 C -0.250200 28 C 0.127398 29 C 0.154922 30 C -0.240925 31 C 0.596498 32 H -0.018704 33 H -0.027773 34 H 0.040700 35 H 0.029442 36 H -0.016918 37 H -0.023347 38 H 0.472442 39 H 0.099686 40 H 0.089554 41 H 0.055637 42 H 0.100786 43 H 0.111215 44 H 0.058766 45 H 0.041099 46 H 0.086785 47 H 0.042772 48 H 0.039930 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.225524 2 F -0.674067 3 F -0.729767 4 O -0.415779 5 N -0.309206 6 N -0.660219 7 N -0.419163 8 N -0.620207 9 N -0.662427 10 C 0.712274 11 C 0.061529 12 C 0.329510 13 C -0.259446 14 C 0.005149 15 C 0.496797 16 C 0.756412 17 C 0.161545 18 C 0.098907 19 C -0.184170 20 C -0.150275 21 C 0.502647 22 C 0.086679 23 C 0.886360 24 C 0.447032 25 C 0.394189 26 C -0.185962 27 C -0.163415 28 C 0.170170 29 C 0.194853 30 C -0.240925 31 C 0.596498 Electronic spatial extent (au): = 17569.0810 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4731 Y= -2.9254 Z= 5.2628 Tot= 8.1369 Quadrupole moment (field-independent basis, Debye-Ang): XX= -258.5549 YY= -188.2678 ZZ= -166.2926 XY= -0.0051 XZ= 27.7699 YZ= -4.8441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.1831 YY= 16.1039 ZZ= 38.0792 XY= -0.0051 XZ= 27.7699 YZ= -4.8441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -677.1936 YYY= 23.7639 ZZZ= -36.4781 XYY= 10.3911 XXY= -108.7775 XXZ= 235.2314 XZZ= -28.2782 YZZ= 14.8596 YYZ= -38.0864 XYZ= 32.0239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27016.9002 YYYY= -2551.7629 ZZZZ= -1999.9886 XXXY= -53.5495 XXXZ= 1953.8782 YYYX= 539.3076 YYYZ= -37.4867 ZZZX= 117.9239 ZZZY= 55.1121 XXYY= -3835.6262 XXZZ= -3530.3518 YYZZ= -785.4295 XXYZ= 20.1799 YYXZ= 74.7402 ZZXY= 52.6484 N-N= 3.101988288687D+03 E-N=-1.040628227737D+04 KE= 1.783672400953D+03 Exact polarizability: 534.942 43.169 221.548 -49.351 -48.626 387.710 Approx polarizability: 716.410 67.381 289.022 -89.876 -83.591 595.493 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 --- 0.0016 0.0020 0.0021 0.4758 4.3323 6.0992 Low frequencies --- 11.5056 21.8983 23.4902 Diagonal vibrational polarizability: 68.3260251 201.9840994 79.7441814 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 -- 11.3319 21.7832 23.4223 Red. masses -- 9.1800 5.6830 4.7392 Frc consts -- 0.0007 0.0016 0.0015 IR Inten -- 0.5751 0.4346 0.1612 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.17 0.03 -0.03 0.01 -0.08 0.01 -0.03 0.04 2 9 -0.04 -0.06 -0.04 0.08 -0.04 0.00 -0.04 -0.02 -0.02 3 9 0.07 -0.10 -0.16 -0.07 0.00 0.16 0.03 0.08 -0.09 4 8 0.01 0.13 0.09 -0.05 0.03 -0.08 0.04 -0.03 0.05 5 7 -0.12 -0.00 0.11 -0.00 -0.00 -0.02 0.03 -0.02 0.03 6 7 0.03 0.04 0.01 0.02 0.02 -0.06 -0.01 -0.05 0.03 7 7 -0.12 0.04 0.14 -0.04 0.01 -0.02 0.07 -0.02 0.05 8 7 -0.17 -0.06 0.11 -0.02 -0.03 0.04 0.05 0.01 0.00 9 7 0.07 -0.25 -0.09 0.10 -0.08 0.14 -0.08 0.08 -0.08 10 6 -0.01 0.06 0.05 -0.01 0.01 -0.07 0.01 -0.03 0.04 11 6 0.02 0.07 0.03 0.01 0.01 -0.11 -0.01 -0.04 0.05 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 0.02 -0.01 0.00 14 6 0.05 0.10 0.01 0.03 0.06 -0.14 -0.03 -0.05 0.05 15 6 0.02 0.09 0.02 0.01 0.01 -0.09 -0.01 -0.05 0.04 16 6 -0.01 -0.04 -0.05 0.02 -0.02 0.02 -0.01 0.00 -0.02 17 6 0.05 0.05 -0.01 -0.08 0.03 0.01 0.05 0.01 -0.00 18 6 0.03 0.07 0.00 -0.00 0.03 -0.04 -0.01 -0.02 0.02 19 6 0.01 -0.08 -0.10 0.01 -0.02 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 -0.04 21 6 -0.15 -0.06 0.09 0.01 -0.02 0.01 0.02 -0.01 0.01 22 6 0.03 0.14 0.01 -0.03 0.02 -0.05 0.00 -0.01 0.02 23 6 0.05 -0.06 -0.11 -0.05 0.00 0.10 0.02 0.05 -0.06 24 6 0.04 0.01 -0.02 0.01 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 0.18 0.04 -0.05 0.22 0.00 27 6 0.04 -0.08 -0.03 0.09 -0.15 -0.02 -0.01 -0.20 -0.02 28 6 0.05 -0.03 -0.05 -0.02 0.15 0.08 -0.07 0.24 -0.02 29 6 0.05 -0.14 -0.05 0.11 -0.17 0.02 -0.02 -0.19 -0.04 30 6 0.05 -0.12 -0.06 0.06 -0.02 0.07 -0.05 0.03 -0.04 31 6 0.06 -0.19 -0.08 0.08 -0.05 0.10 -0.06 0.06 -0.06 32 1 0.04 0.04 0.02 0.02 -0.02 -0.12 -0.02 -0.02 0.05 33 1 -0.10 0.06 0.13 0.02 0.01 -0.09 0.00 -0.06 0.07 34 1 -0.09 -0.02 0.06 0.06 -0.01 -0.05 -0.03 -0.04 0.03 35 1 0.02 0.14 0.01 0.05 0.08 -0.11 -0.03 -0.06 0.04 36 1 0.05 0.06 0.02 0.04 0.08 -0.16 -0.03 -0.05 0.06 37 1 0.09 0.11 -0.02 0.02 0.04 -0.16 -0.03 -0.05 0.06 38 1 -0.03 0.12 0.12 -0.06 0.03 -0.07 0.06 -0.03 0.06 39 1 0.06 0.09 0.02 -0.12 0.05 -0.01 0.07 0.01 0.01 40 1 -0.00 -0.13 -0.14 0.04 -0.04 0.10 -0.03 0.03 -0.07 41 1 0.10 0.02 -0.07 -0.15 0.05 0.09 0.08 0.06 -0.04 42 1 -0.15 -0.11 0.06 0.05 -0.04 0.02 -0.01 -0.01 -0.01 43 1 0.03 0.17 0.01 -0.05 0.01 -0.03 0.01 -0.01 0.01 44 1 -0.17 0.02 0.16 -0.09 -0.00 0.02 0.12 0.01 0.03 45 1 0.04 0.10 -0.02 -0.10 0.32 0.06 -0.07 0.39 0.02 46 1 0.04 -0.10 -0.02 0.13 -0.26 -0.06 0.02 -0.37 -0.03 47 1 0.05 -0.02 -0.05 -0.06 0.27 0.12 -0.09 0.42 -0.01 48 1 0.05 -0.21 -0.06 0.17 -0.31 0.01 -0.00 -0.34 -0.06 4 5 6 A A A Frequencies -- 31.9592 36.5750 50.8392 Red. masses -- 8.4535 7.0398 8.3095 Frc consts -- 0.0051 0.0055 0.0127 IR Inten -- 0.5653 0.9703 0.7205 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.06 0.04 0.03 -0.02 0.00 -0.07 0.24 0.02 2 9 0.05 -0.25 -0.04 -0.02 0.23 0.03 -0.00 -0.10 -0.05 3 9 -0.05 0.28 0.07 0.01 0.18 0.00 -0.04 0.14 -0.00 4 8 0.02 -0.03 0.04 0.04 -0.04 -0.03 0.01 -0.12 -0.05 5 7 -0.04 -0.05 -0.02 -0.02 -0.05 0.00 0.03 -0.10 -0.01 6 7 0.03 -0.02 0.02 0.02 -0.02 0.00 0.01 -0.12 -0.02 7 7 0.05 -0.02 0.01 -0.20 -0.10 -0.07 -0.04 -0.13 -0.05 8 7 -0.14 -0.17 -0.24 -0.15 -0.19 0.07 0.18 0.08 0.23 9 7 0.01 -0.00 -0.03 0.01 0.04 0.00 -0.01 -0.00 0.02 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 -0.11 -0.04 12 6 -0.04 -0.04 0.03 0.06 0.01 -0.03 0.02 -0.11 -0.05 13 6 0.01 -0.04 0.01 0.04 0.00 -0.02 0.00 -0.09 -0.05 14 6 0.04 -0.03 0.03 0.01 -0.05 0.03 0.04 -0.11 -0.03 15 6 0.03 -0.00 0.03 0.02 -0.02 0.00 -0.01 -0.05 -0.02 16 6 0.02 -0.11 -0.01 0.00 0.14 0.01 -0.01 -0.06 -0.04 17 6 -0.02 0.13 0.05 0.07 -0.09 -0.05 -0.00 -0.06 -0.04 18 6 0.03 0.02 0.02 0.03 -0.03 -0.00 -0.03 0.05 -0.00 19 6 0.00 -0.01 0.01 -0.01 0.21 0.02 -0.02 0.01 -0.03 20 6 -0.04 0.24 0.07 0.06 -0.04 -0.04 -0.01 0.00 -0.03 21 6 -0.16 -0.13 -0.18 -0.00 -0.11 0.09 0.17 0.03 0.16 22 6 0.03 0.06 0.03 0.03 -0.03 0.00 -0.07 0.27 0.02 23 6 -0.03 0.17 0.05 0.02 0.11 -0.01 -0.03 0.05 -0.02 24 6 0.02 0.01 0.01 0.02 -0.02 -0.00 -0.02 0.03 -0.00 25 6 -0.01 -0.10 -0.12 -0.26 -0.19 -0.02 0.05 -0.02 0.10 26 6 0.04 -0.03 -0.00 0.02 -0.00 0.00 -0.01 -0.03 -0.00 27 6 0.01 0.04 0.01 0.03 -0.03 -0.00 -0.02 0.06 0.00 28 6 0.03 -0.03 -0.01 0.02 0.01 0.00 -0.01 -0.03 0.00 29 6 0.00 0.04 0.00 0.02 -0.02 -0.00 -0.02 0.06 0.01 30 6 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 31 6 0.01 0.00 -0.02 0.02 0.02 0.00 -0.01 0.00 0.01 32 1 0.04 -0.05 0.03 0.01 0.02 0.02 0.01 -0.11 -0.04 33 1 -0.05 -0.03 0.09 0.05 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 -0.12 -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 -0.05 0.03 0.05 -0.11 -0.05 37 1 0.05 -0.03 0.03 -0.00 -0.04 0.05 0.04 -0.10 -0.02 38 1 0.05 -0.02 0.06 -0.02 -0.06 -0.09 -0.01 -0.12 -0.06 39 1 -0.03 0.19 0.07 0.09 -0.20 -0.07 0.01 -0.09 -0.05 40 1 0.01 -0.06 -0.01 -0.04 0.32 0.04 -0.03 0.04 -0.03 41 1 -0.06 0.38 0.11 0.08 -0.11 -0.06 -0.02 0.03 -0.02 42 1 -0.24 -0.17 -0.24 0.12 -0.09 0.16 0.25 0.08 0.23 43 1 0.02 0.10 0.03 0.03 -0.03 -0.00 -0.11 0.45 0.04 44 1 0.04 -0.09 -0.13 -0.40 -0.24 -0.06 0.03 -0.02 0.11 45 1 0.05 -0.06 -0.01 0.02 0.00 0.00 -0.01 -0.08 -0.01 46 1 -0.00 0.07 0.02 0.03 -0.04 -0.00 -0.03 0.10 0.00 47 1 0.04 -0.06 -0.02 0.02 0.02 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 -- 55.7923 66.8275 71.6840 Red. masses -- 10.3001 6.2996 7.0623 Frc consts -- 0.0189 0.0166 0.0214 IR Inten -- 1.1326 1.0245 0.8220 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.20 0.00 -0.03 0.07 -0.04 0.12 -0.01 -0.03 2 9 0.02 0.02 0.01 -0.06 0.17 0.06 -0.15 -0.03 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 -0.02 -0.01 0.01 -0.07 -0.04 0.06 5 7 -0.01 0.04 0.01 0.06 -0.05 0.07 -0.09 -0.01 -0.00 6 7 0.03 -0.19 -0.04 -0.01 -0.05 -0.05 0.00 0.04 -0.06 7 7 -0.00 0.05 0.02 0.22 0.10 0.21 -0.03 -0.03 -0.01 8 7 -0.05 -0.01 -0.04 -0.03 -0.16 -0.09 0.03 0.13 0.00 9 7 -0.06 0.46 0.10 0.04 -0.05 0.06 0.19 0.04 0.20 10 6 -0.00 0.05 0.01 -0.00 -0.03 0.00 -0.07 -0.04 0.06 11 6 -0.01 0.04 -0.01 -0.01 -0.05 -0.04 -0.02 -0.01 0.09 12 6 -0.00 0.05 0.01 0.04 -0.07 0.03 -0.12 -0.03 0.05 13 6 -0.00 0.05 0.02 -0.01 -0.01 0.01 -0.07 -0.07 0.03 14 6 -0.04 0.05 -0.02 -0.02 -0.02 -0.07 -0.10 -0.09 0.15 15 6 -0.00 -0.00 -0.02 -0.01 -0.04 -0.05 0.03 0.04 -0.01 16 6 0.01 0.02 0.02 -0.03 0.08 0.03 -0.11 -0.03 0.01 17 6 -0.01 0.05 0.02 0.01 -0.11 -0.01 -0.03 -0.10 0.01 18 6 0.03 -0.18 -0.04 -0.03 0.03 -0.05 0.05 0.01 -0.11 19 6 0.02 -0.03 0.02 -0.03 0.09 0.04 -0.11 0.02 -0.02 20 6 -0.01 0.02 0.02 0.01 -0.11 -0.01 -0.02 -0.06 -0.02 21 6 -0.05 0.00 -0.03 -0.09 -0.21 -0.12 -0.05 0.09 0.01 22 6 -0.00 0.01 -0.02 -0.04 0.11 -0.04 0.11 -0.03 -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 -0.02 0.04 -0.04 0.05 0.00 -0.11 25 6 -0.03 0.02 -0.01 0.16 0.03 0.11 0.04 0.05 -0.00 26 6 0.04 -0.25 -0.03 -0.03 0.02 -0.02 0.03 0.00 -0.07 27 6 0.07 -0.28 -0.04 -0.01 0.05 -0.03 0.10 0.01 -0.10 28 6 0.03 -0.15 -0.01 -0.02 0.01 -0.00 0.04 0.00 -0.02 29 6 0.06 -0.18 -0.02 0.01 0.05 -0.01 0.13 0.01 -0.06 30 6 0.03 -0.07 0.00 -0.00 0.02 0.00 0.10 0.01 -0.01 31 6 -0.02 0.19 0.05 0.02 -0.01 0.03 0.14 0.03 0.08 32 1 -0.01 0.04 -0.01 -0.01 -0.07 -0.05 0.04 0.03 0.17 33 1 -0.01 0.06 0.01 0.04 -0.07 0.00 -0.12 -0.04 0.10 34 1 -0.00 0.05 0.01 0.06 -0.08 0.03 -0.18 -0.01 0.03 35 1 -0.05 0.05 -0.03 -0.03 0.00 -0.06 -0.20 -0.12 0.05 36 1 -0.05 0.07 -0.01 -0.03 -0.01 -0.06 -0.13 -0.18 0.27 37 1 -0.05 0.04 -0.04 -0.01 -0.03 -0.09 -0.02 -0.05 0.18 38 1 0.00 0.06 0.02 0.04 0.01 0.06 -0.08 -0.05 0.05 39 1 -0.03 0.08 0.02 0.03 -0.18 -0.02 0.00 -0.14 0.03 40 1 0.03 -0.06 0.02 -0.05 0.17 0.05 -0.14 0.07 -0.02 41 1 -0.02 0.02 0.03 0.03 -0.19 -0.03 0.01 -0.07 -0.03 42 1 -0.06 -0.01 -0.05 -0.24 -0.35 -0.27 -0.08 0.13 0.01 43 1 -0.02 0.08 -0.01 -0.06 0.19 -0.03 0.15 -0.06 -0.13 44 1 -0.02 0.03 -0.01 0.27 0.12 0.20 0.10 0.06 -0.01 45 1 0.04 -0.28 -0.04 -0.04 0.00 -0.02 -0.01 0.00 -0.07 46 1 0.08 -0.32 -0.06 0.00 0.07 -0.04 0.13 0.01 -0.14 47 1 0.01 -0.09 0.01 -0.03 -0.01 0.01 0.02 0.00 0.02 48 1 0.06 -0.14 -0.02 0.02 0.06 -0.01 0.17 0.02 -0.05 10 11 12 A A A Frequencies -- 90.2360 117.0339 137.0955 Red. masses -- 5.6027 4.1357 7.8963 Frc consts -- 0.0269 0.0334 0.0874 IR Inten -- 3.0964 3.9009 6.5802 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 0.07 0.05 0.05 5 7 -0.09 -0.02 -0.05 -0.01 0.01 -0.06 -0.08 0.01 -0.03 6 7 0.06 0.07 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 0.05 -0.05 0.04 -0.00 8 7 0.01 0.09 0.03 -0.04 -0.03 0.10 -0.03 0.08 0.01 9 7 -0.08 0.08 -0.17 -0.00 0.02 0.01 0.09 -0.04 0.36 10 6 -0.03 -0.03 -0.05 0.02 0.00 -0.08 0.04 0.02 0.01 11 6 0.07 0.02 -0.04 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.09 -0.02 -0.05 0.04 0.05 -0.12 -0.05 0.04 0.01 13 6 -0.02 -0.10 -0.05 0.02 0.01 -0.08 0.08 -0.04 -0.03 14 6 0.21 0.08 -0.07 -0.09 -0.17 0.20 0.12 0.08 -0.05 15 6 0.04 0.07 0.03 -0.01 0.04 0.03 -0.03 -0.02 0.06 16 6 -0.03 -0.03 -0.02 0.05 -0.01 -0.06 0.10 -0.04 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.03 -0.06 0.10 -0.13 -0.05 18 6 0.05 0.00 0.08 -0.00 0.01 0.01 -0.04 -0.03 -0.01 19 6 -0.05 0.05 0.01 0.04 -0.03 -0.02 0.09 0.01 0.03 20 6 -0.03 -0.14 -0.04 -0.04 0.03 -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 -0.02 22 6 0.03 -0.06 0.07 0.01 -0.02 0.01 0.00 -0.02 0.00 23 6 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.01 0.03 24 6 0.06 -0.03 0.08 -0.00 0.00 0.00 -0.09 -0.02 -0.08 25 6 0.05 0.13 0.08 -0.03 0.13 0.14 -0.02 0.08 0.02 26 6 0.08 -0.03 0.05 -0.00 -0.00 0.00 -0.08 -0.00 -0.10 27 6 0.03 -0.05 0.08 -0.00 -0.01 0.00 -0.14 -0.02 -0.08 28 6 0.07 -0.03 0.02 -0.00 -0.01 0.00 -0.11 0.01 -0.14 29 6 0.02 -0.06 0.04 -0.00 -0.02 0.00 -0.16 0.00 -0.13 30 6 0.03 -0.04 0.02 -0.00 -0.01 -0.00 -0.15 0.01 -0.14 31 6 -0.01 0.02 -0.06 -0.00 -0.00 0.00 -0.08 -0.01 0.00 32 1 0.06 -0.05 -0.09 -0.02 0.15 0.13 -0.04 -0.04 -0.06 33 1 -0.09 -0.01 -0.02 0.03 0.08 -0.19 -0.07 0.08 0.04 34 1 -0.10 -0.03 -0.06 0.12 0.04 -0.10 -0.07 0.04 0.00 35 1 0.26 0.14 0.01 -0.12 -0.31 0.08 0.21 0.14 0.06 36 1 0.26 0.05 -0.17 -0.12 -0.23 0.27 0.17 0.12 -0.17 37 1 0.24 0.08 -0.08 -0.09 -0.13 0.33 0.09 0.06 -0.07 38 1 -0.09 0.02 -0.03 0.05 -0.07 -0.16 0.03 0.03 0.03 39 1 -0.01 -0.26 -0.08 -0.05 0.05 -0.08 0.11 -0.18 -0.06 40 1 -0.06 0.14 0.04 0.07 -0.05 -0.00 0.09 0.06 0.05 41 1 -0.03 -0.19 -0.05 -0.07 0.06 -0.00 0.08 -0.19 -0.03 42 1 -0.14 -0.06 -0.10 -0.04 -0.22 -0.10 -0.09 0.03 -0.04 43 1 0.02 -0.13 0.08 0.03 -0.05 -0.00 0.03 -0.02 -0.02 44 1 0.13 0.20 0.15 -0.03 0.22 0.25 0.01 0.11 0.04 45 1 0.10 -0.01 0.06 -0.00 0.00 0.00 -0.06 -0.00 -0.10 46 1 0.02 -0.06 0.10 -0.00 -0.01 0.00 -0.16 -0.03 -0.05 47 1 0.08 -0.02 -0.00 -0.00 -0.01 -0.00 -0.09 0.02 -0.17 48 1 -0.01 -0.07 0.04 -0.00 -0.02 -0.00 -0.19 -0.00 -0.13 13 14 15 A A A Frequencies -- 143.2778 156.3656 187.2774 Red. masses -- 8.1521 6.1574 6.6856 Frc consts -- 0.0986 0.0887 0.1382 IR Inten -- 6.4061 3.6067 0.1967 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.04 0.05 0.05 0.10 -0.02 0.06 0.00 2 9 -0.06 0.02 0.00 -0.11 0.07 0.00 -0.03 -0.19 -0.03 3 9 -0.03 -0.05 -0.05 -0.06 -0.10 -0.06 -0.06 0.13 -0.02 4 8 -0.05 -0.04 -0.05 -0.06 -0.06 -0.08 -0.10 0.09 -0.06 5 7 0.11 -0.02 0.04 0.04 -0.00 -0.03 0.23 0.14 0.10 6 7 -0.07 0.29 0.07 0.04 -0.12 0.07 -0.01 0.06 0.01 7 7 0.07 -0.05 0.01 0.02 0.02 -0.01 0.10 0.09 0.03 8 7 0.05 -0.10 -0.00 0.01 -0.05 0.03 -0.01 -0.15 -0.03 9 7 0.01 0.23 0.19 0.11 -0.13 0.11 0.00 -0.05 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 0.08 -0.04 -0.01 0.04 -0.00 -0.06 0.14 0.07 -0.00 13 6 -0.04 0.02 0.01 -0.06 0.01 -0.01 -0.04 0.02 0.03 14 6 0.16 0.02 0.01 0.20 0.05 -0.01 -0.07 0.06 0.06 15 6 -0.02 0.10 0.06 0.02 0.00 0.09 -0.02 0.11 0.01 16 6 -0.05 0.01 -0.00 -0.08 0.03 -0.01 -0.03 -0.06 -0.00 17 6 -0.05 0.07 0.02 -0.10 0.11 0.02 0.00 -0.14 -0.01 18 6 -0.05 0.25 0.04 0.06 -0.16 0.03 0.01 -0.05 0.00 19 6 -0.04 -0.01 -0.02 -0.07 -0.00 -0.03 -0.04 -0.05 -0.03 20 6 -0.05 0.07 0.01 -0.10 0.14 0.02 0.03 -0.21 -0.05 21 6 0.10 -0.06 0.03 0.04 -0.05 -0.01 0.17 -0.00 0.06 22 6 -0.00 0.12 0.03 0.08 -0.12 0.04 0.01 -0.10 -0.00 23 6 -0.04 0.01 -0.02 -0.08 0.01 -0.02 -0.03 -0.05 -0.03 24 6 -0.05 0.12 -0.01 0.04 -0.10 -0.01 0.01 -0.06 0.00 25 6 0.03 -0.10 -0.02 -0.00 -0.00 0.02 -0.04 -0.09 -0.04 26 6 -0.01 -0.00 -0.05 0.05 -0.00 -0.04 0.00 -0.03 0.00 27 6 -0.05 -0.01 -0.03 -0.02 -0.02 -0.00 -0.01 -0.03 0.00 28 6 0.01 -0.18 -0.09 -0.00 0.12 -0.07 -0.01 0.04 -0.00 29 6 -0.03 -0.19 -0.08 -0.06 0.10 -0.04 -0.03 0.03 0.00 30 6 -0.01 -0.23 -0.10 -0.04 0.14 -0.07 -0.03 0.06 -0.00 31 6 -0.01 -0.06 -0.02 -0.00 0.05 -0.03 -0.02 0.03 0.00 32 1 -0.00 -0.03 -0.03 -0.01 -0.04 -0.05 -0.01 0.15 0.05 33 1 0.09 -0.08 -0.06 0.05 -0.02 -0.12 0.18 -0.05 -0.07 34 1 0.10 -0.05 -0.01 0.08 0.00 -0.05 0.15 0.07 0.01 35 1 0.25 0.04 0.10 0.40 0.03 0.15 -0.20 0.08 -0.04 36 1 0.21 0.03 -0.12 0.27 0.15 -0.23 -0.10 -0.06 0.19 37 1 0.12 0.02 0.04 0.06 -0.00 0.03 0.06 0.11 0.07 38 1 -0.01 -0.03 -0.03 -0.03 -0.05 -0.09 -0.10 0.10 -0.03 39 1 -0.05 0.09 0.02 -0.12 0.16 0.02 0.02 -0.19 -0.02 40 1 -0.04 -0.04 -0.03 -0.06 -0.05 -0.04 -0.05 -0.03 -0.03 41 1 -0.04 0.10 0.01 -0.10 0.20 0.03 0.07 -0.29 -0.08 42 1 0.13 -0.05 0.05 0.06 -0.08 -0.02 0.25 0.00 0.10 43 1 0.02 0.04 0.01 0.10 -0.13 0.03 0.02 -0.18 -0.01 44 1 -0.01 -0.13 -0.04 -0.03 0.02 0.05 -0.18 -0.17 -0.11 45 1 0.00 0.05 -0.04 0.09 -0.03 -0.04 0.01 -0.03 0.00 46 1 -0.08 0.03 -0.00 -0.03 -0.07 0.02 -0.01 -0.05 0.01 47 1 0.04 -0.23 -0.12 0.01 0.17 -0.09 -0.01 0.06 -0.01 48 1 -0.04 -0.25 -0.09 -0.11 0.13 -0.04 -0.04 0.04 0.00 16 17 18 A A A Frequencies -- 201.1420 211.4802 222.0887 Red. masses -- 4.2162 2.8003 1.6346 Frc consts -- 0.1005 0.0738 0.0475 IR Inten -- 4.4351 3.0045 0.7891 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.00 0.06 0.02 0.03 0.02 0.02 0.00 2 9 -0.10 -0.07 0.12 0.05 0.00 -0.04 -0.01 0.02 0.03 3 9 0.07 0.06 -0.10 -0.02 -0.01 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.09 -0.05 0.02 -0.00 0.02 -0.01 -0.02 -0.01 5 7 0.02 0.07 -0.11 0.01 0.00 0.04 -0.00 -0.01 -0.03 6 7 -0.01 -0.06 -0.02 -0.08 0.02 -0.02 -0.03 0.03 -0.02 7 7 -0.04 0.15 -0.06 0.02 -0.03 0.03 -0.01 0.01 -0.02 8 7 -0.04 -0.00 0.04 0.00 -0.01 -0.01 0.01 -0.00 0.01 9 7 -0.03 0.02 -0.03 -0.07 -0.02 -0.09 -0.05 -0.02 -0.02 10 6 0.02 -0.02 0.04 -0.01 0.01 -0.00 0.00 -0.02 0.00 11 6 0.00 -0.04 0.00 -0.03 0.01 0.04 0.01 -0.01 0.01 12 6 0.07 0.09 -0.07 -0.01 -0.01 0.02 0.01 0.00 -0.02 13 6 0.00 -0.04 0.12 -0.00 0.02 -0.04 0.01 -0.02 0.02 14 6 0.01 0.04 -0.06 0.10 0.01 0.05 0.08 0.01 -0.00 15 6 0.00 -0.08 -0.00 -0.04 0.03 0.05 -0.01 0.04 0.01 16 6 -0.03 -0.06 0.10 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 0.01 0.05 -0.02 -0.02 -0.02 0.02 0.04 0.02 21 6 0.02 -0.02 -0.05 0.00 0.01 0.02 0.01 -0.02 -0.01 22 6 -0.01 0.06 -0.02 0.05 -0.02 -0.07 0.02 -0.03 -0.04 23 6 0.05 0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 24 6 -0.02 0.03 -0.02 -0.05 -0.01 -0.09 -0.03 -0.02 -0.04 25 6 -0.08 0.11 0.04 0.01 -0.03 -0.01 -0.00 0.01 0.01 26 6 -0.03 0.01 -0.00 -0.11 -0.03 -0.02 -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 0.09 -0.03 0.00 0.05 32 1 -0.01 -0.06 -0.02 -0.06 0.01 0.01 0.02 -0.04 -0.01 33 1 0.07 0.11 -0.13 -0.01 -0.03 0.03 0.01 0.01 -0.04 34 1 0.10 0.16 -0.02 -0.01 -0.03 0.01 0.03 0.02 -0.01 35 1 0.32 -0.07 0.13 0.49 -0.15 0.28 -0.32 0.29 -0.18 36 1 0.06 0.37 -0.31 0.20 0.31 -0.30 0.04 -0.44 0.27 37 1 -0.34 -0.10 -0.05 -0.28 -0.11 0.17 0.60 0.21 -0.10 38 1 -0.03 -0.10 -0.10 0.03 -0.00 0.01 -0.00 -0.02 -0.01 39 1 0.10 -0.03 0.15 -0.02 -0.01 -0.05 0.02 0.02 0.04 40 1 -0.06 -0.05 -0.03 0.02 0.02 0.01 0.00 -0.04 -0.01 41 1 0.13 0.03 0.04 -0.03 -0.04 -0.02 0.02 0.07 0.03 42 1 0.07 -0.11 -0.07 -0.01 0.03 0.03 0.01 -0.04 -0.02 43 1 -0.01 0.12 -0.02 0.10 -0.05 -0.12 0.04 -0.05 -0.06 44 1 -0.13 0.16 0.10 0.02 -0.05 -0.03 -0.00 0.03 0.03 45 1 -0.06 0.01 -0.00 -0.19 -0.04 -0.02 -0.10 -0.03 -0.01 46 1 0.02 0.04 -0.04 0.06 0.01 -0.14 0.01 -0.01 -0.06 47 1 -0.03 -0.04 0.05 -0.11 -0.02 0.15 -0.06 -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 -- 238.2801 239.6956 278.8403 Red. masses -- 5.5661 5.8743 6.7006 Frc consts -- 0.1862 0.1989 0.3070 IR Inten -- 0.7013 0.3643 0.4324 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 0.11 -0.09 -0.07 0.01 0.01 -0.01 4 8 0.02 -0.04 0.01 -0.04 -0.00 -0.05 0.02 -0.11 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 -0.09 0.03 0.02 0.17 -0.05 -0.11 0.20 0.06 7 7 -0.01 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 -0.01 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 0.10 -0.07 15 6 -0.00 -0.09 0.05 0.01 0.16 -0.08 -0.07 0.02 0.05 16 6 -0.04 0.13 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 -0.02 0.08 0.03 0.04 0.01 -0.01 -0.00 21 6 0.02 -0.00 -0.01 -0.04 -0.02 -0.01 -0.00 -0.03 -0.01 22 6 0.03 0.06 0.01 -0.04 -0.11 -0.03 -0.07 0.18 0.04 23 6 -0.06 0.11 0.02 0.05 0.10 0.04 0.01 -0.01 0.00 24 6 -0.01 0.03 -0.02 0.02 -0.06 0.02 0.01 -0.12 -0.03 25 6 -0.03 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 0.07 0.02 -0.06 -0.07 0.00 33 1 0.01 -0.01 -0.00 -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 0.33 -0.34 0.15 -0.13 0.20 -0.04 36 1 -0.07 -0.14 0.12 0.16 -0.03 -0.07 -0.12 0.19 -0.05 37 1 0.25 0.14 -0.22 -0.11 -0.14 0.32 -0.12 0.06 -0.22 38 1 0.02 -0.04 -0.03 -0.04 -0.00 -0.03 0.07 -0.11 -0.04 39 1 -0.02 -0.10 -0.06 0.10 -0.05 0.09 0.01 -0.01 -0.01 40 1 -0.09 0.40 0.10 -0.06 0.25 0.07 0.00 -0.01 -0.00 41 1 0.02 -0.26 -0.07 0.11 -0.08 0.01 0.00 -0.02 -0.00 42 1 0.04 -0.02 -0.01 -0.07 -0.01 -0.02 -0.00 -0.05 -0.02 43 1 0.04 0.14 -0.00 -0.06 -0.25 -0.01 -0.06 0.16 0.03 44 1 -0.06 0.04 0.02 0.08 0.00 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 -0.09 0.04 0.13 -0.31 -0.08 47 1 -0.01 -0.03 0.03 0.00 0.05 -0.03 -0.00 0.03 0.01 48 1 0.04 -0.01 0.00 -0.07 0.01 -0.00 0.05 -0.01 -0.01 22 23 24 A A A Frequencies -- 285.2435 289.1956 302.5855 Red. masses -- 8.1686 4.0971 7.8247 Frc consts -- 0.3916 0.2019 0.4221 IR Inten -- 0.7687 0.1774 4.9566 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.04 -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 -0.04 -0.01 3 9 -0.05 -0.03 0.03 -0.04 -0.01 0.03 -0.10 -0.05 0.14 4 8 -0.00 0.13 -0.01 0.07 0.05 0.09 0.39 -0.15 0.22 5 7 0.00 -0.00 -0.01 0.06 0.12 0.05 0.05 0.01 -0.12 6 7 0.15 0.01 -0.06 0.00 -0.07 -0.03 0.02 0.13 -0.03 7 7 -0.00 0.01 -0.01 0.00 0.11 0.02 -0.01 0.07 -0.09 8 7 0.00 0.00 -0.00 -0.06 0.00 -0.02 0.01 -0.05 0.06 9 7 -0.19 -0.12 0.11 0.04 -0.02 -0.02 -0.03 -0.00 0.02 10 6 0.05 0.03 -0.03 0.01 0.00 0.02 0.06 -0.03 0.07 11 6 0.11 0.03 -0.04 0.01 -0.04 -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 -0.03 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 -0.00 -0.01 19 6 -0.01 0.02 -0.02 -0.01 -0.00 -0.02 -0.00 0.01 -0.05 20 6 -0.03 0.01 -0.00 -0.02 -0.00 -0.01 -0.04 -0.03 -0.03 21 6 0.01 0.00 -0.01 0.03 0.08 0.03 0.07 -0.08 -0.05 22 6 0.12 0.26 -0.00 -0.10 0.13 0.01 0.02 -0.14 -0.03 23 6 -0.04 0.01 -0.01 -0.03 -0.01 -0.01 -0.06 -0.02 -0.03 24 6 0.05 -0.04 0.03 -0.00 -0.02 -0.01 0.02 -0.00 0.02 25 6 -0.01 0.00 -0.01 -0.07 0.03 -0.03 -0.04 0.05 0.04 26 6 0.00 -0.12 0.08 0.01 -0.04 -0.02 0.01 0.01 0.03 27 6 -0.08 -0.13 0.03 0.02 -0.04 -0.01 -0.02 0.00 0.03 28 6 -0.06 -0.01 0.07 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.14 -0.04 0.02 0.02 -0.00 -0.01 -0.03 -0.00 0.00 30 6 -0.20 0.07 0.07 0.02 0.05 -0.01 -0.03 -0.02 -0.00 31 6 -0.23 0.05 0.08 0.03 0.05 -0.01 -0.03 -0.02 -0.00 32 1 0.13 0.08 0.01 0.00 -0.05 -0.02 0.07 -0.07 0.07 33 1 -0.00 -0.01 0.07 0.01 -0.03 0.08 0.00 -0.05 0.13 34 1 -0.05 -0.03 -0.03 -0.07 0.08 0.04 -0.15 0.08 0.01 35 1 -0.03 -0.19 -0.06 0.25 -0.16 0.10 0.00 0.15 0.03 36 1 -0.11 0.12 0.04 0.31 -0.42 0.01 -0.04 0.23 -0.07 37 1 -0.23 -0.10 0.02 0.40 -0.04 0.28 -0.11 0.04 -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 -0.08 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 -- 315.9086 337.2047 366.0695 Red. masses -- 7.6198 7.2231 5.4275 Frc consts -- 0.4480 0.4839 0.4285 IR Inten -- 1.2544 12.2766 4.3510 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 -0.23 -0.07 0.08 0.25 0.10 -0.06 0.05 -0.04 -0.01 3 9 0.01 -0.03 0.13 -0.02 0.02 -0.19 -0.09 0.10 -0.15 4 8 0.01 0.37 -0.01 -0.07 0.19 0.25 0.13 0.02 -0.01 5 7 -0.01 -0.12 -0.17 0.09 -0.02 -0.19 -0.10 -0.12 -0.04 6 7 -0.07 -0.03 0.06 -0.00 0.03 -0.01 0.02 -0.06 -0.01 7 7 -0.02 -0.06 -0.12 -0.00 0.07 -0.16 -0.03 -0.13 -0.02 8 7 0.09 -0.04 0.06 0.05 -0.08 0.07 0.05 0.03 0.01 9 7 0.05 0.01 -0.05 -0.00 -0.00 0.01 -0.00 0.00 0.00 10 6 0.08 0.09 -0.10 -0.08 -0.07 0.11 0.07 0.09 0.00 11 6 -0.00 0.07 -0.07 -0.00 -0.05 0.02 -0.01 0.07 0.02 12 6 -0.01 -0.07 -0.05 -0.06 -0.06 0.05 0.13 0.08 -0.02 13 6 0.06 0.02 0.00 -0.05 -0.08 -0.01 -0.03 0.20 0.08 14 6 -0.03 -0.06 0.03 -0.01 -0.04 0.02 0.06 0.03 0.07 15 6 -0.05 -0.03 0.07 0.00 0.01 -0.01 0.01 0.00 -0.00 16 6 0.03 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.04 -0.04 0.01 -0.09 0.11 0.08 18 6 -0.04 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.04 -0.04 -0.09 -0.02 0.08 -0.06 -0.05 0.05 20 6 0.03 0.00 -0.03 -0.06 0.02 0.08 -0.03 -0.20 0.05 21 6 0.06 -0.14 -0.08 0.14 -0.12 -0.09 -0.07 -0.07 -0.03 22 6 -0.03 0.02 0.03 0.01 -0.03 -0.01 -0.02 0.06 0.00 23 6 0.04 0.01 -0.01 -0.07 -0.00 0.05 -0.09 -0.13 0.02 24 6 -0.04 -0.00 -0.06 0.01 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.03 0.01 0.03 -0.03 0.05 0.03 0.07 -0.01 0.03 26 6 -0.04 -0.01 -0.06 0.01 0.00 0.01 -0.00 0.00 -0.00 27 6 0.03 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 30 6 0.06 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 31 6 0.08 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 32 1 -0.12 0.19 -0.09 0.05 -0.09 0.04 -0.03 0.11 0.02 33 1 -0.03 -0.08 0.15 -0.02 -0.19 0.09 0.09 0.29 -0.19 34 1 -0.19 -0.11 -0.13 -0.21 0.16 0.10 0.35 0.04 0.04 35 1 -0.04 -0.17 -0.04 0.07 -0.09 0.05 0.06 0.05 0.07 36 1 -0.04 -0.09 0.07 0.00 0.05 -0.04 0.09 -0.07 0.05 37 1 -0.05 -0.04 0.13 -0.11 -0.08 0.03 0.14 0.08 0.14 38 1 -0.10 0.36 0.17 -0.27 0.14 0.27 0.23 0.04 -0.01 39 1 0.04 0.04 0.03 -0.05 -0.02 -0.00 -0.14 0.18 0.06 40 1 0.05 0.06 -0.03 -0.08 -0.00 0.11 -0.00 -0.07 0.10 41 1 0.06 -0.00 -0.04 -0.10 0.04 0.10 -0.01 -0.31 0.02 42 1 0.09 -0.22 -0.12 0.24 -0.25 -0.12 -0.13 -0.08 -0.07 43 1 -0.02 0.04 0.02 0.01 -0.06 -0.01 -0.04 0.12 0.02 44 1 0.04 0.08 0.11 -0.11 0.13 0.12 0.16 0.04 0.06 45 1 -0.06 -0.02 -0.06 0.01 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 -- 392.0962 403.1922 405.9628 Red. masses -- 6.3436 4.8803 3.0581 Frc consts -- 0.5746 0.4674 0.2969 IR Inten -- 0.8670 5.4816 0.3176 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 0.15 -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 -0.03 -0.01 0.03 0.01 18 6 0.01 0.03 0.04 0.01 -0.03 0.01 0.00 -0.00 -0.00 19 6 -0.04 -0.02 0.09 -0.01 0.02 0.01 0.00 -0.00 0.00 20 6 -0.09 0.04 0.15 -0.05 0.16 0.06 0.01 -0.03 -0.01 21 6 -0.03 0.10 0.05 -0.00 -0.03 0.01 0.00 0.01 0.00 22 6 0.03 -0.09 0.04 -0.06 0.08 0.03 0.01 -0.03 -0.01 23 6 -0.11 0.01 0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.01 -0.05 -0.01 -0.02 -0.03 0.00 0.01 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 -0.00 -0.04 -0.02 -0.05 -0.03 0.04 -0.20 -0.02 27 6 0.00 -0.01 -0.06 -0.01 0.07 -0.03 -0.04 0.21 0.03 28 6 -0.03 -0.03 0.00 -0.04 0.07 0.00 -0.04 0.21 0.02 29 6 0.02 0.01 -0.02 0.02 -0.04 -0.02 0.04 -0.20 -0.02 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.02 -0.00 -0.01 -0.00 32 1 0.00 0.00 -0.18 0.03 0.21 0.17 -0.01 -0.03 -0.03 33 1 0.01 0.02 0.01 0.04 0.10 -0.15 -0.01 -0.03 0.04 34 1 0.02 -0.10 -0.09 0.18 0.03 0.01 -0.05 -0.01 -0.01 35 1 -0.11 -0.28 -0.26 -0.00 0.27 0.20 -0.00 -0.05 -0.04 36 1 -0.13 -0.08 -0.01 -0.01 0.26 0.14 -0.00 -0.04 -0.02 37 1 -0.14 -0.16 -0.09 -0.01 0.19 0.09 -0.00 -0.04 -0.02 38 1 0.24 0.08 -0.01 -0.00 0.00 -0.05 0.01 -0.00 0.01 39 1 -0.09 -0.15 -0.04 0.04 -0.29 -0.08 -0.01 0.05 0.01 40 1 0.05 -0.02 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.14 0.10 0.18 -0.06 0.25 0.08 0.00 -0.04 -0.01 42 1 -0.05 0.17 0.08 -0.02 -0.02 0.00 0.01 0.01 0.00 43 1 0.04 -0.17 0.03 -0.11 0.16 0.06 0.01 0.01 -0.01 44 1 -0.03 -0.06 -0.09 0.06 -0.03 0.01 -0.01 0.00 -0.00 45 1 -0.08 -0.00 -0.05 -0.03 -0.12 -0.04 0.10 -0.45 -0.04 46 1 0.03 -0.03 -0.10 -0.02 0.15 -0.04 -0.08 0.42 0.05 47 1 -0.05 -0.05 0.03 -0.06 0.13 0.03 -0.08 0.43 0.04 48 1 0.06 0.01 -0.02 0.05 -0.08 -0.02 0.08 -0.45 -0.04 31 32 33 A A A Frequencies -- 425.6544 447.2992 466.2089 Red. masses -- 2.5087 5.5663 5.0088 Frc consts -- 0.2678 0.6562 0.6414 IR Inten -- 3.2820 0.5028 1.6273 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.01 -0.08 -0.02 -0.03 -0.02 0.03 -0.02 2 9 0.00 -0.01 -0.04 0.03 0.02 -0.03 -0.00 0.01 -0.01 3 9 -0.05 -0.04 0.06 -0.02 0.02 0.03 -0.00 0.00 -0.01 4 8 -0.06 0.05 0.09 -0.06 -0.07 -0.00 -0.02 -0.00 -0.03 5 7 -0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.04 0.01 0.20 0.03 0.13 0.04 -0.12 -0.01 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.00 0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.00 -0.06 0.00 -0.03 0.02 -0.11 -0.01 10 6 0.01 -0.03 0.08 0.01 -0.03 0.05 0.01 0.01 -0.00 11 6 0.03 -0.07 -0.02 0.13 0.01 -0.01 0.01 0.02 0.04 12 6 0.18 0.10 0.00 -0.04 -0.02 0.05 -0.02 -0.01 0.01 13 6 0.01 -0.03 0.03 -0.00 0.01 0.02 0.01 -0.01 -0.01 14 6 -0.00 -0.07 -0.05 -0.02 -0.00 -0.01 0.01 0.05 0.05 15 6 0.01 -0.04 -0.00 0.13 0.04 -0.01 0.03 -0.06 -0.00 16 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 17 6 0.03 -0.04 0.01 -0.01 0.11 0.04 -0.00 0.02 0.00 18 6 0.00 0.02 0.01 0.12 -0.01 0.17 -0.00 0.06 0.02 19 6 -0.02 0.01 -0.06 -0.01 0.03 -0.02 0.00 0.01 0.01 20 6 0.01 0.04 -0.03 0.03 -0.07 -0.04 -0.00 -0.01 0.01 21 6 -0.05 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 22 6 0.01 -0.06 0.01 -0.00 0.00 0.20 0.02 -0.15 -0.01 23 6 -0.02 0.04 -0.05 0.01 -0.06 -0.04 -0.00 -0.02 0.00 24 6 -0.01 0.02 -0.01 -0.02 -0.02 -0.16 -0.06 0.32 0.02 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.01 -0.01 -0.11 -0.01 -0.13 -0.01 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.01 0.02 -0.20 -0.01 0.03 -0.01 28 6 -0.01 -0.01 -0.00 -0.08 0.00 0.01 0.03 -0.18 -0.02 29 6 0.01 -0.02 -0.01 0.06 0.04 -0.09 0.04 -0.19 -0.03 30 6 -0.00 0.01 0.00 -0.01 -0.02 0.03 -0.02 0.11 0.01 31 6 -0.00 0.02 0.01 0.03 -0.04 0.14 -0.05 0.28 0.04 32 1 0.04 -0.10 -0.02 0.21 -0.03 0.04 -0.00 0.05 0.05 33 1 0.16 0.31 -0.44 -0.04 -0.07 0.17 -0.03 -0.04 0.10 34 1 0.58 0.23 0.21 -0.17 -0.01 0.01 -0.10 -0.04 -0.04 35 1 -0.00 -0.09 -0.06 -0.07 -0.08 -0.09 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 0.22 0.06 -0.02 0.05 0.00 40 1 -0.04 -0.00 -0.09 -0.05 0.11 -0.01 0.01 0.04 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 -0.24 -0.01 -0.14 0.03 -0.21 -0.03 46 1 0.00 -0.01 -0.02 0.03 0.05 -0.27 0.04 -0.19 -0.03 47 1 -0.01 -0.02 0.00 -0.13 0.01 0.07 0.09 -0.48 -0.04 48 1 0.02 -0.04 -0.01 0.18 0.09 -0.07 0.11 -0.48 -0.05 34 35 36 A A A Frequencies -- 478.3733 517.0972 528.6258 Red. masses -- 3.0275 6.1142 4.6816 Frc consts -- 0.4082 0.9632 0.7708 IR Inten -- 12.6889 7.2308 17.3889 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.02 2 9 0.02 -0.04 -0.01 0.22 -0.00 0.23 -0.02 -0.04 0.09 3 9 0.00 -0.02 0.00 -0.16 -0.04 0.02 0.18 0.03 0.02 4 8 0.00 -0.03 -0.00 0.07 0.01 -0.02 0.08 0.03 0.13 5 7 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 -0.01 0.02 -0.00 -0.02 -0.01 0.05 -0.06 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.04 -0.02 0.01 10 6 -0.01 0.03 0.01 0.00 0.02 -0.05 -0.17 -0.04 -0.07 11 6 -0.01 0.01 -0.04 -0.00 0.04 -0.03 -0.08 0.02 -0.03 12 6 -0.02 -0.00 0.04 -0.04 -0.03 -0.03 0.00 -0.01 -0.15 13 6 -0.05 0.19 0.05 -0.06 -0.04 0.10 -0.17 -0.01 -0.09 14 6 0.01 -0.03 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 0.11 -0.01 16 6 -0.05 0.21 0.05 0.00 -0.04 0.19 -0.06 -0.01 0.08 17 6 0.04 -0.17 -0.04 -0.07 -0.05 0.10 -0.08 0.01 -0.14 18 6 0.02 0.00 0.03 -0.00 -0.01 -0.01 0.05 -0.04 0.05 19 6 0.03 -0.14 -0.04 0.02 0.05 -0.18 -0.03 -0.03 0.07 20 6 -0.02 0.09 0.02 -0.02 0.06 -0.23 -0.07 0.01 -0.10 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 -0.00 0.03 -0.00 0.01 -0.01 0.02 0.03 0.06 23 6 -0.02 0.11 0.02 -0.05 0.05 -0.24 0.11 0.02 0.04 24 6 -0.00 0.02 -0.02 -0.00 0.01 0.00 0.02 0.03 -0.03 25 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.00 29 6 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.02 -0.04 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 31 6 -0.00 0.01 0.02 -0.00 0.01 -0.00 -0.03 0.03 0.05 32 1 0.00 -0.01 -0.04 -0.01 0.05 -0.03 -0.03 -0.02 -0.01 33 1 -0.03 -0.03 0.16 -0.04 -0.06 0.08 0.04 0.01 -0.58 34 1 -0.13 -0.02 -0.00 -0.11 -0.07 -0.08 0.36 0.07 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.02 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 -0.00 -0.02 0.01 0.02 -0.04 -0.07 37 1 0.02 -0.01 0.03 -0.01 0.01 0.04 -0.00 0.01 0.03 38 1 -0.20 -0.10 -0.22 0.35 0.10 0.15 0.20 0.06 0.19 39 1 0.12 -0.54 -0.13 0.08 -0.04 0.24 -0.01 0.00 -0.07 40 1 0.11 -0.54 -0.14 -0.20 0.04 -0.38 -0.13 -0.05 -0.04 41 1 0.01 -0.01 -0.01 0.23 0.14 -0.31 -0.25 -0.04 -0.05 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 -0.00 0.04 0.03 43 1 -0.01 0.00 0.05 0.00 0.04 -0.01 -0.04 0.10 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.01 0.01 -0.03 -0.02 45 1 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.02 46 1 0.00 -0.01 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.04 47 1 -0.00 -0.03 0.00 0.00 -0.02 -0.00 0.04 -0.05 -0.02 48 1 0.03 -0.02 -0.01 -0.00 -0.02 0.00 0.07 -0.03 -0.04 37 38 39 A A A Frequencies -- 540.7003 550.5573 568.7541 Red. masses -- 8.8623 1.2134 4.9170 Frc consts -- 1.5265 0.2167 0.9371 IR Inten -- 12.0512 162.8345 17.6611 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.04 -0.15 0.00 0.01 -0.02 0.00 -0.04 0.06 2 9 -0.00 -0.01 0.01 -0.00 0.00 -0.03 0.01 0.03 -0.08 3 9 0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 4 8 0.01 0.00 0.01 -0.04 -0.00 -0.04 0.01 -0.04 -0.00 5 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.01 6 7 0.04 -0.00 0.04 0.00 0.01 0.01 0.00 -0.01 -0.04 7 7 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 9 7 0.28 0.07 -0.15 -0.01 0.00 -0.00 0.04 -0.11 -0.01 10 6 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.03 0.06 -0.09 12 6 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 0.01 0.02 13 6 -0.02 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.02 0.04 14 6 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.04 -0.05 15 6 0.01 0.02 -0.01 0.00 -0.04 0.00 -0.02 0.18 -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 -0.05 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 -0.02 0.01 -0.06 0.33 0.00 32 1 0.02 -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 0.02 -0.01 0.02 0.06 34 1 0.04 0.01 0.00 -0.02 -0.02 -0.03 -0.03 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.01 0.04 0.04 -0.01 -0.19 -0.15 36 1 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.04 -0.05 0.02 37 1 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.06 -0.03 0.07 38 1 -0.02 -0.00 -0.00 0.74 0.26 0.58 0.21 0.02 0.07 39 1 -0.00 -0.00 -0.01 0.06 -0.02 0.04 0.08 0.01 0.08 40 1 -0.01 -0.02 -0.01 -0.01 -0.08 -0.01 -0.09 0.02 -0.00 41 1 -0.03 -0.01 -0.01 0.02 0.00 0.02 0.11 0.02 0.03 42 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.02 -0.01 43 1 0.04 0.01 0.15 -0.00 -0.04 0.02 -0.00 0.17 -0.04 44 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.01 45 1 -0.17 -0.03 -0.00 0.00 -0.01 -0.00 -0.09 0.41 0.05 46 1 -0.12 -0.03 0.07 0.00 -0.01 -0.01 -0.08 0.41 0.05 47 1 -0.37 -0.09 0.15 0.00 0.01 -0.00 -0.06 0.21 0.04 48 1 -0.34 -0.08 0.13 0.00 0.01 -0.00 -0.06 0.20 0.04 40 41 42 A A A Frequencies -- 574.8220 578.7710 609.5971 Red. masses -- 7.1186 4.2894 4.5680 Frc consts -- 1.3858 0.8466 1.0001 IR Inten -- 0.6752 7.0584 14.6640 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 -0.04 0.08 -0.03 -0.03 0.09 2 9 -0.00 -0.00 0.01 0.02 0.04 -0.09 -0.05 -0.04 0.10 3 9 -0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.01 0.01 -0.08 4 8 -0.00 0.00 -0.00 0.04 -0.04 0.01 -0.12 -0.07 0.04 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 6 7 -0.02 0.01 -0.03 0.02 -0.07 -0.06 0.05 -0.00 -0.10 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 -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 0.01 -0.03 0.08 11 6 -0.02 -0.01 0.01 0.04 0.11 -0.12 0.11 -0.02 -0.00 12 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.03 0.04 0.10 13 6 0.01 0.00 -0.00 -0.04 -0.03 0.05 0.06 0.05 -0.08 14 6 0.00 0.00 0.00 -0.00 -0.03 -0.06 0.01 -0.02 -0.03 15 6 -0.01 -0.02 -0.01 -0.02 0.22 -0.04 0.06 0.16 -0.05 16 6 0.01 -0.01 -0.00 -0.10 -0.07 -0.03 0.17 0.05 0.00 17 6 -0.00 -0.00 0.00 0.08 -0.00 0.06 -0.10 -0.01 -0.11 18 6 -0.01 0.01 -0.03 0.00 -0.06 -0.03 0.01 -0.06 -0.05 19 6 0.01 0.01 -0.00 -0.11 -0.01 0.02 0.18 0.03 -0.02 20 6 -0.00 -0.00 0.00 0.08 0.01 0.04 -0.13 -0.02 -0.05 21 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 22 6 -0.02 0.00 -0.04 -0.02 0.01 -0.03 -0.04 0.02 -0.06 23 6 -0.01 0.00 -0.00 0.01 0.02 -0.00 -0.03 0.01 0.03 24 6 0.07 -0.02 0.12 -0.04 0.13 0.03 -0.02 0.02 0.01 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 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 -0.02 -0.16 -0.03 0.17 0.01 -0.00 0.03 -0.00 31 6 0.21 0.02 0.51 0.06 -0.18 -0.01 0.02 -0.01 -0.03 32 1 -0.02 0.00 0.01 0.08 0.05 -0.11 0.21 -0.09 0.04 33 1 0.00 0.00 0.02 -0.01 0.01 0.03 0.03 0.07 0.06 34 1 -0.01 -0.00 0.00 -0.03 0.02 0.01 0.06 0.12 0.15 35 1 0.01 0.02 0.02 -0.01 -0.24 -0.18 -0.03 -0.10 -0.10 36 1 0.01 -0.01 -0.02 -0.04 -0.07 0.04 -0.06 0.08 0.08 37 1 0.02 0.01 0.00 -0.07 -0.01 0.13 -0.08 -0.07 -0.06 38 1 -0.03 -0.01 -0.02 0.14 -0.02 -0.04 0.34 0.08 0.37 39 1 -0.01 0.00 -0.00 0.11 0.01 0.11 -0.17 0.01 -0.17 40 1 0.02 0.01 0.01 -0.18 0.03 -0.03 0.31 -0.01 0.09 41 1 0.00 0.00 0.00 0.14 0.02 0.03 -0.23 -0.07 -0.03 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.05 -0.04 43 1 0.02 -0.01 -0.07 -0.01 0.25 -0.05 -0.00 0.19 -0.10 44 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.03 0.02 45 1 0.24 0.08 0.15 0.07 -0.34 -0.01 -0.02 -0.07 0.02 46 1 -0.04 0.02 0.27 0.06 -0.33 -0.01 0.00 -0.06 0.01 47 1 -0.03 0.07 -0.37 0.03 -0.32 -0.04 -0.04 -0.11 0.01 48 1 -0.25 0.02 -0.27 0.01 -0.28 -0.03 -0.03 -0.09 0.00 43 44 45 A A A Frequencies -- 610.5363 626.6527 637.5006 Red. masses -- 5.5737 5.5945 3.6797 Frc consts -- 1.2241 1.2944 0.8811 IR Inten -- 5.4819 12.7395 14.3074 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.02 0.08 -0.05 0.01 0.11 -0.01 -0.01 -0.01 2 9 0.02 -0.05 -0.04 0.02 0.04 0.00 -0.01 0.02 -0.00 3 9 -0.00 0.05 0.03 0.12 -0.01 0.03 -0.05 -0.04 -0.02 4 8 0.03 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 -0.11 0.08 0.04 -0.13 -0.00 0.00 -0.01 7 7 0.03 0.06 0.06 -0.01 -0.02 -0.01 0.05 0.08 0.07 8 7 -0.04 -0.00 -0.03 0.01 0.01 0.01 -0.04 -0.02 -0.04 9 7 0.04 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 0.00 10 6 0.02 -0.12 -0.05 0.01 0.04 -0.00 0.00 -0.10 -0.04 11 6 0.15 -0.03 0.08 0.13 0.05 0.01 0.03 -0.07 0.06 12 6 -0.02 -0.10 -0.14 0.00 0.02 0.01 -0.02 -0.11 -0.12 13 6 -0.00 -0.08 -0.00 -0.12 0.02 -0.00 0.04 0.02 0.02 14 6 0.01 0.05 0.06 0.03 0.04 0.06 -0.01 0.01 0.02 15 6 0.11 0.01 -0.02 0.17 -0.21 -0.11 -0.00 0.09 0.04 16 6 -0.12 0.32 0.08 -0.09 -0.15 0.00 0.04 -0.02 -0.02 17 6 0.02 -0.01 0.02 -0.07 0.06 -0.04 0.02 0.11 0.07 18 6 -0.02 0.02 -0.06 -0.02 0.16 -0.03 0.01 -0.06 -0.01 19 6 -0.05 -0.02 0.00 -0.11 -0.07 0.03 0.05 -0.07 -0.04 20 6 0.02 0.05 0.02 -0.03 -0.06 -0.10 0.06 -0.12 0.02 21 6 0.02 0.06 0.04 -0.01 -0.02 -0.01 0.04 0.08 0.06 22 6 -0.05 -0.01 -0.08 -0.04 -0.05 -0.07 -0.01 0.02 -0.01 23 6 0.06 -0.26 -0.07 0.02 0.22 0.05 -0.08 0.25 0.06 24 6 -0.01 -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 -0.02 0.03 -0.05 -0.06 0.03 -0.01 0.02 0.01 27 6 -0.00 -0.01 0.03 -0.00 -0.03 0.02 0.00 0.01 0.00 28 6 -0.05 -0.01 0.00 -0.07 0.02 0.01 -0.00 -0.01 -0.00 29 6 -0.01 -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 0.19 -0.01 0.12 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 0.11 -0.09 -0.09 -0.05 -0.01 -0.02 0.08 -0.09 -0.08 35 1 -0.06 0.10 0.03 -0.00 -0.02 -0.01 -0.04 0.12 0.06 36 1 -0.07 0.25 0.17 -0.01 0.08 0.13 -0.03 0.13 0.03 37 1 -0.08 -0.04 -0.14 -0.00 0.03 0.07 -0.03 -0.05 -0.16 38 1 -0.17 0.01 0.06 0.04 -0.01 -0.09 -0.19 -0.00 0.04 39 1 0.02 0.05 0.05 0.00 -0.04 -0.02 0.04 -0.03 0.02 40 1 -0.07 -0.07 -0.04 -0.22 -0.18 -0.13 0.16 -0.32 -0.05 41 1 -0.04 0.41 0.10 -0.06 -0.40 -0.15 0.21 -0.51 -0.10 42 1 0.06 0.17 0.12 -0.04 -0.06 -0.04 0.12 0.21 0.17 43 1 0.03 -0.01 -0.14 0.11 -0.35 -0.18 -0.04 0.15 0.01 44 1 -0.03 -0.03 -0.05 0.01 0.00 0.01 -0.04 -0.03 -0.05 45 1 -0.03 0.00 0.03 -0.08 0.08 0.04 0.01 -0.03 0.00 46 1 -0.01 0.01 0.03 -0.02 0.08 0.03 0.01 -0.03 0.00 47 1 -0.06 0.01 0.02 -0.12 0.15 0.05 0.01 -0.06 -0.01 48 1 -0.05 0.01 0.01 -0.08 0.14 0.03 0.01 -0.06 -0.01 46 47 48 A A A Frequencies -- 661.6854 668.1589 686.5439 Red. masses -- 7.5085 4.1167 4.3915 Frc consts -- 1.9369 1.0828 1.2196 IR Inten -- 0.3433 21.9871 9.6516 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.02 2 9 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 3 9 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.01 -0.02 4 8 0.00 0.01 -0.01 0.02 0.04 -0.01 -0.03 -0.03 0.06 5 7 0.02 0.02 0.02 0.17 0.15 0.19 0.00 0.01 0.01 6 7 0.01 0.00 0.07 -0.01 0.03 -0.01 0.06 -0.19 -0.02 7 7 -0.01 -0.01 -0.01 -0.11 -0.06 -0.07 0.05 0.04 0.04 8 7 0.01 0.02 0.01 0.06 0.15 0.09 0.08 0.07 0.08 9 7 0.02 -0.00 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 0.00 -0.06 -0.05 -0.08 -0.01 -0.01 11 6 -0.01 -0.01 0.00 0.03 -0.07 0.06 -0.05 0.06 -0.05 12 6 0.01 -0.00 0.00 0.04 -0.10 -0.05 -0.06 -0.01 -0.08 13 6 -0.00 0.00 0.00 0.01 -0.04 -0.00 0.04 0.00 -0.00 14 6 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.02 0.00 0.04 0.01 0.04 0.03 -0.03 0.11 -0.04 16 6 -0.00 -0.01 -0.00 -0.02 0.04 0.01 0.06 0.03 -0.01 17 6 0.00 -0.00 0.00 0.01 0.04 0.02 0.06 0.01 0.02 18 6 0.01 -0.03 0.02 0.01 -0.08 -0.02 -0.05 0.29 0.05 19 6 -0.01 0.00 0.00 -0.01 -0.03 -0.01 0.07 0.02 -0.02 20 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.05 -0.01 0.06 21 6 -0.02 -0.01 -0.02 -0.14 -0.10 -0.15 -0.04 -0.05 -0.04 22 6 0.01 0.00 0.05 -0.01 0.01 -0.01 0.02 -0.06 0.01 23 6 0.00 -0.00 -0.00 -0.02 0.05 0.01 -0.03 -0.00 0.00 24 6 0.03 0.00 0.07 -0.00 -0.00 -0.00 -0.01 0.04 0.00 25 6 -0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.05 -0.08 -0.07 26 6 -0.18 -0.06 0.29 0.01 0.03 -0.01 0.01 -0.10 -0.01 27 6 0.36 0.07 0.05 -0.03 0.01 0.00 0.02 -0.08 -0.01 28 6 -0.30 -0.06 -0.01 0.02 -0.01 -0.00 -0.02 0.06 0.01 29 6 0.21 0.06 -0.25 -0.01 -0.02 0.01 -0.01 0.06 0.00 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.09 -0.01 31 6 -0.14 -0.00 -0.28 0.01 -0.00 0.02 -0.01 0.01 -0.01 32 1 -0.03 -0.01 -0.01 0.03 -0.04 0.08 -0.01 0.01 -0.04 33 1 0.01 -0.02 0.01 0.09 -0.25 -0.07 -0.04 -0.04 -0.24 34 1 -0.00 -0.01 -0.00 0.06 -0.13 -0.06 0.07 0.03 -0.01 35 1 -0.01 0.00 -0.01 -0.03 0.11 0.06 0.02 -0.08 -0.04 36 1 -0.01 -0.00 -0.01 -0.02 0.12 0.03 0.01 -0.07 -0.03 37 1 -0.00 -0.01 -0.02 -0.02 -0.05 -0.15 -0.00 0.04 0.11 38 1 -0.00 0.00 -0.00 -0.09 0.02 0.06 0.02 -0.03 0.03 39 1 0.00 -0.00 0.00 0.02 0.02 0.03 0.04 0.01 0.01 40 1 -0.01 0.01 0.00 0.01 -0.13 -0.03 0.17 -0.00 0.06 41 1 0.00 0.01 0.00 0.07 -0.10 -0.02 0.11 0.00 0.04 42 1 -0.05 -0.04 -0.05 -0.43 -0.34 -0.41 -0.11 -0.16 -0.13 43 1 -0.06 0.02 0.11 -0.03 0.16 0.00 0.09 -0.45 -0.03 44 1 -0.00 -0.00 -0.01 -0.08 -0.07 -0.11 -0.18 -0.22 -0.19 45 1 -0.10 -0.06 0.29 0.01 -0.02 -0.02 -0.02 0.07 0.01 46 1 0.33 0.05 0.09 -0.02 -0.02 -0.00 -0.00 0.05 -0.00 47 1 -0.26 -0.07 -0.06 0.03 -0.07 -0.01 -0.07 0.29 0.03 48 1 0.16 0.03 -0.25 -0.00 -0.07 0.01 -0.05 0.29 0.02 49 50 51 A A A Frequencies -- 691.9786 711.0231 717.7786 Red. masses -- 4.0969 4.7493 3.8178 Frc consts -- 1.1558 1.4146 1.1589 IR Inten -- 30.3870 14.8195 2.1211 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.01 0.02 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.01 3 9 -0.02 -0.01 -0.01 0.10 0.02 0.02 -0.00 0.00 0.00 4 8 -0.00 0.01 0.01 0.02 0.03 -0.08 0.01 0.04 -0.02 5 7 0.08 0.06 0.08 -0.02 -0.04 -0.03 0.01 -0.04 -0.00 6 7 0.02 -0.09 -0.01 -0.08 -0.12 0.06 0.04 -0.01 -0.04 7 7 -0.15 -0.14 -0.13 0.01 0.04 0.01 -0.02 0.03 0.01 8 7 -0.14 -0.12 -0.14 -0.00 0.03 0.01 -0.03 0.03 -0.01 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.00 10 6 -0.03 -0.03 -0.02 0.14 -0.03 0.03 0.01 -0.03 -0.02 11 6 -0.01 0.00 -0.00 0.13 -0.06 0.03 -0.01 -0.11 0.07 12 6 0.03 -0.06 -0.02 0.09 0.03 0.14 0.06 -0.11 -0.03 13 6 0.02 -0.03 -0.01 -0.01 -0.10 -0.00 -0.07 0.28 0.07 14 6 -0.00 0.00 -0.00 0.01 -0.03 -0.02 -0.00 -0.01 0.02 15 6 -0.02 0.08 0.00 -0.07 0.16 0.19 0.02 0.07 -0.01 16 6 0.01 0.03 0.00 -0.08 0.05 0.03 0.04 -0.22 -0.05 17 6 0.02 0.02 0.01 -0.12 0.00 0.01 0.03 -0.08 -0.02 18 6 -0.02 0.12 0.02 -0.07 0.11 -0.02 0.01 0.03 0.00 19 6 0.02 -0.01 -0.01 -0.06 -0.04 0.00 -0.03 0.06 0.02 20 6 0.03 -0.02 0.02 -0.08 -0.04 -0.09 -0.02 0.12 0.03 21 6 0.03 0.07 0.04 0.00 0.01 -0.01 -0.00 0.03 -0.01 22 6 0.01 -0.03 0.00 0.02 -0.08 -0.04 0.01 -0.08 -0.01 23 6 -0.02 0.02 0.01 0.03 0.05 0.00 0.02 -0.11 -0.03 24 6 -0.00 0.02 0.00 -0.02 0.06 0.01 -0.01 0.05 0.00 25 6 0.12 0.18 0.14 -0.03 -0.00 -0.02 -0.03 0.02 -0.01 26 6 0.01 -0.04 -0.00 0.04 -0.05 -0.01 -0.00 -0.03 0.00 27 6 0.01 -0.04 -0.00 0.03 -0.07 0.01 -0.00 -0.04 -0.01 28 6 -0.01 0.03 0.00 0.02 0.06 -0.01 -0.02 0.03 0.01 29 6 -0.00 0.03 0.00 -0.00 0.05 0.01 -0.02 0.03 0.01 30 6 0.01 -0.04 -0.00 0.02 -0.09 -0.01 0.01 -0.07 -0.00 31 6 -0.00 0.00 -0.00 -0.01 0.02 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 -0.15 -0.08 0.04 0.12 0.36 0.05 -0.11 0.04 34 1 0.06 -0.06 -0.01 -0.08 0.01 0.08 0.01 -0.16 -0.07 35 1 -0.01 0.00 -0.00 -0.11 -0.05 -0.14 -0.01 0.18 0.13 36 1 -0.01 0.02 0.01 -0.12 0.19 0.19 0.01 0.09 -0.04 37 1 -0.01 -0.00 -0.01 -0.12 -0.13 -0.20 0.02 -0.06 -0.20 38 1 0.02 0.02 0.06 -0.01 0.03 0.01 -0.08 0.02 0.02 39 1 0.02 0.04 0.02 -0.13 0.07 0.02 0.10 -0.35 -0.08 40 1 0.06 -0.04 0.01 -0.15 -0.14 -0.12 -0.10 0.36 0.09 41 1 0.05 -0.02 0.01 -0.16 -0.02 -0.06 0.02 -0.07 -0.02 42 1 0.09 0.20 0.14 0.00 0.01 -0.01 -0.03 0.06 -0.01 43 1 0.03 -0.14 -0.01 -0.08 0.34 0.03 -0.09 0.48 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 -- 725.4935 752.1417 761.5763 Red. masses -- 1.7692 7.3137 2.9618 Frc consts -- 0.5486 2.4377 1.0121 IR Inten -- 53.3853 3.9961 34.4312 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.02 0.01 0.00 0.02 0.00 0.00 -0.00 2 9 -0.00 -0.01 0.01 -0.04 0.04 -0.21 0.00 -0.00 0.01 3 9 -0.02 -0.00 -0.00 0.18 0.04 0.01 -0.01 -0.00 -0.00 4 8 -0.00 -0.01 0.01 0.01 -0.01 0.04 -0.01 -0.01 0.01 5 7 -0.00 0.02 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.00 6 7 0.01 0.06 -0.01 0.02 0.02 -0.02 -0.02 0.04 0.01 7 7 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 8 7 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 10 6 -0.03 0.02 0.00 -0.02 -0.00 -0.02 0.00 -0.01 0.00 11 6 -0.03 0.03 -0.02 -0.08 0.04 -0.03 0.01 0.03 -0.02 12 6 -0.04 0.04 -0.02 0.00 -0.07 -0.06 0.03 -0.04 0.01 13 6 0.02 -0.06 -0.02 0.02 -0.03 0.18 -0.00 0.00 -0.01 14 6 -0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 15 6 0.01 -0.06 -0.05 -0.00 -0.03 -0.08 0.00 -0.03 0.01 16 6 -0.00 0.05 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 -0.01 18 6 0.01 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.17 -0.02 19 6 0.01 -0.01 -0.00 0.18 0.08 -0.14 -0.00 -0.00 0.00 20 6 0.02 -0.02 0.01 -0.16 -0.03 -0.01 0.00 0.00 -0.00 21 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 22 6 0.02 -0.11 -0.00 -0.00 -0.00 0.02 -0.03 0.13 0.01 23 6 -0.01 0.02 0.01 0.03 0.02 -0.03 -0.00 -0.00 0.00 24 6 -0.01 0.07 0.01 -0.00 0.01 0.00 -0.04 0.20 0.02 25 6 0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 26 6 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 27 6 0.01 -0.05 -0.01 0.00 -0.00 -0.00 0.01 -0.06 -0.00 28 6 -0.02 0.05 0.01 -0.01 0.01 -0.00 -0.02 0.11 0.01 29 6 -0.01 0.05 0.00 0.00 0.01 -0.00 -0.02 0.11 0.01 30 6 0.02 -0.09 -0.01 0.00 -0.01 -0.00 0.04 -0.19 -0.02 31 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.05 0.01 32 1 -0.02 0.03 -0.00 -0.05 0.05 -0.00 -0.00 0.01 -0.04 33 1 -0.03 0.03 -0.07 0.02 -0.11 -0.10 0.03 -0.04 -0.00 34 1 -0.01 0.06 -0.00 0.04 -0.09 -0.05 0.04 -0.05 0.01 35 1 0.04 -0.00 0.03 0.05 0.02 0.07 -0.01 -0.05 -0.04 36 1 0.04 -0.08 -0.06 0.05 -0.11 -0.10 -0.01 0.00 0.04 37 1 0.04 0.05 0.08 0.06 0.08 0.13 -0.02 0.02 0.06 38 1 0.02 -0.01 -0.03 0.06 0.00 0.05 0.01 -0.01 0.02 39 1 0.00 0.09 0.01 -0.31 -0.14 0.41 0.01 -0.00 -0.02 40 1 0.04 -0.07 -0.00 0.25 0.07 -0.09 -0.00 0.00 0.01 41 1 0.02 0.03 0.02 0.07 0.05 -0.06 -0.01 -0.01 -0.00 42 1 0.02 -0.03 0.01 -0.02 0.03 -0.00 -0.01 0.03 -0.01 43 1 -0.17 0.88 0.11 -0.01 0.02 0.03 0.12 -0.63 -0.07 44 1 0.02 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.01 45 1 0.02 -0.16 -0.01 -0.00 -0.03 -0.01 0.09 -0.42 -0.04 46 1 0.02 -0.10 -0.01 0.01 -0.02 -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 -- 769.2443 771.5205 783.3911 Red. masses -- 4.5598 2.9484 6.6918 Frc consts -- 1.5897 1.0340 2.4197 IR Inten -- 3.6256 15.2300 9.0989 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 -0.01 -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 -0.01 0.00 -0.00 -0.01 0.02 -0.00 9 7 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.19 0.05 -0.09 10 6 -0.04 0.03 -0.01 -0.03 -0.01 0.01 -0.00 0.00 0.00 11 6 0.09 -0.13 0.11 0.18 0.14 -0.09 -0.07 0.02 -0.02 12 6 -0.24 0.26 -0.15 -0.03 -0.06 -0.08 0.05 -0.04 0.04 13 6 -0.01 0.05 0.04 -0.02 0.07 0.02 0.00 -0.02 -0.01 14 6 0.02 -0.08 -0.05 0.04 0.06 0.01 -0.02 0.00 -0.01 15 6 0.03 0.04 0.10 0.01 -0.12 0.15 -0.03 -0.01 0.07 16 6 0.02 -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 -0.07 0.07 -0.00 0.01 -0.00 0.00 0.01 -0.01 22 6 0.00 0.04 -0.04 0.01 -0.02 -0.06 0.06 0.02 -0.11 23 6 0.01 -0.02 -0.01 0.00 -0.03 -0.00 -0.00 0.01 0.00 24 6 0.01 0.04 -0.01 0.00 -0.02 0.00 0.19 0.04 -0.08 25 6 0.09 -0.07 0.03 -0.00 0.01 -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 -0.01 -0.03 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 0.11 -0.17 0.10 0.09 -0.03 -0.26 -0.11 0.04 -0.05 33 1 -0.23 0.24 -0.14 -0.01 -0.10 -0.22 0.05 -0.04 0.03 34 1 -0.21 0.29 -0.13 0.08 -0.05 -0.04 0.04 -0.05 0.03 35 1 -0.07 0.05 -0.05 -0.09 -0.37 -0.35 0.02 -0.00 0.03 36 1 -0.05 0.13 0.04 -0.13 0.10 0.40 0.03 -0.09 -0.07 37 1 -0.05 -0.20 -0.35 -0.17 0.04 0.25 0.03 0.05 0.07 38 1 -0.02 0.03 -0.04 0.08 -0.03 0.07 0.01 -0.01 -0.01 39 1 0.02 -0.15 0.04 0.05 -0.18 -0.03 -0.02 0.08 0.02 40 1 0.02 0.07 0.01 0.05 0.08 0.04 0.01 -0.03 -0.01 41 1 0.07 -0.11 -0.03 0.04 -0.17 -0.04 -0.02 0.09 0.02 42 1 0.04 -0.18 0.03 -0.02 0.00 -0.01 -0.00 0.03 -0.00 43 1 0.05 -0.20 -0.07 -0.04 0.21 -0.03 -0.03 0.01 -0.03 44 1 0.10 -0.03 0.08 0.01 0.01 0.01 -0.02 0.00 -0.01 45 1 -0.01 -0.08 0.02 0.03 0.03 0.01 -0.30 -0.06 0.29 46 1 -0.04 -0.10 0.02 -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 0.10 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 -- 822.9845 832.9208 841.1666 Red. masses -- 1.4281 1.4153 1.3831 Frc consts -- 0.5699 0.5785 0.5766 IR Inten -- 2.7059 78.6808 14.0040 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 -0.01 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 13 6 -0.02 0.08 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.05 -0.01 19 6 -0.01 0.08 0.02 0.03 -0.13 -0.03 0.00 -0.00 -0.00 20 6 0.03 -0.10 -0.02 0.02 -0.06 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 23 6 -0.01 0.04 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.07 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.11 -0.01 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.01 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 32 1 0.03 -0.03 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.00 -0.03 -0.04 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 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 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 39 1 -0.10 0.42 0.09 -0.03 0.11 0.03 -0.00 0.00 0.00 40 1 0.10 -0.47 -0.11 -0.17 0.82 0.20 -0.00 0.00 0.00 41 1 -0.13 0.68 0.17 -0.09 0.43 0.11 -0.00 0.00 0.00 42 1 -0.03 -0.02 -0.02 0.03 0.04 0.04 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.05 0.00 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.13 0.65 0.06 46 1 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.22 -0.02 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.13 0.63 0.06 48 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.22 -0.02 61 62 63 A A A Frequencies -- 843.2418 860.2547 878.1329 Red. masses -- 1.3851 1.5829 4.9933 Frc consts -- 0.5803 0.6902 2.2686 IR Inten -- 17.7822 32.2216 48.0582 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.16 -0.03 -0.01 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 7 0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.05 -0.00 0.09 7 7 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.02 0.02 0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.01 0.01 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.08 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.00 0.08 16 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.00 -0.00 -0.00 0.02 -0.07 -0.01 0.15 0.04 -0.08 19 6 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.09 -0.11 -0.10 -0.00 -0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.00 0.02 0.00 0.35 0.08 -0.11 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 -0.02 0.12 0.01 0.04 0.00 -0.02 25 6 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.05 0.00 -0.09 27 6 0.00 0.00 0.00 0.02 -0.10 -0.01 0.04 -0.00 0.12 28 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.12 -0.01 -0.10 29 6 0.00 0.00 0.00 0.02 -0.11 -0.01 -0.00 -0.01 0.16 30 6 0.00 0.00 -0.00 -0.01 0.07 0.01 0.03 0.00 -0.01 31 6 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.00 0.01 32 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.06 0.00 33 1 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 34 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 35 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.05 0.08 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.13 -0.18 37 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.06 0.03 0.01 38 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.03 39 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 40 1 0.02 -0.07 -0.01 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 0.49 0.62 0.57 0.00 0.00 0.00 -0.00 0.00 -0.01 43 1 0.00 0.00 -0.00 0.01 -0.04 -0.01 0.60 0.14 -0.30 44 1 0.05 0.06 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 1 0.00 0.00 -0.00 -0.02 0.09 0.01 0.04 0.01 -0.09 46 1 0.00 -0.00 0.00 -0.12 0.59 0.06 0.06 -0.01 0.11 47 1 -0.00 0.00 0.00 -0.02 0.10 0.01 -0.20 -0.05 0.00 48 1 -0.00 -0.00 0.00 -0.15 0.73 0.07 -0.15 -0.06 0.15 64 65 66 A A A Frequencies -- 885.7449 919.4274 924.3964 Red. masses -- 1.3826 2.5715 4.9971 Frc consts -- 0.6391 1.2808 2.5159 IR Inten -- 6.7499 20.8684 3.3428 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 -0.06 -0.01 -0.01 2 9 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.09 0.05 -0.14 0.02 0.01 -0.04 5 7 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.03 -0.12 0.00 -0.23 7 7 0.02 0.02 0.01 0.04 0.02 -0.06 0.01 0.01 -0.02 8 7 0.01 0.02 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.13 -0.04 -0.02 -0.02 -0.02 -0.00 11 6 -0.00 -0.00 -0.00 0.01 -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 -0.04 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.00 -0.05 -0.01 -0.04 0.32 0.04 0.26 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.02 0.03 25 6 -0.09 -0.11 -0.10 -0.01 0.00 0.02 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 0.00 0.07 27 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.06 28 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.12 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 -0.00 0.00 0.00 0.05 -0.09 -0.02 0.02 -0.12 -0.09 33 1 -0.00 0.00 -0.02 -0.07 0.03 -0.47 -0.03 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 -0.07 0.09 -0.03 -0.02 0.02 -0.01 -0.00 43 1 0.00 0.00 -0.00 -0.09 -0.01 -0.01 0.61 0.13 0.04 44 1 0.51 0.61 0.57 -0.09 -0.02 0.01 -0.02 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 46 1 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.07 47 1 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.15 0.03 0.01 48 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.10 0.03 -0.12 67 68 69 A A A Frequencies -- 957.0867 966.0185 966.7294 Red. masses -- 1.3726 5.5686 1.3083 Frc consts -- 0.7408 3.0617 0.7204 IR Inten -- 3.1927 24.6056 0.0838 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 0.02 0.00 -0.03 0.00 -0.00 0.00 5 7 0.00 -0.01 -0.01 -0.08 -0.01 0.10 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 7 7 0.01 -0.00 -0.00 -0.15 0.13 0.00 -0.00 0.00 0.00 8 7 -0.03 0.02 0.01 0.35 -0.19 -0.12 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.04 0.06 0.00 0.02 -0.05 0.01 -0.00 0.00 -0.00 11 6 0.01 -0.00 0.02 -0.01 -0.02 -0.02 -0.00 0.00 0.00 12 6 0.01 -0.02 -0.00 -0.02 -0.03 0.04 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 14 6 0.01 -0.03 -0.01 -0.00 0.04 0.02 0.00 -0.00 -0.00 15 6 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.00 0.00 0.00 16 6 -0.01 0.02 0.00 -0.01 0.01 -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 -0.01 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 0.30 0.03 0.00 -0.00 -0.00 40 1 -0.02 0.08 -0.01 -0.05 0.03 -0.03 0.00 -0.00 0.00 41 1 0.14 -0.47 -0.10 0.03 -0.15 -0.02 -0.00 0.00 0.00 42 1 0.02 -0.00 -0.02 -0.43 0.16 0.17 -0.00 0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 44 1 0.01 -0.02 0.00 -0.30 0.33 -0.04 -0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 -0.01 0.02 -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 -0.00 -0.02 -0.00 -0.14 0.72 0.07 48 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.04 0.00 70 71 72 A A A Frequencies -- 980.7582 983.9030 986.6563 Red. masses -- 2.6460 1.3094 2.5338 Frc consts -- 1.4996 0.7468 1.4533 IR Inten -- 33.5481 0.1555 51.9933 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 0.03 -0.00 -0.00 0.00 -0.03 -0.03 0.03 5 7 -0.01 -0.05 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.02 6 7 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.02 7 7 -0.03 0.03 0.01 -0.00 0.00 -0.00 0.01 0.02 -0.03 8 7 0.04 -0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.10 0.16 -0.02 -0.00 0.00 0.00 -0.00 0.08 -0.01 11 6 0.05 0.07 0.07 0.00 0.00 0.00 0.03 0.08 0.04 12 6 0.05 -0.03 0.02 -0.00 -0.00 -0.00 -0.03 -0.05 0.02 13 6 -0.07 -0.07 0.01 0.00 -0.00 0.00 0.05 0.01 -0.04 14 6 0.01 -0.12 -0.05 -0.00 -0.00 -0.00 -0.01 -0.09 -0.05 15 6 0.04 -0.02 0.06 0.00 -0.00 0.00 0.03 -0.01 0.05 16 6 0.02 0.00 0.04 0.00 0.00 -0.00 -0.03 0.00 -0.05 17 6 0.01 0.03 0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.00 18 6 -0.04 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 19 6 0.06 -0.00 0.10 0.00 0.00 0.00 -0.05 0.03 -0.15 20 6 0.02 0.02 -0.10 -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 -0.02 -0.19 34 1 0.03 -0.16 -0.04 0.00 -0.00 0.00 0.15 -0.08 0.07 35 1 -0.04 0.15 0.05 0.00 0.00 0.00 0.00 0.13 0.08 36 1 0.02 0.06 -0.16 0.00 -0.00 -0.00 0.05 -0.03 -0.22 37 1 0.06 -0.21 -0.43 0.00 -0.00 -0.00 0.09 -0.11 -0.27 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 0.05 0.21 42 1 -0.08 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 43 1 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 44 1 -0.04 0.05 -0.01 -0.00 0.00 0.00 -0.06 0.02 0.01 45 1 0.01 0.01 0.01 0.00 -0.02 -0.00 0.01 0.00 0.00 46 1 0.00 -0.00 -0.01 -0.14 0.72 0.07 0.00 -0.00 -0.01 47 1 0.03 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 48 1 0.01 0.01 -0.02 0.12 -0.63 -0.06 0.01 0.01 -0.02 73 74 75 A A A Frequencies -- 1008.0147 1028.9309 1034.4574 Red. masses -- 2.6624 2.6922 3.1200 Frc consts -- 1.5939 1.6793 1.9671 IR Inten -- 52.2514 84.7378 3.8408 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 0.03 -0.08 -0.01 0.00 0.00 5 7 -0.00 0.04 0.04 0.03 -0.02 -0.02 -0.03 -0.00 0.02 6 7 -0.01 -0.00 -0.02 0.02 0.01 -0.10 -0.02 0.00 -0.05 7 7 0.06 0.02 -0.08 -0.08 -0.02 0.10 0.09 0.04 -0.12 8 7 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 10 6 0.17 -0.10 0.03 -0.04 0.04 0.14 0.00 0.07 0.03 11 6 0.02 0.10 0.00 -0.04 -0.01 0.13 -0.02 -0.03 0.03 12 6 -0.12 -0.06 -0.01 -0.02 -0.03 -0.04 0.01 -0.03 -0.01 13 6 0.06 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 0.04 -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 0.06 22 6 -0.00 -0.00 0.01 -0.03 -0.01 0.03 -0.00 -0.00 0.03 23 6 0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.04 0.01 -0.02 25 6 0.02 -0.02 0.02 -0.02 0.03 -0.01 0.02 -0.03 0.01 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.01 0.16 27 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.00 -0.15 28 6 0.02 0.00 0.01 -0.00 -0.00 -0.01 -0.11 -0.01 -0.16 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.01 0.19 30 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 32 1 -0.04 0.39 0.13 -0.00 -0.32 -0.03 -0.05 -0.12 -0.06 33 1 -0.13 0.11 -0.29 0.02 -0.12 -0.10 0.01 -0.03 -0.03 34 1 0.22 0.04 0.16 -0.01 0.00 -0.02 0.08 -0.18 -0.06 35 1 0.13 0.08 0.18 0.15 -0.37 -0.19 -0.01 -0.09 -0.10 36 1 0.11 -0.27 -0.41 0.05 -0.43 -0.18 -0.03 0.01 0.09 37 1 0.17 0.12 0.08 -0.01 0.20 0.43 -0.05 -0.01 0.04 38 1 -0.11 -0.02 0.16 0.01 0.03 -0.07 0.05 0.01 -0.07 39 1 0.01 0.18 0.09 0.01 -0.05 -0.03 0.01 -0.05 -0.01 40 1 -0.01 -0.02 0.15 0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.02 -0.14 -0.06 -0.01 0.01 -0.01 0.01 -0.01 42 1 0.00 -0.01 0.02 0.09 -0.01 -0.05 -0.14 0.05 0.06 43 1 0.02 0.00 -0.01 -0.14 -0.05 0.12 -0.11 -0.04 0.12 44 1 -0.09 0.00 0.06 0.12 -0.02 -0.09 -0.16 0.03 0.10 45 1 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.33 0.05 0.19 46 1 0.01 -0.00 -0.01 0.01 0.00 -0.02 0.07 0.06 -0.39 47 1 0.02 0.00 0.01 -0.00 0.00 -0.01 0.04 0.05 -0.39 48 1 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.33 0.04 0.22 76 77 78 A A A Frequencies -- 1037.0648 1066.4870 1069.1831 Red. masses -- 3.1196 2.8747 2.4604 Frc consts -- 1.9768 1.9264 1.6571 IR Inten -- 38.2372 58.0251 55.1944 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.00 -0.02 0.01 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.05 0.00 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.00 6 7 -0.02 -0.00 0.02 -0.03 -0.00 -0.04 0.04 -0.01 0.17 7 7 -0.14 -0.06 0.20 -0.05 -0.01 0.06 -0.02 0.00 0.02 8 7 0.02 0.01 -0.03 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.02 -0.11 -0.07 0.08 0.15 0.02 -0.01 0.10 0.12 11 6 0.04 0.07 -0.05 -0.04 -0.05 0.00 0.04 -0.05 0.01 12 6 -0.04 0.05 0.03 -0.10 -0.06 -0.01 -0.03 -0.04 -0.04 13 6 -0.02 0.03 0.00 0.15 0.01 0.00 0.07 -0.01 0.01 14 6 -0.02 -0.03 0.02 0.08 -0.01 0.03 -0.02 0.01 0.00 15 6 -0.01 -0.02 -0.01 -0.07 0.00 -0.07 -0.03 0.02 -0.13 16 6 0.00 -0.01 0.01 0.00 0.01 -0.06 0.00 0.01 -0.02 17 6 0.00 -0.02 0.00 -0.02 -0.00 0.04 -0.00 0.01 -0.00 18 6 -0.02 -0.00 0.00 0.08 0.01 -0.00 -0.08 -0.02 0.03 19 6 0.01 0.00 -0.00 -0.10 -0.04 0.08 -0.03 -0.01 0.02 20 6 0.01 0.00 0.01 -0.02 0.02 -0.09 -0.02 0.00 -0.04 21 6 0.12 -0.01 -0.10 0.08 -0.01 -0.07 0.02 0.00 -0.02 22 6 0.01 -0.00 0.01 0.03 0.00 0.02 -0.02 0.00 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 -0.00 0.00 0.07 0.02 -0.03 -0.09 -0.02 0.04 25 6 -0.04 0.05 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.00 26 6 0.03 -0.00 0.11 -0.01 0.00 -0.03 0.01 -0.00 0.03 27 6 -0.06 -0.00 -0.09 0.02 0.00 0.03 -0.03 -0.00 -0.04 28 6 -0.05 -0.00 -0.09 -0.03 -0.01 -0.00 0.03 0.01 0.01 29 6 0.04 -0.00 0.09 -0.02 -0.01 0.03 0.03 0.01 -0.04 30 6 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.32 0.09 -0.18 -0.04 -0.12 0.28 -0.19 0.13 33 1 -0.04 0.07 -0.02 -0.11 0.07 -0.31 -0.02 -0.07 -0.14 34 1 -0.08 0.30 0.14 0.23 -0.12 0.07 0.08 -0.11 -0.04 35 1 -0.01 0.18 0.15 -0.12 -0.01 -0.14 0.05 -0.01 0.05 36 1 0.03 0.06 -0.11 -0.08 0.24 0.30 0.02 -0.06 -0.04 37 1 0.08 -0.04 -0.17 -0.12 -0.15 -0.16 0.03 0.05 0.09 38 1 -0.07 -0.02 0.12 0.11 -0.00 -0.15 0.08 0.02 -0.14 39 1 -0.02 0.08 0.03 -0.09 -0.07 -0.07 -0.03 -0.05 -0.05 40 1 0.01 0.01 0.00 -0.08 -0.05 0.11 -0.04 -0.01 0.02 41 1 0.03 -0.01 -0.00 0.14 0.08 -0.14 -0.04 0.01 -0.03 42 1 0.25 -0.10 -0.11 0.19 -0.07 -0.07 0.03 -0.00 -0.02 43 1 0.06 0.02 -0.03 -0.23 -0.07 0.24 0.51 0.15 -0.51 44 1 0.26 -0.04 -0.17 0.07 -0.00 -0.06 0.03 -0.01 -0.02 45 1 0.25 0.04 0.13 -0.15 -0.03 -0.05 0.22 0.04 0.06 46 1 0.05 0.04 -0.25 -0.03 -0.02 0.12 0.01 0.01 -0.10 47 1 0.06 0.03 -0.24 -0.07 -0.02 0.05 0.06 0.01 -0.02 48 1 0.22 0.03 0.11 -0.11 -0.02 0.02 0.14 0.03 -0.03 79 80 81 A A A Frequencies -- 1110.6268 1125.6211 1130.4418 Red. masses -- 2.0123 1.7272 2.7737 Frc consts -- 1.4624 1.2894 2.0884 IR Inten -- 27.9004 23.9251 81.2119 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 -0.13 -0.14 -0.33 36 1 -0.02 -0.03 0.06 0.06 -0.10 -0.21 -0.06 0.17 0.19 37 1 -0.06 0.01 0.06 0.14 0.11 0.07 -0.14 -0.22 -0.24 38 1 -0.01 -0.01 0.05 0.06 0.02 -0.07 -0.13 0.00 0.17 39 1 -0.23 -0.04 -0.12 -0.18 -0.04 -0.13 -0.07 0.02 -0.05 40 1 0.15 -0.03 0.25 0.16 -0.02 0.21 0.19 -0.01 0.20 41 1 0.66 0.20 -0.18 0.43 0.13 -0.12 0.14 0.05 -0.06 42 1 0.01 -0.00 0.00 -0.07 0.04 0.02 -0.18 0.10 0.05 43 1 0.21 0.07 -0.24 -0.22 -0.08 0.25 0.03 0.03 -0.01 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 -0.01 0.00 -0.05 0.09 0.03 -0.07 -0.06 -0.02 0.10 47 1 -0.01 -0.01 0.04 0.11 0.03 -0.13 -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 -- 1141.4844 1157.9052 1169.2331 Red. masses -- 1.3820 1.6708 2.0729 Frc consts -- 1.0609 1.3198 1.6697 IR Inten -- 12.5921 58.3833 21.3234 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 -0.03 -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 0.04 0.01 0.12 12 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 0.01 13 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.02 -0.10 -0.01 -0.02 14 6 -0.03 0.00 0.02 -0.01 -0.00 0.03 0.00 0.03 -0.08 15 6 -0.01 0.00 0.01 0.02 0.00 0.03 -0.05 -0.01 -0.10 16 6 -0.00 0.00 -0.00 -0.07 0.01 -0.11 -0.03 -0.01 0.01 17 6 -0.00 0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 -0.02 20 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.08 0.00 -0.07 22 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.01 23 6 -0.01 -0.00 -0.00 -0.09 -0.01 -0.05 -0.02 -0.00 -0.01 24 6 0.05 0.01 0.03 -0.01 -0.00 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.04 0.01 0.03 26 6 0.04 0.01 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 29 6 0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.09 -0.01 0.01 -0.09 0.02 -0.09 0.25 -0.01 0.28 33 1 0.02 -0.04 -0.01 -0.02 0.05 -0.01 -0.16 0.43 0.12 34 1 -0.02 0.02 -0.00 0.02 -0.07 -0.02 0.16 -0.35 -0.11 35 1 0.04 0.07 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 0.00 40 1 0.03 -0.00 0.03 0.55 0.00 0.47 0.23 0.01 0.16 41 1 0.06 0.02 -0.01 -0.36 -0.10 0.08 0.17 0.04 -0.00 42 1 -0.01 0.01 0.01 0.10 -0.08 0.01 0.15 -0.04 -0.08 43 1 -0.06 -0.02 0.06 0.01 0.00 -0.02 -0.05 -0.02 0.07 44 1 0.01 -0.01 -0.01 0.04 -0.00 -0.03 -0.23 0.08 0.13 45 1 0.35 0.08 -0.04 0.01 0.00 0.00 -0.03 -0.01 -0.01 46 1 -0.36 -0.12 0.43 0.02 0.01 -0.03 -0.05 -0.02 0.09 47 1 -0.31 -0.09 0.31 0.01 0.00 -0.00 -0.01 -0.00 -0.01 48 1 0.48 0.10 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1172.1015 1198.7196 1201.7760 Red. masses -- 1.7102 1.2481 2.1846 Frc consts -- 1.3843 1.0566 1.8589 IR Inten -- 46.2008 31.3906 28.5598 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.04 5 7 -0.05 0.05 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.04 6 7 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.03 0.01 -0.03 7 7 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 8 7 -0.07 0.02 0.05 0.00 0.00 -0.00 0.00 0.00 -0.01 9 7 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 0.00 -0.01 10 6 0.00 -0.00 0.00 0.02 -0.00 0.04 0.07 -0.00 0.18 11 6 0.00 0.01 0.02 -0.01 0.01 -0.02 -0.05 0.02 -0.09 12 6 0.02 -0.04 0.02 -0.01 -0.00 -0.01 -0.03 -0.02 -0.06 13 6 -0.02 -0.00 -0.00 -0.03 -0.01 0.01 -0.11 -0.04 0.03 14 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.05 15 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.02 0.01 0.05 16 6 0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.07 17 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.07 18 6 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.01 -0.00 0.01 19 6 0.01 0.00 0.00 0.01 0.00 -0.00 0.06 0.02 -0.02 20 6 0.01 0.00 0.01 0.01 -0.00 0.01 0.03 -0.00 0.03 21 6 -0.03 -0.07 0.10 0.01 0.00 -0.01 0.03 0.01 -0.03 22 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 23 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 25 6 0.07 0.07 -0.14 -0.00 -0.00 0.00 -0.01 -0.00 0.01 26 6 0.00 0.00 -0.00 0.04 0.01 0.02 -0.02 -0.00 -0.01 27 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.00 0.01 28 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.04 0.01 0.00 -0.01 29 6 0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.01 0.00 0.01 30 6 -0.00 -0.00 0.00 0.08 0.02 -0.03 -0.03 -0.01 0.01 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 0.01 0.02 0.03 -0.03 0.06 0.01 -0.12 0.21 0.04 34 1 0.08 -0.15 -0.02 0.02 -0.05 -0.03 0.10 -0.19 -0.10 35 1 0.00 -0.03 -0.03 -0.02 0.04 0.02 -0.09 0.19 0.10 36 1 -0.00 -0.02 0.00 -0.00 0.03 0.00 -0.01 0.17 0.01 37 1 -0.01 0.00 0.01 0.01 -0.02 -0.03 0.02 -0.09 -0.15 38 1 -0.03 -0.01 0.03 -0.01 0.00 0.01 -0.02 0.00 0.04 39 1 -0.05 -0.00 -0.05 -0.07 -0.00 -0.08 -0.30 -0.01 -0.35 40 1 -0.02 0.00 -0.03 0.06 0.00 0.03 0.24 0.01 0.14 41 1 0.09 0.02 -0.01 0.08 0.02 -0.01 0.31 0.08 -0.05 42 1 0.55 -0.54 0.10 0.02 -0.01 -0.01 0.05 -0.01 -0.03 43 1 -0.00 -0.00 0.01 -0.08 -0.02 0.06 0.08 0.03 -0.09 44 1 0.41 -0.04 -0.33 -0.02 0.01 0.01 -0.07 0.02 0.04 45 1 -0.01 -0.00 -0.00 0.42 0.08 0.06 -0.16 -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 0.13 0.05 -0.19 48 1 0.00 0.00 0.00 -0.47 -0.09 -0.07 0.18 0.03 0.02 88 89 90 A A A Frequencies -- 1228.7974 1233.1034 1241.0780 Red. masses -- 1.7350 2.2019 2.2972 Frc consts -- 1.5435 1.9726 2.0848 IR Inten -- 56.2606 12.9144 6.6023 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 -0.01 0.02 0.01 0.00 -0.00 -0.03 -0.01 0.02 5 7 0.05 -0.02 -0.03 -0.03 0.04 -0.02 -0.00 0.10 -0.10 6 7 -0.03 -0.00 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.01 7 7 -0.04 0.05 -0.02 0.02 -0.05 0.03 0.02 -0.08 0.07 8 7 -0.02 -0.04 0.07 0.02 0.03 -0.05 0.04 0.02 -0.05 9 7 0.01 0.00 -0.00 0.03 0.01 -0.02 -0.03 -0.01 0.01 10 6 0.08 0.04 -0.05 -0.03 -0.01 0.01 0.09 0.06 -0.05 11 6 0.03 -0.05 0.03 0.04 0.01 -0.01 0.01 -0.06 0.04 12 6 -0.04 -0.01 0.01 0.03 -0.01 0.00 0.02 -0.09 0.02 13 6 -0.07 -0.01 0.00 0.02 0.00 -0.00 -0.05 -0.02 0.03 14 6 -0.01 0.03 -0.02 -0.02 -0.01 0.00 0.01 0.03 -0.03 15 6 -0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.01 0.01 -0.03 16 6 -0.03 -0.02 0.04 0.01 0.01 -0.01 -0.05 -0.03 0.07 17 6 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.01 0.01 -0.02 18 6 0.01 -0.00 0.04 0.01 -0.01 0.07 0.00 0.00 -0.01 19 6 0.03 0.01 -0.02 -0.01 -0.00 0.01 0.02 0.01 -0.02 20 6 0.02 -0.00 0.02 -0.00 0.00 -0.01 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 -0.05 -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 0.01 0.00 0.01 -0.03 24 6 0.07 0.02 -0.03 0.16 0.04 -0.05 -0.03 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 0.02 26 6 0.01 0.00 -0.01 0.03 0.01 -0.04 -0.02 -0.01 0.03 27 6 0.02 0.01 -0.01 0.06 0.01 -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 0.05 0.02 0.01 -0.01 30 6 -0.02 -0.01 0.01 -0.08 -0.02 0.05 0.07 0.02 -0.03 31 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 32 1 -0.08 0.13 0.04 0.03 -0.01 -0.03 -0.13 0.20 0.08 33 1 -0.02 -0.02 -0.07 0.05 -0.08 -0.01 0.09 -0.25 -0.13 34 1 0.02 0.19 0.13 -0.03 -0.01 -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 -0.05 -0.01 -0.07 0.06 37 1 -0.00 0.06 0.10 0.04 0.01 -0.01 -0.03 0.05 0.10 38 1 0.10 0.01 -0.12 -0.01 -0.00 0.00 0.12 0.02 -0.15 39 1 -0.08 0.00 -0.10 0.03 -0.00 0.03 -0.20 -0.00 -0.24 40 1 0.18 0.01 0.13 -0.05 -0.00 -0.03 0.25 0.01 0.18 41 1 0.04 0.01 0.02 -0.01 -0.00 -0.00 -0.03 -0.01 0.03 42 1 -0.41 0.31 0.02 0.26 -0.22 0.01 0.17 -0.20 0.05 43 1 0.23 0.06 -0.19 0.51 0.15 -0.42 -0.08 -0.03 0.06 44 1 0.50 -0.17 -0.27 -0.37 0.12 0.20 -0.38 0.11 0.22 45 1 -0.05 -0.01 -0.02 -0.04 -0.00 -0.06 -0.10 -0.02 0.02 46 1 0.04 0.01 -0.02 0.11 0.03 -0.08 -0.09 -0.03 0.09 47 1 -0.06 -0.01 0.03 -0.13 -0.03 0.06 0.03 0.01 -0.00 48 1 -0.12 -0.03 0.02 -0.24 -0.05 0.04 0.01 0.00 -0.02 91 92 93 A A A Frequencies -- 1244.7362 1264.9167 1307.3905 Red. masses -- 2.4942 1.8417 4.9327 Frc consts -- 2.2769 1.7362 4.9676 IR Inten -- 15.1510 16.4108 101.4694 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.02 -0.02 0.09 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.15 -0.03 -0.03 4 8 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.01 5 7 -0.00 -0.02 0.02 0.01 0.04 -0.03 -0.00 0.01 0.00 6 7 -0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.00 8 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 9 7 -0.09 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 -0.02 0.02 0.09 0.03 0.08 0.02 -0.01 0.07 11 6 0.01 0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.02 12 6 -0.00 0.02 -0.00 -0.01 -0.05 -0.02 0.00 0.01 0.00 13 6 0.01 0.00 -0.01 -0.12 0.00 -0.12 -0.09 0.00 -0.09 14 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 15 6 0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.01 16 6 0.01 0.01 -0.02 0.04 0.03 -0.07 -0.10 0.04 -0.24 17 6 -0.00 -0.00 0.01 -0.06 -0.01 -0.01 -0.13 -0.06 0.13 18 6 -0.01 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.00 0.02 0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 0.05 0.15 0.02 0.04 21 6 0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.01 22 6 -0.04 -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 0.05 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 30 6 0.26 0.06 -0.12 -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 -0.11 -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 0.55 -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 0.01 -0.01 0.42 0.10 -0.07 -0.53 -0.18 0.26 42 1 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.00 43 1 0.27 0.08 -0.22 -0.02 -0.01 0.01 0.00 -0.00 0.00 44 1 0.05 -0.01 -0.03 -0.02 -0.00 0.02 0.04 -0.04 0.00 45 1 -0.57 -0.12 0.04 0.01 0.00 0.00 0.01 0.00 0.00 46 1 -0.36 -0.11 0.37 0.00 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 -0.26 -0.05 -0.03 0.02 0.00 -0.00 -0.01 -0.00 -0.00 94 95 96 A A A Frequencies -- 1312.3021 1317.2111 1328.0967 Red. masses -- 3.3010 1.5744 1.6910 Frc consts -- 3.3493 1.6094 1.7573 IR Inten -- 44.2830 5.4573 17.4030 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 -0.04 0.07 6 7 0.00 -0.00 0.00 0.05 0.01 0.03 0.01 0.00 -0.00 7 7 -0.11 0.11 -0.02 0.01 -0.01 0.00 -0.03 0.06 -0.04 8 7 0.13 0.00 -0.12 -0.01 -0.00 0.01 0.02 0.03 -0.05 9 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.08 -0.04 0.05 11 6 -0.02 0.04 0.01 -0.02 -0.01 -0.00 0.03 -0.11 -0.04 12 6 0.04 -0.07 0.06 -0.00 -0.00 -0.01 0.01 0.03 -0.03 13 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.04 14 6 -0.00 -0.01 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 15 6 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 16 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 18 6 -0.02 -0.00 -0.01 -0.09 -0.01 -0.08 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 21 6 -0.03 0.01 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 0.01 -0.01 -0.01 0.06 -0.00 -0.00 0.00 23 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.02 24 6 0.00 0.00 -0.02 -0.02 0.01 -0.14 -0.00 -0.00 -0.00 25 6 -0.01 -0.19 0.21 0.00 0.01 -0.01 0.01 -0.05 0.04 26 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 27 6 0.01 0.00 -0.00 0.04 0.01 -0.02 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.02 0.00 0.02 0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 0.01 -0.00 0.07 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 32 1 0.13 -0.23 -0.03 -0.03 0.00 -0.01 -0.29 0.78 0.25 33 1 -0.02 0.14 -0.02 -0.01 0.02 0.01 0.03 -0.07 0.08 34 1 0.18 -0.42 -0.07 -0.00 0.03 0.01 -0.06 0.03 -0.05 35 1 -0.02 0.01 0.00 -0.02 -0.00 -0.02 0.06 -0.06 -0.05 36 1 0.01 0.01 -0.05 0.00 0.00 0.00 -0.05 -0.05 0.18 37 1 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 -0.09 0.05 0.16 38 1 -0.05 -0.01 0.07 0.00 0.00 -0.01 0.11 0.02 -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 0.54 -0.39 -0.05 -0.03 0.03 0.00 0.06 -0.07 0.02 45 1 0.06 0.01 0.01 0.52 0.10 0.06 0.01 0.00 0.00 46 1 -0.03 -0.01 0.06 -0.28 -0.10 0.45 -0.01 -0.00 0.01 47 1 0.02 0.01 -0.03 0.19 0.07 -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 -- 1344.3121 1349.4977 1357.6901 Red. masses -- 1.7663 3.1326 1.6485 Frc consts -- 1.8807 3.3613 1.7903 IR Inten -- 12.3932 1.9893 17.7306 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.01 5 7 0.01 0.09 -0.06 0.00 0.05 -0.03 0.02 -0.07 0.08 6 7 0.03 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 -0.01 0.01 -0.06 -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 -0.06 -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 -0.00 -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 -0.06 -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 0.07 0.19 0.19 0.02 0.08 0.05 0.08 -0.25 -0.09 33 1 -0.26 0.72 0.33 -0.13 0.37 0.16 -0.13 0.25 0.34 34 1 0.10 0.03 0.07 0.04 -0.02 0.02 -0.08 0.70 0.27 35 1 -0.02 -0.02 -0.06 0.03 -0.00 0.02 -0.03 -0.00 -0.00 36 1 0.00 -0.02 0.05 -0.01 -0.01 0.02 0.03 0.01 -0.07 37 1 -0.06 -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 0.13 -0.01 -0.07 0.07 -0.01 0.13 -0.15 0.06 43 1 0.01 0.00 0.02 -0.01 0.01 -0.09 -0.00 0.00 0.00 44 1 -0.03 0.04 -0.02 -0.01 0.01 -0.01 0.03 -0.04 0.03 45 1 -0.10 -0.02 0.00 0.22 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 -0.04 0.15 0.32 0.11 -0.50 0.00 0.00 -0.00 48 1 0.12 0.02 0.04 -0.38 -0.06 -0.13 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1385.5661 1387.8947 1394.1432 Red. masses -- 2.7633 1.3620 2.8108 Frc consts -- 3.1256 1.5458 3.2188 IR Inten -- 23.4950 2.5941 17.7813 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 0.00 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 -0.00 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 0.05 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 -0.01 13 6 0.00 0.01 -0.07 0.00 0.01 -0.02 0.02 0.02 -0.10 14 6 0.05 -0.01 -0.03 0.01 -0.09 -0.12 0.04 0.05 0.04 15 6 0.03 -0.01 0.06 -0.00 -0.00 0.01 0.05 -0.01 0.08 16 6 -0.03 -0.01 0.04 -0.00 -0.00 0.01 -0.04 -0.02 0.05 17 6 0.02 -0.00 0.03 0.00 -0.00 0.01 0.03 -0.00 0.05 18 6 -0.12 -0.02 -0.08 0.03 0.00 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 0.01 22 6 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 23 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.02 -0.08 24 6 0.11 0.01 0.13 -0.03 -0.00 -0.04 -0.09 -0.01 -0.10 25 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 26 6 -0.05 -0.01 -0.03 0.01 0.00 0.01 0.04 0.01 0.02 27 6 0.03 0.01 -0.09 -0.01 -0.00 0.03 -0.03 -0.01 0.07 28 6 0.01 0.01 -0.10 -0.00 -0.00 0.03 -0.02 -0.01 0.09 29 6 -0.09 -0.02 -0.03 0.03 0.00 0.01 0.08 0.02 0.02 30 6 0.06 -0.00 0.15 -0.02 0.00 -0.04 -0.04 0.00 -0.11 31 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 32 1 0.56 0.01 0.51 0.03 -0.06 -0.01 0.54 0.12 0.53 33 1 0.02 -0.09 -0.05 -0.01 0.03 0.01 0.01 -0.04 -0.04 34 1 -0.00 0.04 0.02 0.00 0.00 0.00 -0.01 0.02 0.00 35 1 -0.08 0.20 -0.00 0.12 0.48 0.32 -0.14 -0.10 -0.20 36 1 -0.07 0.12 0.18 -0.26 0.29 0.39 0.10 -0.08 -0.06 37 1 -0.14 -0.00 0.23 0.03 0.12 0.54 -0.17 -0.08 -0.11 38 1 -0.08 -0.02 0.12 0.04 0.01 -0.06 -0.13 -0.03 0.18 39 1 0.02 -0.01 0.04 0.00 -0.00 0.01 0.02 -0.01 0.03 40 1 0.02 -0.00 0.03 0.00 -0.00 0.01 0.01 -0.01 0.03 41 1 0.01 -0.00 0.02 -0.01 -0.00 0.01 0.01 -0.00 0.02 42 1 -0.02 -0.01 0.02 -0.01 0.00 0.01 -0.03 0.00 0.02 43 1 -0.05 -0.02 0.08 0.02 0.01 -0.03 0.08 0.02 -0.11 44 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.03 -0.01 -0.02 45 1 -0.18 -0.03 -0.05 0.06 0.01 0.01 0.15 0.03 0.03 46 1 0.02 0.01 -0.08 -0.01 -0.00 0.03 -0.01 -0.01 0.05 47 1 -0.08 -0.02 0.02 0.03 0.01 -0.01 0.09 0.02 -0.06 48 1 -0.06 -0.01 -0.03 0.02 0.00 0.01 0.01 0.00 0.01 103 104 105 A A A Frequencies -- 1395.3290 1403.7651 1433.9755 Red. masses -- 4.8812 3.9345 1.4297 Frc consts -- 5.5993 4.5681 1.7322 IR Inten -- 26.1858 31.3882 177.2314 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 0.01 0.01 -0.01 0.01 0.02 0.04 -0.05 -0.03 5 7 -0.10 -0.00 0.08 -0.01 -0.02 0.02 -0.03 0.01 0.01 6 7 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.01 0.00 -0.00 7 7 -0.15 0.11 0.01 -0.03 0.03 0.00 0.00 0.01 -0.01 8 7 0.04 -0.18 0.16 0.01 -0.02 0.02 0.00 -0.02 0.01 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.03 -0.01 -0.00 0.08 0.00 -0.07 -0.03 0.13 -0.01 11 6 -0.01 0.02 0.01 -0.11 0.01 -0.06 0.03 -0.03 -0.01 12 6 0.03 -0.02 -0.03 -0.01 0.01 0.01 0.01 -0.04 -0.03 13 6 0.01 0.03 -0.09 -0.07 -0.07 0.23 -0.00 -0.02 0.02 14 6 0.00 -0.01 -0.00 0.03 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.00 -0.00 0.00 0.04 -0.01 0.06 -0.01 -0.00 0.00 16 6 -0.04 -0.02 0.04 0.12 0.05 -0.11 0.03 0.01 0.00 17 6 0.03 -0.00 0.04 -0.10 0.01 -0.13 -0.03 -0.00 -0.01 18 6 -0.00 -0.00 -0.00 0.03 0.00 0.02 0.00 0.00 -0.00 19 6 0.02 -0.00 0.04 -0.09 0.01 -0.13 -0.03 -0.00 -0.02 20 6 -0.04 -0.02 0.03 0.15 0.05 -0.06 0.04 0.01 -0.01 21 6 -0.07 0.24 -0.20 -0.02 0.04 -0.03 0.01 0.01 -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 -0.09 0.05 -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 0.08 -0.09 0.02 0.58 -0.20 0.40 -0.08 0.09 -0.03 33 1 0.08 -0.24 0.18 0.05 -0.13 -0.14 0.00 -0.07 0.13 34 1 0.08 0.22 0.11 -0.08 0.09 0.03 0.07 0.24 0.14 35 1 -0.01 0.03 0.00 -0.12 0.09 -0.07 0.11 -0.02 0.08 36 1 -0.00 0.02 -0.00 0.01 0.02 0.02 -0.06 0.04 0.09 37 1 -0.00 0.00 0.02 -0.14 -0.04 0.08 0.09 0.04 -0.01 38 1 0.11 0.02 -0.17 0.13 0.03 -0.19 -0.52 -0.11 0.72 39 1 0.02 -0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.02 40 1 0.01 -0.01 0.03 0.04 0.01 -0.01 0.02 -0.00 0.03 41 1 0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.06 -0.02 0.02 42 1 0.44 -0.14 -0.23 0.09 -0.04 -0.03 0.02 0.01 -0.02 43 1 -0.00 0.00 0.00 0.03 0.01 -0.03 0.00 -0.00 -0.00 44 1 -0.33 0.05 0.24 -0.07 0.01 0.05 0.04 -0.02 -0.01 45 1 -0.00 -0.00 -0.00 0.03 0.00 0.00 0.01 0.00 0.00 46 1 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 47 1 -0.00 -0.00 0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1456.4527 1459.8118 1468.5997 Red. masses -- 1.3256 3.6775 2.9971 Frc consts -- 1.6567 4.6174 3.8086 IR Inten -- 19.5915 18.6286 17.4053 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 0.00 -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 0.19 0.00 0.15 17 6 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.14 -0.03 -0.01 18 6 -0.01 -0.00 0.00 -0.12 -0.02 0.01 -0.01 -0.00 -0.00 19 6 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.15 -0.03 0.00 20 6 0.06 0.01 0.01 -0.01 -0.00 -0.00 0.17 0.02 0.05 21 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 22 6 0.00 0.00 -0.00 0.04 0.01 -0.04 0.00 0.00 -0.00 23 6 -0.01 0.01 -0.04 0.00 -0.00 0.01 -0.05 0.02 -0.14 24 6 0.00 0.00 0.00 0.06 0.01 0.04 0.00 0.00 0.00 25 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 26 6 0.01 0.00 -0.00 0.24 0.06 -0.08 0.01 0.00 -0.00 27 6 -0.01 -0.00 0.01 -0.19 -0.05 0.08 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.21 -0.05 0.07 -0.00 -0.00 0.00 29 6 0.01 0.00 -0.00 0.21 0.05 -0.07 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.01 -0.01 0.07 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 32 1 -0.01 0.01 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 0.25 -0.41 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 0.01 -0.02 0.00 36 1 0.01 -0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.04 0.01 37 1 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 38 1 0.07 0.01 -0.11 -0.02 -0.00 0.02 0.07 0.02 -0.10 39 1 0.01 -0.01 0.06 -0.00 0.00 -0.02 0.06 -0.03 0.20 40 1 0.03 -0.01 0.08 -0.01 0.00 -0.02 0.08 -0.05 0.25 41 1 -0.11 -0.04 0.06 0.03 0.01 -0.02 -0.33 -0.12 0.20 42 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 43 1 -0.01 -0.00 0.00 -0.10 -0.03 0.06 -0.00 -0.00 0.00 44 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.00 0.01 45 1 -0.03 -0.00 -0.01 -0.47 -0.08 -0.16 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.02 0.07 0.05 -0.32 0.00 0.00 -0.01 47 1 0.00 0.00 -0.02 0.04 0.04 -0.32 -0.00 0.00 -0.01 48 1 -0.03 -0.00 -0.01 -0.46 -0.07 -0.16 -0.01 -0.00 -0.00 109 110 111 A A A Frequencies -- 1472.5038 1481.3950 1491.9194 Red. masses -- 1.0401 1.1080 3.6223 Frc consts -- 1.3287 1.4327 4.7504 IR Inten -- 8.9562 4.3115 36.1266 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 -0.02 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 0.00 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 0.02 -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 -0.03 33 1 0.00 -0.00 0.01 -0.02 0.04 -0.01 -0.17 0.42 -0.10 34 1 0.01 -0.01 -0.00 0.03 -0.06 -0.02 0.08 -0.30 -0.07 35 1 -0.14 -0.28 -0.25 0.53 -0.36 0.24 -0.18 0.13 -0.09 36 1 -0.01 0.62 -0.24 -0.21 -0.01 0.42 0.07 0.02 -0.14 37 1 0.54 0.26 0.16 0.33 0.05 -0.40 -0.10 -0.00 0.17 38 1 0.03 0.01 -0.04 0.04 0.01 -0.06 -0.19 -0.04 0.28 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 40 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 41 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.01 -0.03 0.02 0.08 -0.20 0.13 43 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 -0.00 -0.04 0.01 0.03 -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 -- 1510.4154 1535.9060 1553.1085 Red. masses -- 3.7352 3.6044 4.1883 Frc consts -- 5.0207 5.0097 5.9523 IR Inten -- 1.9894 166.9452 100.7890 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 0.23 0.03 0.07 0.00 0.00 -0.00 24 6 -0.03 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.24 0.12 0.09 26 6 0.06 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.10 0.03 -0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.05 0.02 -0.09 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.07 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.14 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 33 1 0.00 -0.00 -0.00 -0.02 0.05 0.02 -0.04 0.15 -0.07 34 1 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.13 0.07 -0.03 35 1 0.04 -0.03 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.03 0.04 0.05 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.05 0.02 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.01 38 1 -0.01 -0.00 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.02 39 1 -0.01 -0.00 -0.01 0.44 0.02 0.37 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.38 0.01 0.27 0.00 -0.00 0.01 41 1 -0.00 -0.00 -0.00 0.46 0.11 -0.03 0.00 0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.47 -0.34 -0.07 43 1 -0.31 -0.07 0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.47 -0.12 -0.30 45 1 -0.24 -0.05 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.29 -0.10 0.40 -0.00 -0.00 0.01 -0.00 -0.00 0.00 47 1 -0.25 -0.08 0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.36 -0.08 0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1562.9477 1569.6283 1613.0956 Red. masses -- 6.2187 4.8727 7.2539 Frc consts -- 8.9504 7.0732 11.1209 IR Inten -- 4.4235 58.7429 0.0561 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 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.26 -0.07 0.13 -0.17 -0.04 0.08 -0.07 -0.02 0.06 7 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 10 6 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 11 6 -0.07 -0.02 -0.01 -0.06 -0.01 -0.01 -0.02 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.37 0.08 -0.11 0.31 0.07 -0.08 0.10 0.02 -0.04 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.15 0.05 -0.21 -0.16 -0.05 0.14 -0.01 0.01 -0.13 19 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 -0.07 -0.03 0.17 0.04 0.02 -0.09 -0.00 -0.01 0.06 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.17 -0.04 0.04 0.18 0.05 -0.11 0.16 -0.01 0.37 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.14 0.02 0.06 -0.07 -0.01 -0.04 -0.17 -0.02 -0.18 27 6 0.01 0.01 -0.03 -0.00 -0.01 0.11 0.00 0.03 -0.25 28 6 0.03 0.02 -0.15 -0.06 -0.02 0.10 -0.02 -0.03 0.26 29 6 0.05 0.01 -0.02 -0.17 -0.03 -0.04 0.17 0.02 0.15 30 6 -0.06 -0.02 0.14 0.15 0.03 -0.04 -0.13 0.00 -0.31 31 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.02 32 1 -0.23 0.01 -0.13 -0.17 0.00 -0.09 -0.07 -0.00 -0.04 33 1 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 35 1 0.05 -0.03 0.02 0.04 -0.02 0.02 0.01 -0.00 0.00 36 1 -0.05 0.08 0.08 -0.04 0.06 0.07 -0.01 0.01 0.02 37 1 0.07 0.02 -0.01 0.05 0.01 -0.01 0.01 0.00 -0.00 38 1 -0.02 -0.01 0.03 -0.02 -0.00 0.03 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.19 0.04 -0.01 -0.19 -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 -0.46 -0.09 0.01 0.35 0.07 -0.01 0.27 0.07 -0.15 46 1 -0.12 -0.04 0.14 0.25 0.07 -0.23 -0.27 -0.07 0.11 47 1 -0.24 -0.07 0.21 0.21 0.07 -0.28 0.31 0.08 -0.19 48 1 -0.21 -0.04 -0.04 0.41 0.08 0.01 -0.27 -0.07 0.12 118 119 120 A A A Frequencies -- 1652.5035 1669.7463 1679.5891 Red. masses -- 8.7118 6.0873 7.8371 Frc consts -- 14.0166 9.9994 13.0261 IR Inten -- 85.0068 205.8316 161.0242 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.07 0.10 -0.36 0.00 0.00 -0.00 -0.23 -0.04 -0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 -0.00 0.00 -0.00 16 6 -0.14 -0.08 0.21 -0.00 -0.00 0.00 0.38 0.08 0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.16 18 6 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.29 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.02 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 -0.09 -0.13 0.46 -0.00 -0.00 0.00 0.22 0.04 0.03 24 6 0.00 0.00 -0.00 -0.19 -0.05 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.24 0.07 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.23 -0.06 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.04 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.02 -0.01 -0.01 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.03 0.00 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.30 -0.05 -0.11 0.00 -0.00 0.00 -0.18 0.03 -0.30 40 1 0.30 0.06 0.00 -0.00 0.00 -0.00 0.18 -0.04 0.32 41 1 -0.25 -0.01 -0.16 -0.00 -0.00 0.00 0.29 0.10 -0.16 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.36 -0.06 -0.12 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.06 0.34 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.11 0.05 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.33 0.05 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2311.5555 3066.7442 3090.1968 Red. masses -- 12.6684 1.0366 1.0835 Frc consts -- 39.8823 5.7440 6.0964 IR Inten -- 289.5292 42.3009 11.8260 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 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.09 -0.03 -0.01 34 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.05 35 1 -0.00 0.00 -0.00 -0.29 -0.21 0.34 0.04 0.03 -0.04 36 1 -0.00 0.00 0.00 0.57 0.09 0.24 0.02 0.00 0.01 37 1 0.00 -0.00 0.00 -0.23 0.53 -0.16 -0.01 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.01 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 -- 3091.3363 3161.3400 3177.7815 Red. masses -- 1.0632 1.1027 1.1033 Frc consts -- 5.9865 6.4929 6.5644 IR Inten -- 42.7298 38.2812 2.1382 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 -0.00 -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 -0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.07 -0.05 0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 33 1 0.82 0.26 0.08 -0.00 -0.00 -0.00 -0.46 -0.14 -0.05 34 1 -0.16 -0.21 0.41 0.00 -0.00 -0.00 -0.26 -0.37 0.74 35 1 0.01 0.00 -0.01 0.00 -0.02 0.02 0.04 0.03 -0.05 36 1 0.00 -0.00 0.00 -0.63 -0.11 -0.27 0.03 0.00 0.01 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -0.01 0.03 -0.01 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3181.4925 3198.2750 3205.9417 Red. masses -- 1.1024 1.0876 1.0893 Frc consts -- 6.5745 6.5546 6.5963 IR Inten -- 19.0463 12.6603 8.7083 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 0.00 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 0.05 0.06 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.01 -0.07 -0.00 -0.00 0.01 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.02 28 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.05 -0.03 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.02 -0.03 0.06 -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 0.85 0.00 0.01 -0.06 46 1 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.32 -0.04 -0.23 47 1 -0.00 -0.00 -0.00 -0.41 -0.05 -0.30 0.05 0.01 0.03 48 1 0.00 0.00 -0.00 -0.01 -0.01 0.08 -0.07 -0.10 0.90 130 131 132 A A A Frequencies -- 3215.8127 3217.3252 3225.1805 Red. masses -- 1.0960 1.0874 1.0944 Frc consts -- 6.6780 6.6320 6.7068 IR Inten -- 19.6380 0.2999 4.7612 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 0.05 0.02 -0.05 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 0.01 -0.01 0.04 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.01 0.01 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.01 -0.05 28 6 -0.06 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.04 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 -0.55 -0.26 0.57 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 -0.17 0.09 -0.52 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.04 -0.06 0.50 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 0.74 0.09 0.53 47 1 0.69 0.09 0.50 -0.00 -0.00 -0.00 -0.06 -0.01 -0.05 48 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.03 -0.05 0.39 133 134 135 A A A Frequencies -- 3230.6092 3242.7880 3253.4888 Red. masses -- 1.0956 1.0939 1.0962 Frc consts -- 6.7369 6.7776 6.8368 IR Inten -- 11.5025 0.3165 5.2939 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 -0.07 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.03 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.36 -0.17 0.37 0.02 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.31 0.69 0.00 0.00 -0.00 41 1 0.26 -0.14 0.78 0.00 -0.00 0.01 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.32 -0.41 0.72 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.33 0.31 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 -- 3258.3053 3273.0449 3656.4523 Red. masses -- 1.0991 1.0948 1.0668 Frc consts -- 6.8751 6.9100 8.4037 IR Inten -- 7.5390 2.1578 337.9371 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.06 0.01 5 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.01 0.02 -0.03 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 -0.16 -0.21 0.37 -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 0.65 -0.60 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6147.30177******************** X 0.99911 0.04159 0.00698 Y -0.04088 0.91439 0.40276 Z 0.01036 -0.40269 0.91528 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): 0.29358 0.06057 0.05942 Zero-point vibrational energy 939180.6 (Joules/Mol) 224.46956 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.30 31.34 33.70 45.98 52.62 (Kelvin) 73.15 80.27 96.15 103.14 129.83 168.39 197.25 206.14 224.98 269.45 289.40 304.27 319.54 342.83 344.87 401.19 410.40 416.09 435.35 454.52 485.16 526.69 564.14 580.10 584.09 612.42 643.56 670.77 688.27 743.99 760.57 777.95 792.13 818.31 827.04 832.72 877.07 878.43 901.61 917.22 952.02 961.33 987.78 995.60 1023.00 1032.72 1043.82 1082.16 1095.74 1106.77 1110.05 1127.13 1184.09 1198.39 1210.25 1213.24 1237.71 1263.44 1274.39 1322.85 1330.00 1377.03 1389.89 1390.91 1411.09 1415.62 1419.58 1450.31 1480.40 1488.35 1492.10 1534.44 1538.32 1597.94 1619.52 1626.45 1642.34 1665.97 1682.27 1686.39 1724.69 1729.09 1767.97 1774.16 1785.63 1790.90 1819.93 1881.04 1888.11 1895.17 1910.83 1934.17 1941.63 1953.41 1993.52 1996.87 2005.86 2007.57 2019.70 2063.17 2095.51 2100.34 2112.99 2118.60 2131.40 2146.54 2173.15 2209.83 2234.58 2248.73 2258.35 2320.88 2377.58 2402.39 2416.55 3325.81 4412.36 4446.10 4447.74 4548.46 4572.12 4577.46 4601.60 4612.64 4626.84 4629.01 4640.32 4648.13 4665.65 4681.04 4687.97 4709.18 5260.82 Zero-point correction= 0.357715 (Hartree/Particle) Thermal correction to Energy= 0.384271 Thermal correction to Enthalpy= 0.385216 Thermal correction to Gibbs Free Energy= 0.297075 Sum of electronic and zero-point Energies= -1794.931713 Sum of electronic and thermal Energies= -1794.905156 Sum of electronic and thermal Enthalpies= -1794.904212 Sum of electronic and thermal Free Energies= -1794.992353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.134 101.937 185.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.962 Vibrational 239.356 95.975 104.431 Vibration 1 0.593 1.987 7.763 Vibration 2 0.593 1.985 6.465 Vibration 3 0.593 1.985 6.321 Vibration 4 0.594 1.983 5.704 Vibration 5 0.594 1.982 5.436 Vibration 6 0.595 1.977 4.784 Vibration 7 0.596 1.975 4.601 Vibration 8 0.598 1.970 4.245 Vibration 9 0.598 1.968 4.107 Vibration 10 0.602 1.956 3.655 Vibration 11 0.608 1.935 3.149 Vibration 12 0.614 1.916 2.844 Vibration 13 0.616 1.910 2.760 Vibration 14 0.620 1.896 2.593 Vibration 15 0.632 1.857 2.255 Vibration 16 0.638 1.838 2.123 Vibration 17 0.643 1.823 2.031 Vibration 18 0.648 1.807 1.942 Vibration 19 0.656 1.782 1.816 Vibration 20 0.657 1.780 1.805 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 1.403 Vibration 25 0.703 1.643 1.331 Vibration 26 0.718 1.601 1.225 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 0.787 1.414 0.873 Vibration 32 0.806 1.367 0.804 Vibration 33 0.824 1.325 0.748 Vibration 34 0.835 1.298 0.714 Vibration 35 0.872 1.212 0.617 Vibration 36 0.884 1.187 0.590 Vibration 37 0.896 1.160 0.564 Vibration 38 0.906 1.138 0.543 Vibration 39 0.925 1.099 0.507 Vibration 40 0.931 1.086 0.495 Vibration 41 0.935 1.077 0.488 Vibration 42 0.969 1.011 0.433 Vibration 43 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.226575-136 -136.644788 -314.636252 Total V=0 0.780817D+28 27.892549 64.224968 Vib (Bot) 0.236256-152 -152.626616 -351.435772 Vib (Bot) 1 0.182845D+02 1.262083 2.906054 Vib (Bot) 2 0.950866D+01 0.978119 2.252203 Vib (Bot) 3 0.884261D+01 0.946580 2.179582 Vib (Bot) 4 0.647761D+01 0.811415 1.868352 Vib (Bot) 5 0.565840D+01 0.752693 1.733141 Vib (Bot) 6 0.406588D+01 0.609154 1.402629 Vib (Bot) 7 0.370302D+01 0.568556 1.309149 Vib (Bot) 8 0.308749D+01 0.489606 1.127360 Vib (Bot) 9 0.287644D+01 0.458856 1.056554 Vib (Bot) 10 0.227843D+01 0.357636 0.823487 Vib (Bot) 11 0.174732D+01 0.242373 0.558085 Vib (Bot) 12 0.148432D+01 0.171527 0.394955 Vib (Bot) 13 0.141790D+01 0.151646 0.349177 Vib (Bot) 14 0.129433D+01 0.112045 0.257994 Vib (Bot) 15 0.106973D+01 0.029276 0.067410 Vib (Bot) 16 0.990881D+00 -0.003978 -0.009161 Vib (Bot) 17 0.938612D+00 -0.027514 -0.063353 Vib (Bot) 18 0.889868D+00 -0.050674 -0.116682 Vib (Bot) 19 0.823543D+00 -0.084314 -0.194140 Vib (Bot) 20 0.818154D+00 -0.087165 -0.200705 Vib (Bot) 21 0.689925D+00 -0.161198 -0.371172 Vib (Bot) 22 0.672148D+00 -0.172535 -0.397277 Vib (Bot) 23 0.661548D+00 -0.179438 -0.413172 Vib (Bot) 24 0.627587D+00 -0.202326 -0.465872 Vib (Bot) 25 0.596501D+00 -0.224389 -0.516675 Vib (Bot) 26 0.551629D+00 -0.258353 -0.594880 Vib (Bot) 27 0.498663D+00 -0.302192 -0.695824 Vib (Bot) 28 0.457187D+00 -0.339907 -0.782664 Vib (Bot) 29 0.441027D+00 -0.355535 -0.818649 Vib (Bot) 30 0.437121D+00 -0.359398 -0.827546 Vib (Bot) 31 0.410727D+00 -0.386447 -0.889828 Vib (Bot) 32 0.384222D+00 -0.415417 -0.956534 Vib (Bot) 33 0.362952D+00 -0.440150 -1.013484 Vib (Bot) 34 0.350102D+00 -0.455805 -1.049531 Vib (Bot) 35 0.312983D+00 -0.504479 -1.161606 Vib (Bot) 36 0.302924D+00 -0.518667 -1.194274 Vib (Bot) 37 0.292823D+00 -0.533394 -1.228185 Vib (Bot) 38 0.284890D+00 -0.545323 -1.255652 Vib (Bot) 39 0.270933D+00 -0.567137 -1.305882 Vib (Bot) 40 0.266467D+00 -0.574356 -1.322503 Vib (Bot) 41 0.263609D+00 -0.579039 -1.333287 Vib (Bot) 42 0.242527D+00 -0.615240 -1.416642 Vib (Bot) 43 0.241917D+00 -0.616333 -1.419160 Vib (V=0) 0.814181D+12 11.910721 27.425449 Vib (V=0) 1 0.187913D+02 1.273958 2.933396 Vib (V=0) 2 0.100218D+02 1.000945 2.304762 Vib (V=0) 3 0.935673D+01 0.971124 2.236096 Vib (V=0) 4 0.699688D+01 0.844905 1.945465 Vib (V=0) 5 0.618045D+01 0.791020 1.821390 Vib (V=0) 6 0.459650D+01 0.662428 1.525296 Vib (V=0) 7 0.423662D+01 0.627020 1.443767 Vib (V=0) 8 0.362772D+01 0.559633 1.288604 Vib (V=0) 9 0.341958D+01 0.533972 1.229516 Vib (V=0) 10 0.283265D+01 0.452192 1.041212 Vib (V=0) 11 0.231745D+01 0.365011 0.840469 Vib (V=0) 12 0.206627D+01 0.315187 0.725744 Vib (V=0) 13 0.200348D+01 0.301784 0.694884 Vib (V=0) 14 0.188755D+01 0.275898 0.635279 Vib (V=0) 15 0.168082D+01 0.225521 0.519280 Vib (V=0) 16 0.160989D+01 0.206795 0.476163 Vib (V=0) 17 0.156348D+01 0.194093 0.446915 Vib (V=0) 18 0.152072D+01 0.182049 0.419183 Vib (V=0) 19 0.146344D+01 0.165376 0.380792 Vib (V=0) 20 0.145884D+01 0.164008 0.377642 Vib (V=0) 21 0.135205D+01 0.130994 0.301625 Vib (V=0) 22 0.133772D+01 0.126367 0.290970 Vib (V=0) 23 0.132924D+01 0.123605 0.284611 Vib (V=0) 24 0.130241D+01 0.114749 0.264218 Vib (V=0) 25 0.127834D+01 0.106646 0.245562 Vib (V=0) 26 0.124451D+01 0.094998 0.218742 Vib (V=0) 27 0.120616D+01 0.081406 0.187444 Vib (V=0) 28 0.117751D+01 0.070965 0.163402 Vib (V=0) 29 0.116671D+01 0.066964 0.154190 Vib (V=0) 30 0.116413D+01 0.066003 0.151978 Vib (V=0) 31 0.114707D+01 0.059589 0.137209 Vib (V=0) 32 0.113058D+01 0.053300 0.122728 Vib (V=0) 33 0.111785D+01 0.048382 0.111404 Vib (V=0) 34 0.111039D+01 0.045474 0.104708 Vib (V=0) 35 0.108988D+01 0.037379 0.086068 Vib (V=0) 36 0.108460D+01 0.035272 0.081216 Vib (V=0) 37 0.107944D+01 0.033197 0.076438 Vib (V=0) 38 0.107547D+01 0.031597 0.072755 Vib (V=0) 39 0.106869D+01 0.028851 0.066431 Vib (V=0) 40 0.106657D+01 0.027991 0.064451 Vib (V=0) 41 0.106523D+01 0.027445 0.063195 Vib (V=0) 42 0.105572D+01 0.023547 0.054218 Vib (V=0) 43 0.105545D+01 0.023437 0.053967 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.266984D+08 7.426485 17.100114 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000409 -0.000004199 -0.000001957 2 9 -0.000000223 -0.000003063 -0.000002050 3 9 0.000000309 0.000002014 -0.000002562 4 8 0.000000168 0.000001870 0.000000692 5 7 -0.000000403 -0.000001574 0.000003117 6 7 0.000000138 -0.000000236 -0.000001126 7 7 -0.000000065 0.000000184 0.000004383 8 7 -0.000000342 -0.000001718 0.000005129 9 7 0.000000022 0.000003280 0.000002686 10 6 0.000000028 0.000000081 -0.000000353 11 6 0.000000007 -0.000000503 -0.000002427 12 6 -0.000000282 -0.000001843 0.000001285 13 6 0.000000088 0.000000593 -0.000000978 14 6 0.000000288 0.000001492 -0.000003881 15 6 0.000000044 -0.000001393 -0.000001941 16 6 -0.000000046 -0.000000981 -0.000001803 17 6 0.000000249 0.000002659 -0.000000679 18 6 -0.000000330 -0.000001564 -0.000000911 19 6 0.000000002 -0.000000565 -0.000002360 20 6 0.000000401 0.000003181 -0.000001158 21 6 -0.000000330 -0.000002647 0.000003471 22 6 -0.000000232 -0.000003729 -0.000001222 23 6 0.000000257 0.000001566 -0.000002076 24 6 -0.000000232 -0.000000567 -0.000000062 25 6 -0.000000245 0.000000113 0.000005534 26 6 -0.000000068 -0.000001761 0.000000450 27 6 0.000000192 0.000001754 0.000000048 28 6 0.000000002 -0.000000745 0.000000774 29 6 0.000000448 0.000002763 0.000000995 30 6 -0.000000091 0.000001436 0.000001351 31 6 0.000000422 0.000002542 0.000001899 32 1 -0.000000079 -0.000001772 -0.000003250 33 1 -0.000000242 -0.000002010 0.000001990 34 1 -0.000000363 -0.000003447 0.000000509 35 1 0.000000397 0.000002790 -0.000003026 36 1 0.000000369 0.000002136 -0.000004291 37 1 0.000000315 0.000001076 -0.000005367 38 1 0.000000108 0.000001932 0.000002209 39 1 0.000000387 0.000003906 0.000000020 40 1 -0.000000073 -0.000001823 -0.000003022 41 1 0.000000522 0.000004808 -0.000000950 42 1 -0.000000503 -0.000004060 0.000002582 43 1 -0.000000477 -0.000005070 -0.000001020 44 1 -0.000000126 0.000001236 0.000006828 45 1 -0.000000382 -0.000003539 0.000000170 46 1 0.000000241 0.000002693 -0.000000126 47 1 -0.000000254 -0.000001778 0.000001363 48 1 0.000000392 0.000004483 0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006828 RMS 0.000002062 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000243 RMS 0.000000033 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 --- 0.00153 0.00183 0.00264 0.00290 0.00453 Eigenvalues --- 0.00581 0.00851 0.01041 0.01349 0.01377 Eigenvalues --- 0.01418 0.01552 0.01614 0.01700 0.01719 Eigenvalues --- 0.01826 0.01836 0.02169 0.02204 0.02274 Eigenvalues --- 0.02288 0.02305 0.02352 0.02410 0.02487 Eigenvalues --- 0.02615 0.02644 0.02744 0.02815 0.03380 Eigenvalues --- 0.03641 0.03664 0.03804 0.04110 0.04227 Eigenvalues --- 0.04373 0.04443 0.04679 0.04801 0.05177 Eigenvalues --- 0.05349 0.05643 0.06052 0.06747 0.07112 Eigenvalues --- 0.07712 0.07883 0.07951 0.08169 0.09261 Eigenvalues --- 0.09797 0.10478 0.10809 0.11169 0.11458 Eigenvalues --- 0.11603 0.11716 0.11728 0.11878 0.12239 Eigenvalues --- 0.12605 0.13234 0.13999 0.14533 0.15251 Eigenvalues --- 0.16016 0.17278 0.17298 0.17666 0.18004 Eigenvalues --- 0.18284 0.18563 0.18998 0.19138 0.19375 Eigenvalues --- 0.19585 0.19802 0.20828 0.21220 0.21408 Eigenvalues --- 0.22569 0.23151 0.23246 0.23481 0.24215 Eigenvalues --- 0.26555 0.27177 0.27557 0.28592 0.29562 Eigenvalues --- 0.30174 0.30248 0.30485 0.32631 0.33045 Eigenvalues --- 0.33958 0.34493 0.34744 0.34797 0.34905 Eigenvalues --- 0.34987 0.35373 0.35637 0.36221 0.36276 Eigenvalues --- 0.36468 0.36559 0.36841 0.36993 0.37061 Eigenvalues --- 0.37091 0.37297 0.37554 0.37589 0.38441 Eigenvalues --- 0.39306 0.39668 0.41013 0.41279 0.42599 Eigenvalues --- 0.42963 0.43931 0.44645 0.45437 0.46858 Eigenvalues --- 0.47254 0.47282 0.47733 0.48433 0.49238 Eigenvalues --- 0.49467 0.50883 0.52460 0.52636 0.53444 Eigenvalues --- 0.57091 0.60459 1.20013 Angle between quadratic step and forces= 70.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000164 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 3.31803 0.00000 0.00000 0.00000 0.00000 3.31803 R2 3.23230 0.00000 0.00000 0.00000 0.00000 3.23230 R3 2.56461 0.00000 0.00000 0.00000 0.00000 2.56461 R4 2.53995 -0.00000 0.00000 -0.00000 -0.00000 2.53995 R5 2.66851 -0.00000 0.00000 -0.00000 -0.00000 2.66851 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57209 0.00000 0.00000 0.00000 0.00000 2.57209 R8 2.73784 -0.00000 0.00000 -0.00000 -0.00000 2.73784 R9 2.54303 -0.00000 0.00000 -0.00000 -0.00000 2.54303 R10 2.45908 -0.00000 0.00000 -0.00000 -0.00000 2.45908 R11 2.60392 -0.00000 0.00000 -0.00000 -0.00000 2.60392 R12 2.50944 0.00000 0.00000 0.00000 0.00000 2.50944 R13 2.50442 -0.00000 0.00000 -0.00000 -0.00000 2.50442 R14 2.56174 0.00000 0.00000 0.00000 0.00000 2.56174 R15 2.20996 -0.00000 0.00000 -0.00000 -0.00000 2.20996 R16 2.94475 0.00000 0.00000 0.00000 0.00000 2.94475 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 2.88157 0.00000 0.00000 0.00000 0.00000 2.88157 R20 2.83728 0.00000 0.00000 0.00000 0.00000 2.83728 R21 2.07094 0.00000 0.00000 0.00000 0.00000 2.07094 R22 2.06690 0.00000 0.00000 0.00000 0.00000 2.06690 R23 2.06109 0.00000 0.00000 0.00000 0.00000 2.06109 R24 2.63641 0.00000 0.00000 0.00000 0.00000 2.63641 R25 2.63923 0.00000 0.00000 0.00000 0.00000 2.63923 R26 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06164 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R30 2.62885 -0.00000 0.00000 -0.00000 -0.00000 2.62885 R31 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R32 2.60158 -0.00000 0.00000 -0.00000 -0.00000 2.60158 R33 2.76637 0.00000 0.00000 0.00000 0.00000 2.76637 R34 2.62175 0.00000 0.00000 0.00000 0.00000 2.62175 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62031 -0.00000 0.00000 -0.00000 -0.00000 2.62031 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04354 -0.00000 0.00000 -0.00000 -0.00000 2.04354 R39 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R40 2.65423 0.00000 0.00000 0.00000 0.00000 2.65423 R41 2.65324 0.00000 0.00000 0.00000 0.00000 2.65324 R42 2.04281 -0.00000 0.00000 -0.00000 -0.00000 2.04281 R43 2.61424 0.00000 0.00000 0.00000 0.00000 2.61424 R44 2.05134 0.00000 0.00000 0.00000 0.00000 2.05134 R45 2.61651 0.00000 0.00000 0.00000 0.00000 2.61651 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65483 -0.00000 0.00000 -0.00000 -0.00000 2.65483 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04991 R49 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R50 2.05022 -0.00000 0.00000 -0.00000 -0.00000 2.05022 R51 2.68987 0.00000 0.00000 0.00000 0.00000 2.68987 A1 1.55788 -0.00000 0.00000 -0.00000 -0.00000 1.55788 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09113 -0.00000 0.00000 -0.00000 -0.00000 2.09113 A4 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.78018 -0.00000 0.00000 -0.00000 -0.00000 1.78018 A8 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A9 1.86456 0.00000 0.00000 0.00000 0.00000 1.86456 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A12 1.92263 -0.00000 0.00000 -0.00000 -0.00000 1.92263 A13 1.91523 0.00000 0.00000 0.00000 0.00000 1.91523 A14 1.92874 0.00000 0.00000 -0.00000 -0.00000 1.92874 A15 1.93822 0.00000 0.00000 0.00000 0.00000 1.93822 A16 1.95782 -0.00000 0.00000 0.00000 0.00000 1.95782 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92981 0.00000 0.00000 -0.00000 -0.00000 1.92981 A19 1.90649 -0.00000 0.00000 0.00000 0.00000 1.90649 A20 1.87858 0.00000 0.00000 0.00000 0.00000 1.87858 A21 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A22 1.89989 0.00000 0.00000 0.00000 0.00000 1.89989 A23 1.87579 0.00000 0.00000 0.00000 0.00000 1.87579 A24 1.89786 -0.00000 0.00000 -0.00000 -0.00000 1.89785 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89965 0.00000 0.00000 -0.00000 -0.00000 1.89965 A27 2.14042 -0.00000 0.00000 -0.00000 -0.00000 2.14042 A28 2.11305 0.00000 0.00000 -0.00000 -0.00000 2.11305 A29 2.02967 0.00000 0.00000 0.00000 0.00000 2.02967 A30 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A31 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A32 1.92714 -0.00000 0.00000 -0.00000 -0.00000 1.92714 A33 1.89487 0.00000 0.00000 0.00000 0.00000 1.89487 A34 1.89190 0.00000 0.00000 0.00000 0.00000 1.89190 A35 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A36 1.98689 0.00000 0.00000 -0.00000 -0.00000 1.98689 A37 2.11147 -0.00000 0.00000 -0.00000 -0.00000 2.11147 A38 2.18482 0.00000 0.00000 0.00000 0.00000 2.18482 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04527 -0.00000 0.00000 -0.00000 -0.00000 2.04527 A41 2.16040 -0.00000 0.00000 -0.00000 -0.00000 2.16040 A42 2.13354 0.00000 0.00000 -0.00000 -0.00000 2.13354 A43 2.05717 -0.00000 0.00000 -0.00000 -0.00000 2.05717 A44 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A45 2.00116 0.00000 0.00000 0.00000 0.00000 2.00116 A46 2.08194 -0.00000 0.00000 -0.00000 -0.00000 2.08194 A47 2.20008 -0.00000 0.00000 -0.00000 -0.00000 2.20008 A48 2.04543 -0.00000 0.00000 -0.00000 -0.00000 2.04543 A49 2.11285 0.00000 0.00000 0.00000 0.00000 2.11285 A50 2.12491 0.00000 0.00000 0.00000 0.00000 2.12491 A51 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 A52 2.12214 -0.00000 0.00000 0.00000 0.00000 2.12214 A53 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A54 1.93131 0.00000 0.00000 0.00000 0.00000 1.93131 A55 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A56 2.21548 -0.00000 0.00000 -0.00000 -0.00000 2.21548 A57 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92799 A58 2.10415 -0.00000 0.00000 -0.00000 -0.00000 2.10415 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-2.32871 D66 0.81764 0.00000 0.00000 -0.00000 -0.00000 0.81764 D67 -0.24753 -0.00000 0.00000 -0.00000 -0.00000 -0.24753 D68 2.89881 0.00000 0.00000 -0.00000 -0.00000 2.89881 D69 -0.00015 -0.00000 0.00000 0.00000 0.00000 -0.00015 D70 3.12811 0.00000 0.00000 0.00000 0.00000 3.12811 D71 -3.13132 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D72 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D73 -3.13077 -0.00000 0.00000 -0.00000 -0.00000 -3.13077 D74 0.01683 -0.00000 0.00000 -0.00000 -0.00000 0.01683 D75 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D76 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D77 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D78 -0.00723 0.00000 0.00000 0.00000 0.00000 -0.00723 D79 0.00369 -0.00000 0.00000 -0.00000 -0.00000 0.00369 D80 -3.13571 -0.00000 0.00000 -0.00000 -0.00000 -3.13571 D81 0.00109 -0.00000 0.00000 -0.00000 -0.00000 0.00109 D82 -3.14038 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D83 3.13655 -0.00000 0.00000 -0.00000 -0.00000 3.13655 D84 -0.00492 -0.00000 0.00000 -0.00000 -0.00000 -0.00492 D85 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D86 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D87 -3.13319 -0.00000 0.00000 -0.00000 -0.00000 -3.13319 D88 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13589 0.00000 0.00000 -0.00000 -0.00000 3.13589 D90 -0.00609 0.00000 0.00000 -0.00000 -0.00000 -0.00609 D91 -0.01012 -0.00000 0.00000 -0.00000 -0.00000 -0.01012 D92 3.13108 -0.00000 0.00000 -0.00000 -0.00000 3.13108 D93 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D94 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D95 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13970 0.00000 0.00000 0.00000 0.00000 3.13970 D98 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D99 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D100 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D102 -0.00239 -0.00000 0.00000 -0.00000 -0.00000 -0.00239 D103 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D104 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D105 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D106 0.00225 0.00000 0.00000 0.00000 0.00000 0.00225 D107 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D108 -3.13972 -0.00000 0.00000 0.00000 0.00000 -3.13972 D109 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D110 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D111 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D112 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D113 -0.00075 -0.00000 0.00000 -0.00000 -0.00000 -0.00075 D114 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D115 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D116 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D117 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14072 -0.00000 0.00000 0.00000 0.00000 -3.14072 D120 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D121 -0.00066 -0.00000 0.00000 -0.00000 -0.00000 -0.00066 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 D124 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 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=-4.104846D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7558 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7105 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3571 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3441 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4121 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4488 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3457 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3013 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3779 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3279 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3253 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3556 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1695 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5249 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5014 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0959 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0938 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3951 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4639 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4046 -DE/DX = 0.0 ! ! R41 R(24,27) 1.404 -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) 1.4036 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4234 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2599 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8288 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8132 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5552 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9106 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7734 -DE/DX = 0.0 ! ! A7 A(5,7,25) 101.997 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2956 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8313 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7827 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7543 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1584 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7346 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5085 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0517 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.175 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.977 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5702 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2339 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6348 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.726 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8558 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4746 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7391 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1362 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8421 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6368 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0687 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2917 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.373 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7241 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4168 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.568 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.3979 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2887 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8406 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9781 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1809 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0287 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1855 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7816 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.243 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8669 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8892 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.658 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2864 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0551 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1944 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0572 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7483 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3901 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5895 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0204 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6561 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.4035 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9376 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4659 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.559 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9711 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4946 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4064 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0989 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5425 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8658 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5917 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.4816 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.2059 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3105 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9868 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1812 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.832 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9634 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7951 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2416 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8992 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3217 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7791 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9078 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3595 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7326 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.651 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1531 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1959 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0291 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0325 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4575 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.2993 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3721 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.7039 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.9564 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.0635 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.5785 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1252 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9146 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4327 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.052 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7817 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7475 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.7678 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.038 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.3031 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2711 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3498 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2244 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4026 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3423 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1073 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8819 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2669 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2393 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0487 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5579 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4762 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9708 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.4148 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.8786 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.9286 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.4098 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.1163 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.0764 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.7071 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.9994 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.8066 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.4278 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.1272 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.5368 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.7871 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.658 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.7516 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.364 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9189 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.6714 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0205 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.3546 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.275 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.3498 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.3986 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.9766 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0112 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2326 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1558 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.1877 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5685 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6453 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4588 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2973 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.6258 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.0145 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.7134 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.425 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8471 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.1825 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.0896 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0084 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2273 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4114 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1757 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3801 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9645 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.033 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6224 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.46 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4144 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2112 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6631 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0624 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9304 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.711 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.2818 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2385 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.4985 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5183 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2584 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.6734 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.3489 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.58 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.3977 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9777 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.1045 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1489 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7689 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8915 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0256 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1156 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9674 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.889 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.1371 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.089 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.8849 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.873 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1291 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.1053 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8926 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0102 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9855 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.964 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0403 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0427 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.951 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9552 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.051 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0541 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9425 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9502 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0532 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.038 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9587 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9683 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0351 -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 0.320131D+01 0.813693D+01 0.271419D+02 x -0.215328D+01 -0.547309D+01 -0.182563D+02 y -0.115096D+01 -0.292545D+01 -0.975824D+01 z 0.207053D+01 0.526276D+01 0.175547D+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 0.381400D+03 0.565177D+02 0.628844D+02 aniso 0.306173D+03 0.453701D+02 0.504811D+02 xx 0.534942D+03 0.792702D+02 0.882000D+02 yx 0.431686D+02 0.639693D+01 0.711754D+01 yy 0.221548D+03 0.328301D+02 0.365284D+02 zx -0.493513D+02 -0.731310D+01 -0.813692D+01 zy -0.486257D+02 -0.720559D+01 -0.801730D+01 zz 0.387710D+03 0.574527D+02 0.639247D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.74005707 -0.98880374 3.18841023 9 -2.40449140 0.33801797 7.33871043 9 -11.17935896 -0.83252948 7.64905243 8 -2.73791264 0.10283593 -0.70468450 7 -2.54474772 4.69159447 2.56859175 7 2.72723159 -2.09344636 -1.09885114 7 -3.83201811 5.27510185 0.41961886 7 -5.26698695 7.60601508 3.72096544 7 9.68345234 -2.59239193 -13.69788761 6 -2.18333156 0.09570900 1.90555348 6 -0.42026074 -2.21128669 2.39636497 6 -0.80208907 2.58002035 2.58054126 6 -4.60141715 -0.17458261 3.46566399 6 -1.60683337 -4.64770943 1.41691665 6 2.16238076 -1.84174321 1.28120728 6 -4.61674396 -0.04372743 6.09877819 6 -6.93994960 -0.54619792 2.30003460 6 5.24479490 -1.60567793 -1.55091192 6 -6.78231169 -0.25319682 7.55371362 6 -9.17060723 -0.77399280 3.67229952 6 -3.44844153 6.07222908 4.50358438 6 6.62339941 -0.96913193 0.56154728 6 -9.04699369 -0.62170692 6.28525753 6 6.21922901 -1.80344913 -4.13241194 6 -5.42889910 7.03342613 1.22929656 6 8.76618425 -1.31375958 -4.69647715 6 4.59166713 -2.49782667 -6.10941530 6 9.66487925 -1.51142792 -7.14341681 6 5.46864623 -2.70270777 -8.56604784 6 8.01875114 -2.21089934 -9.10533880 6 8.93306695 -2.41963461 -11.62641709 1 -0.20395005 -2.33621335 4.45218426 1 0.67276291 2.92312436 1.17371410 1 0.06493188 2.50366673 4.44883515 1 -1.82188902 -4.56817932 -0.63193481 1 -3.46754332 -4.94586102 2.26245611 1 -0.41592599 -6.26720097 1.88451124 1 -3.44002738 1.75864903 -1.09574809 1 -6.98232582 -0.66719542 0.25413868 1 -6.69910414 -0.12895821 9.59434974 1 -10.97435714 -1.06409879 2.74710463 1 -2.71813615 5.90294090 6.40464526 1 8.60985171 -0.51935715 0.71146950 1 -6.74444563 7.93653417 -0.04616120 1 10.06641846 -0.76984353 -3.20599545 1 2.62310138 -2.87412119 -5.68143659 1 11.63607628 -1.12895444 -7.55601135 1 4.19499249 -3.24211657 -10.07940534 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.320131D+01 0.813693D+01 0.271419D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.320131D+01 0.813693D+01 0.271419D+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 0.381400D+03 0.565177D+02 0.628844D+02 aniso 0.306173D+03 0.453701D+02 0.504811D+02 xx 0.413833D+03 0.613237D+02 0.682318D+02 yx 0.102044D+01 0.151214D+00 0.168248D+00 yy 0.211092D+03 0.312807D+02 0.348044D+02 zx -0.720345D+02 -0.106744D+02 -0.118769D+02 zy 0.390409D+02 0.578527D+01 0.643698D+01 zz 0.519275D+03 0.769486D+02 0.856169D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\13-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7611764336,-1.45713204 45,2.5902989625\F,-3.561217695,-1.0445345654,1.7201982048\F,-6.9484693 399,-0.9924995971,-1.5195855654\O,-0.8079654945,0.3969758967,-1.196143 8328\N,-2.2554972038,1.9968778428,0.8659454747\N,1.6004993547,-1.02371 92818,0.1963456833\N,-2.0299900326,2.7903019833,-0.2167316867\N,-3.936 9281665,3.4103667365,0.8458886349\N,8.7934987908,0.5894266928,-1.73473 2325\C,-1.5236464448,-0.1462025801,-0.1067275072\C,-0.8424123735,-1.50 15724075,0.2498848029\C,-1.4268385089,0.8294949526,1.0885773862\C,-2.9 859929097,-0.3869176934,-0.484876421\C,-0.7598595589,-2.411120368,-0.9 712231335\C,0.5170019202,-1.309899392,0.8577771966\C,-3.9392666631,-0. 8228758673,0.4357697718\C,-3.4397418155,-0.1646424694,-1.7868944654\C, 2.6897290962,-0.8954944017,1.0305176649\C,-5.2719887264,-1.0335445298, 0.1230758879\C,-4.7665955133,-0.3634609612,-2.1545374365\C,-3.39835354 22,2.3722171016,1.469225951\C,2.4174630982,-1.0941215243,2.3653264705\ C,-5.6610356635,-0.7959307622,-1.1872585933\C,3.9979321265,-0.57651815 02,0.4561876329\C,-3.0676968483,3.6177801176,-0.1734740366\C,5.1381595 825,-0.4283312234,1.2628523148\C,4.1309297742,-0.4125168022,-0.9318760 527\C,6.3693913049,-0.129019801,0.7076379395\C,5.3578375908,-0.1131909 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